seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
NLANLIMNEIVDNGTAVKFDDIAGQDLAKQALQEIVILPSLRPELFTGLRAPARGLLLFGPPGNGKTMLAKAVAAESNATFFNISAASLTSKYVGEGEKLVRALFAVARELQPSIIFIDEVDSLLCERREGEHDASRRLKTEFLIEFDGVDRVLVMGATNRPQELDEAVLRRFIKRVYVSLPNEETRLLLLKNLLCKQGSPLTQKELAQLARMTDGYSGSDLTALAKDAALGPIRELKPEQVKNMSASEMRNIRLSDFTESLKKIKRSVSPQTLEAYIRWNKD
|
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCC(=O)O)Cc1ccc(cc1)O)CCC(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])Cc1ccc(cc1)O)CCC(=O)O)Cc1ccc(cc1)O
| 0.3 | 6.522879 |
[NH3+][C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
| 0.010792 |
LEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSRYSQPLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKRLFTGTLQYMAPEIIDYGKAADIWSLGCTIIEMATGKPPFYEAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLK
|
C[N@@H+]1CCO[C@@H](C1)COc1ccc2c(c1)C(=O)N(C2)c1cccc(n1)c1nncn1C(C)C
| 0.00631 | 8.19997 |
CC(C)n1cnnc1-c1cccc(N2Cc3ccc(OC[C@@H]4C[N@H+](C)CCO4)cc3C2=O)n1
| 1.08594 |
PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVIIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK
|
ONC(=O)[C@@H](c1ccc(cc1)c1cc(F)c(c(c1)F)F)NC(=O)C1CCCCC1
| 0.818 | 6.087247 |
O=C(N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)C1CCCCC1
| -0.268483 |
MSKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNVYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQVRAAENSR
|
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O
| 1 | 6 |
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
| -0.324415 |
ARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAGIPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKWNGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIILQEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWV
|
OC(=O)[C@@H](NC(=O)c1cc(sc1)CCCCC1=N[C@@H]2C(=C1)C(=O)NC(=N)N2)CCC(=O)O
| 0.009 | 8.045757 |
N=C1NC(=O)C2=CC(CCCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)=N[C@H]2N1
| 0.987077 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
O=N(=O)c1ccc(c(c1)S(=O)(=O)N)Cl
| 0.208 | 6.681937 |
NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
| 0.11276 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT
|
O=c1scc([nH]1)c1cc(NC(=O)C2CC2)cc(c1)S(=O)(=O)NC1CCCC1
| 0.06 | 7.221849 |
O=C(Nc1cc(-c2csc(=O)[nH]2)cc(S(=O)(=O)NC2CCCC2)c1)C1CC1
| 0.458886 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
|
Cc1ccsc1CNc1cnn(c(=O)c1Cl)C
| 20 | 4.69897 |
Cc1ccsc1CNc1cnn(C)c(=O)c1Cl
| -1.158478 |
ALSLTADQMVSALLDAEPPILYSEYDPTRPFSMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPSYDLLLEMLD
|
CC(C[N@@H+]1CCc2c([C@@]1(C)c1ccc(cc1)/C=C/C(=O)O)ccc(c2)O)C
| 0.044 | 7.356547 |
CC(C)C[N@@H+]1CCc2cc(O)ccc2[C@@]1(C)c1ccc(/C=C/C(=O)O)cc1
| 0.545239 |
EVQLVETGGGVVQPGRSLRLSCTASGFTFRDYWMSWVRQAPGKGLEWVADIHQDGQVRYYLDAVKGRFTISRDNAKSSLYLQMNSLGAEDTAVYYCARNFVRGFGWHFDLWGRGTLVTVSSASTKGPSVFPLAPSSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKS
|
[NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[N+](C)(C)C)CCC(=O)N)C)CCCNC(=N)N
| 0.011 | 7.958607 |
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)[C@@H](C)O)[C@@H](C)O
| 0.931207 |
STAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDKESLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISRKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRIIDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSMRISARDALDHEWIQTYTKEQISVDVPSLDNAILNIRQFQGTQKLAQAALLYMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRMKGQDASMLDASAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAFRMFDSDNSGKISSTELATIFGVSDVDSETWKSVLSEVDKNNDGEVDFDEFQQMLLKLCGN
|
CCOc1ccc2c(c1)ncc(c2)c1nn(c(c1C(=O)N)N)C(C)(C)C
| 0.007 | 8.154902 |
CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
| 1.057047 |
DVVTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEAYAKDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPIILGSPDDVLEFLKVYEKHS
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O
| 0.44 | 6.356547 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.09584 |
AHKSEIAHRFNDVGEEHFIGLVLITFSQYLQKCPYEEHAKLVKEVTDLAKACVADESAANCDKSLHDIFGDKICALPSLRDTYGDVADCCEKKEPERNECFLHHKDDKPDLPPFARPEADVLCKAFHDDEKAFFGHYLYEVARRHPYFYAPELLYYAQKYKAILTECCEAADKGACLTPKLDALKEKALISAAQERLRCASIQKFGDRAYKAWALVRLSQRFPKADFTDISKIVTDLTKVHKECCHGDLLECADDRADLAKYMCEHQETISSHLKECCDKPILEKAHCIYGLHNDETPAGLPAVAEEFVEDKDVCKNYEEAKDLFLGKFLYEYSRRHPDYSVVLLLRLGKAYEATLKKCCATDDPHACYAKVLDEFQPLVDEPKNLVKQNCELYEQLGDYNFQNALLVRYTKKVPQVSTPTLVEISRSLGKVGSKCCKHPEAERLPCVEDYLSVVLNRLCVLHEKTPVSEKVTKCCSESLVDRRPCFSALGPDETYVPKEFNAETFTFHADICTLPETERKIKKQTALVELVKHKPHATNDQLKTVVGEFTALLDKCCSAEDKEACFAVEGPKLVESSKATLG
|
COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C
| 0.12 | 6.920819 |
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
| 0.265902 |
GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFNPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHANGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFD
|
OC[C@@H](NC(=O)c1c[nH]n2c1nc(cc2=O)c1ccccc1)C
| 2.7 | 5.568636 |
C[C@@H](CO)NC(=O)c1c[nH]n2c(=O)cc(-c3ccccc3)nc12
| -0.600953 |
DMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLV
|
O=C[C@@H](NC(=O)[C@@H](NC(=O)C)CCCC[NH3+])CCCNC(=N)N
| 0.208 | 6.681937 |
CC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C=O)CCCNC(=N)N
| 0.11276 |
MLRVAVPNKGALSEPATEILAEAGYRRRTDSKDLTVIDPVNNVEFFFLRPKDIAIYVGSGELDFGITGRDLVCDSGAQVRERLALGFGSSSFRYAAPAGRNWTTADLAGMRIATAYPNLVRKDLATKGIEATVIRLDGAVEISVQLGVADAIADVVGSGRTLSQHDLVAFGEPLCDSEAVLIERAGTDGQDQTEARDQLVARVQGVVFGQQYLMLDYDCPRSALKKATAITPGLESPTIAPLADPDWVAIRALVPRRDVNGIMDELAAIGAKAILASDIRFCRF
|
OC(=O)[C@@H]([NH3+])CC1=NC=NC1
| 22 | 4.657578 |
[NH3+][C@@H](CC1=NC=NC1)C(=O)O
| -1.185014 |
CFEPPPATTTQTGFRGLSMGEVLHPATVKAKKERDAQYPPALAAVKAEGPPVSQVYKNVKVLGNLTEAEFLRTMTAITEWVSPQEGCTYCHDENNLASEAKYPYVVARRMLEMTRAINTNWTQHVAQTGVTCYTCHRGTPLPPYVRYLEPTLPLNNRETPTHVERVETRSGYVVRLAKYTAYSALNYDPFTMFLANDKRQVRVVPQTALPLVGVSRGKERRPLSDAYATFALMMSISDSLGTNCTFCHNAQTFESWGKKSTPQRAIAWWGIRMVRDLNMNYLAPLNASLPASRLGRQGEAPQADCRTCHQGVTKPLFGASRLKDYPELGPIK
|
CCNc1nc(nc(n1)Cl)N[C@@](C#N)(CC)C
| 6.2 | 5.207608 |
CCNc1nc(Cl)nc(N[C@@](C)(C#N)CC)n1
| -0.832401 |
TPWSKSELVRQLRDLGVRSGDMVMPHVSLRAVGPLADGPQTLVDALIEAVGPTGNILAFVSWRDSPYEQTLGHDAPPAAIAQSWPAFDPDHAPAYPGFGAINEFIRTYPGCRRSAHPDASMAAIGPDAAWLVAPHEMGAAYGPRSPIARFLAHAGKILSIGAGPDAVTALHYAEAVARIEGKRRVTYSMPLLREGKRVWVTTSDWDSNGILDEYAAPDGPDAVERIARDYLARTRVAQGPVGGAQSRLIDAADIVSFGIEWLEARHAA
|
[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)[NH3+])O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+]
| 27 | 4.568636 |
[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O
| -1.242032 |
APTAPSIDMYGSNNLQFSKIELAMETTSGYNDMVKYHELAKIKVKFNQWSGTSGDTYNVYFDGVKVATGAITGSQTTASFEYGQGGLYQMEIEACDATGCSKSAPVEITIADTDGSHLKPLTMNVDPNNKSYNTDPSIVMGTYFVEWGIYGRDYTVDNMPVDNLTHILYGFIPICGPNESVKSVGGNSFNALQTACRGVNDYEVVIHDPWAAYQKSFPQAGHEYSTPIKGNYAMLMALKQRNPDLKIIPSIGGWTLSDPFYDFVDKKNRDTFVASVKKFLKTWKFYDGVDIDWEFPGGGGAAADKGDPVNDGPAYIALMRELRVMLDELEAETGRTYELTSAIGVGYDKIEDVDYADAVQYMDYIFAMTYDFYGGWNNVPGHQTALYCGSFMRPGQCDGGGVDENGEPYKGPAYTADNGIQLLLAQGVPANKLVLGTAMYGRGWEGVTPDTLTDPNDPMTGTATGKLKGSTAQGVWEDGVIDYKGIKSFMLGANNTGINGFEYGYDAQAEAPWVWNRSTGELITFDDHRSVLAKGNYAKSLGLAGLFSWEIDADNGDILNAMHEGMA
|
S=CNc1ccc2c(c1)cc(o2)C1=NCCN1
| 1 | 6 |
S=CNc1ccc2oc(C3=NCCN3)cc2c1
| -0.324415 |
SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCP
|
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N(CCCC1CCCC1)C)CCC(=O)O)Cc1ccc(cc1)OP(=O)(O)O
| 0.4 | 6.39794 |
CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CCCC1CCCC1
| -0.069304 |
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDV
|
COc1cccc(c1c1ccc2c(c1)CC[NH2+]CC2)OCc1nccc(c1)C
| 0.0794 | 7.10018 |
COc1cccc(OCc2cc(C)ccn2)c1-c1ccc2c(c1)CC[NH2+]CC2
| 0.380887 |
GCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANR
|
CCCCCCOc1cccc(c1)CCCNC(=O)C[C@@H](C(=O)O)O
| 0.56 | 6.251812 |
CCCCCCOc1cccc(CCCNC(=O)C[C@H](O)C(=O)O)c1
| -0.162984 |
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKNIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGA
|
N#CC1=NC=C2C(=c3cc(cnc3=N2)c2ccc(cc2)N2CC[N@H+](CC2)C)C1
| 0.0013 | 8.886057 |
C[NH+]1CCN(c2ccc(-c3cnc4c(c3)=C3CC(C#N)=NC=C3N=4)cc2)CC1
| 1.525775 |
MQKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPPMFTLEERVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQALMAKLAV
|
COc1nnc(c(c1C)C)c1ccc(cc1)Cl
| 52 | 4.283997 |
COc1nnc(-c2ccc(Cl)cc2)c(C)c1C
| -1.424508 |
MQHLVLIGFMGSGKSSLAQELGLALKLEVLDTDMIISERVGLSVREIFEELGEDNFRMFEKNLIDELKTLKTPHVISTGGGIVMHENLKGLGTTFYLKMDFETLIKRLNQKERAKRPLLNNLTQAKELFEKRQALYEKNASFIIDARGGLNNSLKQVLQFIALQPSLS
|
Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc2c(c1)cc(cc2O)S(=O)(=O)O)S(=O)(=O)O
| 11 | 4.958607 |
Nc1ccc2c(O)c(/N=N/c3ccc4c(O)cc(S(=O)(=O)O)cc4c3)c(S(=O)(=O)O)cc2c1
| -0.99203 |
REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYITHWTVWITRFYIIGLFLFLTFLVFLAERRRNH
|
FC(c1ccc(cc1)O[C@@H](c1ccccc1)CC[NH2+]C)(F)F
| 2,540 | 2.595166 |
C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
| -2.507182 |
TVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQPDYLNAAVALETSLAPEELLNHTQRIELQQGRERWGPRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW
|
N=C1NC(=O)[C@@H]2C(=NC(C(=N2)C(=O)NCC[N@@H+]2CC[C@@H](CC2)SC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)(C)C)N1
| 2.55 | 5.59346 |
CC1(C)N=C2NC(=N)NC(=O)[C@H]2N=C1C(=O)NCC[NH+]1CCC(SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
| -0.585039 |
REDLEDYLHEMGEITASNVQNWLSGRILLIENLAQTLARDHSPETTQALLEQPLLGSTFLFTYLGQTDGTYTARPTSDLPADYDPRRRPWYNAATSAGQTTLTEPYMEPAIHELVLTIASPARQGGQPFGVVGGDLSLQTVVKIINSLDFGGMGYAFLVSGDGKILVHPDKDQVMKSLSDVYPRNTPKIGSGFSEAELHGNTRILSFSPVKGLSGLDWYIGISVDKDKAYAMLT
|
NC(=N)NCCC[C@@H](C(=O)O)[NH3+]
| 64 | 4.19382 |
N=C(N)NCCC[C@H]([NH3+])C(=O)O
| -1.482319 |
PIVQNLQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYS
|
COCCN/C=C\1/C(=O)N(C)c2c(N(C1=O)c1ccccc1)cc(cc2)C(F)(F)F
| 0.89 | 6.05061 |
COCCN/C=C1/C(=O)N(C)c2ccc(C(F)(F)F)cc2N(c2ccccc2)C1=O
| -0.29197 |
MELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRLG
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O
| 36 | 4.443697 |
O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -1.322128 |
HKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKTYETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYKFQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDYLSVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEFNAETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFAAFVEKCCKADDKETCFAEEGKKLVAASQAALG
|
CCCCCCCC/C=C\CCCCCCCC(=O)O
| 0.0085 | 8.070581 |
CCCCCCCC/C=C\CCCCCCCC(=O)O
| 1.002991 |
DVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENK
|
COc1cc(ccc1Nc1nccc(n1)C1=C2C=CN=C[C@H]2N=C1)O[C@@H]1CC[N@@H+](CC1)C
| 3.3 | 5.481486 |
COc1cc(OC2CC[NH+](C)CC2)ccc1Nc1nccc(C2=C3C=CN=C[C@H]3N=C2)n1
| -0.656823 |
LELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMAGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN
|
Clc1cc2C(=O)N=CCc2cc1O[C@@H]1C[NH2+]CC1
| 1.1 | 5.958607 |
O=C1N=CCc2cc(O[C@H]3CC[NH2+]C3)c(Cl)cc21
| -0.350951 |
DELYRQSLEIISRYLREQATGAKDRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
|
Clc1ccc(c(c1)Cl)[C@@H]1COc2c(N(C1)CC1CCC1)cc(cc2)C(=O)O
| 0.3 | 6.522879 |
O=C(O)c1ccc2c(c1)N(CC1CCC1)C[C@H](c1ccc(Cl)cc1Cl)CO2
| 0.010792 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCG
|
CCCOc1ccc(cc1)c1csc(c1CC(=O)NC(=N)N)c1ccccc1Cl
| 0.59 | 6.229148 |
CCCOc1ccc(-c2csc(-c3ccccc3Cl)c2CC(=O)NC(=N)N)cc1
| -0.177513 |
VIDRLVVQTSSGPVRGRSVTVQGREVHVYTGIPYAKPPVEDLRFRKPVPAEPWHGVLDATGLSATCVQERYEYFPGFSGEEIWNPNTNVSEDCLYINVWAPANTTNGLPILIWIYGGGFMTGSATLDIYNADIMAAVGNVIVASFQYRVGAFGFLHLAPEMPSEFAEEAPGNVGLWDQALAIRWLKDNAHAFGGNPEWMTLFGESAGSSSVNAQLMSPVTRGLVKRGMMQSGTMNAPWSHMTSEKAVEIGKALINDCNCNASMLKTNPAHVMSCMRSVDAKTISVQQWNSYSGILSFPSAPTIDGAFLPADPMTLMKTADLKDYDILMGNVRDEGTYFLLYDFIDYFDKDDATALPRDKYLEIMNNIFGKATQAEREAIIFQYTSWEGNPGYQNQQQIGRAVGDHFFTCPTNEYAQALAERGASVHYYYFTHRTSTSLWGEWMGVLHGDEIEYFFGQPLNNSLQYRPVERELGKRMLSAVIEFAKTGNPAQDGEEWPNFSKEDPVYYIFSTDDKIEKLARGPLAARCSFWNDYLPKVRSW
|
Ic1cccc(c1)CNc1c2CCCCc2nc2c1cccc2
| 0.00109 | 8.962573 |
Ic1cccc(CNc2c3c(nc4ccccc24)CCCC3)c1
| 1.574828 |
KGFEFTLMVVGESGLGKSTLINSLFKIERTVQIEASTVEIEERGVKLRLTVVDTPGYGDAINCRDCFKTIISYIDEQFERYLHDESGNRRHIIDNRVHCCFYFISPFGHGLKPLDVAFMKAIHNKVNIVPVIAKADTLTLKERERLKKRILDEIEEHSIKIYHLPDAEEDEDFKEQTRLLKASIPFSVVGSNQLIEAKGKKVRGRLYPWGVVEVENPEHNDFLKLRTMLITHMQDLQEVTQDLHYENFRSERLK
|
O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O
| 4.7 | 5.327902 |
N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
| -0.755283 |
DLPNDGGIKLVMAIIRPDKLADVKTALAEVGAPSLTVTNVSGRGSDLHQKVKVECVVADTPAEDVADAIADAAHTGEKGDGKIFILPVENAIQVRTGKTGRDAV
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O
| 10.6 | 4.974694 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.981717 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
N#CC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(OC)c(c2)OS(=O)(=O)N
| 1.5 | 5.823909 |
COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2CC#N
| -0.437303 |
MVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE
|
CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)CC#C
| 1,000 | 3 |
C#CCN(Cc1ccc(N)cc1)C(=O)NCC(=O)OCC
| -2.247652 |
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTQLQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIR
|
FC([C@@]1(C#CC2CC2)OC(=O)Nc2c1cc(Cl)cc2)(F)F
| 0.52 | 6.283997 |
O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
| -0.142351 |
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPPD
|
ONC(=O)C1N(CC(CN1S(=O)(=O)c1ccc(cc1)OC)(C)C)S(=O)(=O)c1ccc(cc1)OC
| 0.0184 | 7.735182 |
COc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
| 0.787974 |
TPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTKCPNNSGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNVKPLYFHR
|
OCC(Cn1nc(c(c1c1ccc(cc1)F)c1ccc2c(c1)NC(=O)CO2)C)(F)F
| 0.051 | 7.29243 |
Cc1nn(CC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
| 0.504134 |
LHMVKVALAGCPNVGKTSLFNALTGTKQYVANWPGVTVEKKEGVFTYKGYTINLIDLPGTYSLGYSSIDEKIARDYLLKGDADLVILVADSVNPEQSLYLLLEILEMEKKVILAMTAIDEAKKTGMKIDRYELQKHLGIPVVFTSSVTGEGLEELKEKIVEYAQKNTILHRMILDYGEKVESEIKKVENFLRDKKLRINPRYFALKYLSGDPEFYSEGVKLGLPELSEEERIGYRLLIAKRKREYVENVVKEAFA
|
O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O
| 14.8 | 4.829738 |
N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
| -1.074645 |
SIVIASAARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVNEVILGQVLPAGEGQNPARQAAMKAGVPQEATAWGMNQLCGSGLRAVALGMQQIATGDASIIVAGGMESMSMAPHCAHLRGGVKMGDFKMIDTMIKDGLTDAFYGYHMGTTAENVAKQWQLSRDEQDAFAVASQNKAEAAQKDGRFKDEIVPFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGTVTAGNASGLNDGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKALERAGWKIGDLDLVEANEAFAAQACAVNKDLGWDPSIVNVNGGAIAIGNPIGASGARILNTLLFEMKRRGARKGLATLCIGGGMGVAMCIESL
|
SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
| 30 | 4.522879 |
CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
| -1.271366 |
MEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCLALGTRRMAKKNAIVRSLPSVETLGCTSVICSKTGTLTTNQMSVCKMFIIDKVDGDFCSLNEFSITGSTYAPEGEVLKNDKPIRSGQFDGLVELATICALCNDSSLDFNETKGVYEKVGEATETALTTLVEKMNVFNTEVRNLSKVERANACNSVIRQLMKKEFTLEFSRDRKSMSVYCSPAKSSRAAVGNKMFVKGAPEGVIDRCNYVRVGTTRVPMTGPVKEKILSVIKEWGTGRDTLRCLALATRDTPPKREEMVLDDSSRFMEYETDLTFVGVVGMLDPPRKEVMGSIQLCRDAGIRVIMITGDNKGTAIAICRRIGIFGENEEVADRAYTGREFDDLPLAEQREACRRACCFARVEPSHKSKIVEYLQSYDEITAMTGDGVNDAPALKKAEIGIAMGSGTAVAKTASEMVLADDNFSTIVAAVEEGRAIYNNMKQFIRYLISSNVGEVVCIFLTAALGLPEALIPVQLLWVNLVTDGLPATALGFNPPDLDIMDRPPRSPKEPLISGWLFFRYMAIGGYVGAATVGAAAWWFMYAEDGPGVTYHQLTHFMQCTEDHPHFEGLDCEIFEAPEPMTMALSVLVTIEMCNALNSLSENQSLMRMPPWVNIWLLGSICLSMSLHFLILYVDPLPMIFKLKALDLTQWLMVLKISLPVIGLDEILKFIARNYLEG
|
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@@H]2[C@H]1O[C@@]1(O2)[C@H](C=C(C=C1N(=O)=O)N(=O)=O)N(=O)=O)CO[P@](=O)(O[P@@](=O)(CP(=O)(O)O)O)O
| 0.0167 | 7.777284 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)CP(=O)(O)O)[C@H]2O[C@@]3(O[C@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])=C[C@@H]3[N+](=O)[O-]
| 0.814964 |
DWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMNIKKEIINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPL
|
NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCC[NH2+]C1)c1cccc(c1)F
| 0.005 | 8.30103 |
NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCC[NH2+]C1
| 1.150727 |
HRTQLWFHGRISREESQRLIGQQGLVDGLFLVRESQRNPQGFVLSLCHLQKVKHYLILPSEEEGRLYFSMDDGQTRFTDLLQLVEFHQLNRGILPCLLRHCCT
|
OC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2COCCCCOC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC1=O)Cc1ccc(cc1)O)CC(=O)O)CC(=O)N)C(=O)N[C@H](C(=O)N1[C@H](C(=O)N[C@@H](CSCC(=O)N2)C(=O)N)CCC1)Cc1ccccc1
| 1.5 | 5.823909 |
NC(=O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2COCCCCOC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)CSCC(=O)N2
| -0.437303 |
MLDSKLKAPVFTVRTQGREYGEFVLEPLERGFGVTLGNPLRRILLSSIPGTAVTSVYIEDVLHEFSTIPGVKEDVVEIILNLKELVVRFLNPSLQTVTLLLKAEGPKEVKARDFLPVADVEIMNPDLHIATLEEGGRLNMEVRVDRGVGYVPAEKHGIKDRINAIPVDAVFSPVRRVAFQVEDTRLGQRTDLDKLTLRIWTDGSVTPLEALNQAVEILREHLTYFSNPQ
|
CCCC/C(=C/C=C(/C(=O)[C@@H]1C(=O)O[C@H](C=C1O)CCCC/C=N/C(=O)OC)\C)/C
| 4.99 | 5.301899 |
CCCC/C(C)=C/C=C(\C)C(=O)[C@@H]1C(=O)O[C@@H](CCCC/C=N/C(=O)OC)C=C1O
| -0.771953 |
MKWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKEMRDEGAHIIDIGGEFAKVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMIGK
|
CN1CC=Nc2c1[nH]c(=N)[nH]c2=O
| 86.699997 | 4.061981 |
CN1CC=Nc2c1[nH]c(=N)[nH]c2=O
| -1.566838 |
HEPRPNEECLQILGNAEKGAKFLSDAEIIQLVNAKHIPAYKLETLIETHERGVSIRRQLLSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAGHLVK
|
O[C@@H](C[C@H](CC(=O)O)O)CCc1c(c2ccc(cc2)F)c2c(n1C(C)C)C(=O)N(CCC2)c1ccccc1
| 0.0003 | 9.522879 |
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2c1C(=O)N(c1ccccc1)CCC2
| 1.934028 |
KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
|
O[C@@H]1[C@@H](CO[P@](=O)([C@@H](P(=O)(O)O)Cl)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 38 | 4.420217 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)[C@H](Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
| -1.337181 |
RITHDVGIKPLNPDDFWRCTSGLPSLMKTPKIRLMPGPGLLAMPTTVDGCVRTPSLVINDLIYAYTSNLITRGCQDIGKSYQVLQIGIITVNVPDLNPRISHTFNINDNRKSCSLALLNTDVYQLCSTPKVDERSDYASSGIEDIVLDIVNHDGSISTTRFKNNNISFDQPYAALYPSVGPGIYYKGKIIFLGYGGLEHPINENAICNTTGCPGKTQRDCNQASHSPWFSDRRMVNSIIVVDKGLNSIPKLKVWTISMRQNYWGSEGRLLLLGNKIYIYTRSTSWHSKLQLGIIDITDYSDIRIKWTWHNVLSRPGNNECPWGHSCPDGCITGVYTDAYPLNPTGSIVSSVILDSQKSRVNPVITYSTATERVNELAIRNKTLSAGYTTTSCITHYNKGYCFHIVEINHKSLDTFQPMLFKTEIPKSCS
|
OC[C@@H]([C@@H]([C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1NC(=O)C(C)C)N=N#N)F)O)O
| 4.8 | 5.318759 |
CC(C)C(=O)N[C@@H]1[C@@H](N=[N+]=[N-])[C@H](F)[C@@H](C(=O)O)O[C@H]1[C@@H](O)[C@@H](O)CO
| -0.761144 |
KNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKEEELVKIGKLNLVDLAGSENNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNKPE
|
Clc1ccc(cc1)C(c1ccccc1)(c1ccccc1)SC[C@@H](C(=O)O)[NH3+]
| 0.05 | 7.30103 |
[NH3+][C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(Cl)cc1)C(=O)O
| 0.509648 |
GLGGLERFCSPGKGRGLRALQPFQVGDLLFSCPAYAYVLTVNERGNHCEYCFTRKEGLSKCGRCKQAFYCNVECQKEDWPMHKLECSPMVVFGENWNPSETVRLTARILAKQKIHPERTPSEKLLAVKEFESHLDKLDNEKKDLIQSDIAALHHFYSKHLEFPDNDSLVVLFAQVNCNGFTIEDEELSHLGSAIFPDVALMNHSCCPNVIVTYKGTLAEVRAVQEIKPGEEVFTSYIDLLYPTEDRNDRLRDSYFFTCECQECTTKDKDKAKVEIRKLSDPPKAEAIRDMVRYARNVIEEFRRAKHYKSPSELLEICELSQEKMSSVFEDSNVYMLHMMYQAMGVCLYMQDWEGALQYGQKIIKPYSKHYPLYSLNVASMWLKLGRLYMGLEHKAAGEKALKKAIAIMEVAHGKDHPYISEIKQEIESH
|
O=C(c1cc([nH]c2-c1cnn2)c1ccccc1N1CC[NH+](CC1)CCc1ccc(c(c1)Cl)Cl)NCCC[NH+]1CCCC1
| 0.065 | 7.187087 |
O=C(NCCC[NH+]1CCCC1)c1cc(-c2ccccc2N2CC[NH+](CCc3ccc(Cl)c(Cl)c3)CC2)[nH]c2nncc1-2
| 0.436601 |
MEINDHQLSVAELEQKYQTSATKGLSASLAAELLLRDGPNALRPPRGTPEYVKFARQLAGGLQCLMWVAAAICLIAFAIQASEGDLTTDDNLYLALALIAVVVVTGCFGYYQEFKSTNIIASFKNLVPQQATVIRDGDKFQINADQLVVGDLVEMKGGDRVPADIRILQAQGCKVDNSSLTGESEPQTRSPECTHESPLETRNIAFFSTMCLEGTAQGLVVNTGDRTIIGRIASLASGVENEKTPIAIEIEHFVDIIAGLAILFGATFFIVAMCIGYTFLRAMVFFMAIVVAYVPEGLLATVTVCLSLTAKRLASKNCVVKNLEAVETLGSTSVICSKTGTLTQNRMTVSHLWFDNHIHSADTTEDQSGQTFDQSSETWRALCRVLTLCNRAAFKSGQDAVPVPKRIVIGDASETALLKFSELTLGNAMGYRERFPKVCEIPFNSTNKFQLSIHTLEDPRDPRHVLVMKGAPERVLERCSSILIKGQELPLDEQWREAFQTAYLSLGGLGERVLGFCQLYLSEKDYPPGYAFDVEAMNFPTSGLCFAGLVSMIDPPRATVPDAVLKCRTAGIRVIMVTGDHPITAKAIAASVGIISEGSETVEDIAARLRVPVDQVNRKDARACVINGMQLKDMDPSELVEALRTHPEMVFARTSPQQKLVIVESCQRLGAIVAVTGDGVNDSPALKKADIGVAMGIAGSDAAKNAADMILLDDNFASIVTGVEQGRLIFDNLKKSIAYTLTKNIPELTPYLIYITVSVPLPLGCITILFIELCTDIFPSVSLAYEKAESDIMHLRPRNPKRDRLVNEPLAAYSYFQIGAIQSFAGFTDYFTAMAQEGWFPLLCVGLRPQWENHHLQDLQDSYGQEWTFGQRLYQQYTCYTVFFISIEMCQIADVLIRKTRRLSAFQQGFFRNRILVIAIVFQVCIGCFLCYCPGMPNIFNFMPIRFQWWLVPMPFSLLIFVYDEIRKLGVRCCPG
|
C[NH2+]Cc1cc(n(c1)S(=O)(=O)c1cccnc1)c1ccccc1F
| 0.0024 | 8.619789 |
C[NH2+]Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1
| 1.355076 |
MLTPGNPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDIDGIQAIYG
|
NC(=O)C[C@@H]1CCCc2c1c1c(=O)[nH]c(nc1s2)C(=O)NCc1ccc2c(c1)NC(=O)CO2
| 0.0074 | 8.130768 |
NC(=O)C[C@@H]1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21
| 1.041576 |
PLVDMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
O=C([C@H](c1ccc(cc1)N1CCNC1=O)C)NC1=C[C@H](N=N1)C1CC1
| 0.002 | 8.69897 |
C[C@H](C(=O)NC1=C[C@@H](C2CC2)N=N1)c1ccc(N2CCNC2=O)cc1
| 1.405838 |
GNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGSTFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMANAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGRTSKKIVITDCGQLS
|
O=C(NCC(=O)N1CCCC1)NCc1ccc(cc1)N
| 500 | 3.30103 |
Nc1ccc(CNC(=O)NCC(=O)N2CCCC2)cc1
| -2.054668 |
DLTVEKAADVTWEEEAEQTGVSHNLMITVDDDGTMRIKD
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C=O)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)c1ccccc1)CCCC
| 5.6 | 5.251812 |
CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C=O)CCCNC(=N)N
| -0.804063 |
LQKILIGLILGAIVGLILGHYGYAHAVHTYVKPFGDLFVRLLKMLVMPIVFASCVVGAASISPARLGRVGVKIVVYYLLTSAFAVTLGIIMARLFNPGAGIHLAVGGQQFQPHQAPPLVHILLDIVPTNPFGALANGQVLPTIFFAIILGIAITYLMNSENEKVRKSAETLLDAINGLAEAMYKIVNGVMQYAPIGVFALIAYVMAEQGVHVVGELAKVTAAVYVGLTLQILLVYFVLLKIYGIDPISFIKHAKDAMLTAFVTRSSSGTLPVTMRVAKEMGISEGIYCFTLPLGATINMDGTALYQGVATFFIANALGSHLTVGQQLTIVLTAVLASIGTAGVPGAGAIMLAMVLHSVGLPLTDPNVAAAYAMILGIDAILDMGRTMVNVTGDLTGTAIVAKTE
|
OC(=O)C[C@@H](C(=O)O)[NH3+]
| 0.22 | 6.657578 |
[NH3+][C@@H](CC(=O)O)C(=O)O
| 0.097144 |
QTIKIGAQSMSESEIIASMQGQLIEHHTDLKTTTIKNLGSNAVQQQALMNGEIDIAATRYTGDALTGTLRMEPEKDPDKALALTQREFKKRYDLKWYDSYGFDNTYAFTVSKELADQYHLETVSDVKKWAPQLKLGVDNYWMKLKGNGYQDFTKTYGMTFGGTYPMQIGLVYDAVKSGKMDIVLAYSTDGRIKSYGLKMLKDDKQFFPPYDCSPVVPEKVLKEHPELEGIIKKMLGKIDTATMQELNYEVDGNLKEPSVVAKEYLEKHRYFE
|
OCC[AsH](C)(C)C
| 9 | 5.045757 |
C[AsH](C)(C)CCO
| -0.93616 |
AEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF
|
CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O
| 10 | 5 |
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
| -0.965494 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
|
O=c1[nH]c2ccccc2c2c1cccc2
| 0.014 | 7.853872 |
O=c1[nH]c2ccccc2c2ccccc12
| 0.864063 |
DALSPEQLVLTLLEAEPPHVLISRPASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKVPVYDLLLEMLNAH
|
Oc1ccc(cc1)[C@@H]1Oc2ccc(cc2[C@H]2[C@@H]1CC(C2)(F)F)O
| 0.00044 | 9.356547 |
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
| 1.827397 |
ESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAE
|
OC(=O)c1ccnc(c1)C[NH2+]Cc1ccccc1
| 0.95 | 6.022276 |
O=C(O)c1ccnc(C[NH2+]Cc2ccccc2)c1
| -0.310134 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGAWAGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHDEFRTAAVEGPFVTLDMEDCG
|
CC(=O)Nc1ccc(cc1)C[N@@H+]1CC[C@]2(CC1)C(=NC(=O)N2c1cccc(c1)F)NC1CCCCC1
| 2.8 | 5.552842 |
CC(=O)Nc1ccc(C[NH+]2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)cc1
| -0.611079 |
SPLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYINGHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKFG
|
OC(=O)CCn1nc(ccc1=O)c1cccnc1
| 220 | 3.657577 |
O=C(O)CCn1nc(-c2cccnc2)ccc1=O
| -1.826093 |
DIELTQSPASLSVATGEKVTIRCMTSTDIDDDMNWYQQKPGEPPKFLISEGNTLRPGVPSRFSSSGTGTDFVFTIENTLSEDVGDYYCLQSFNVPLTFGCGTKLEI
|
[NH3+]CCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC1=NC=NC1)CC(=O)O)[C@H](O)C)C(C)C)C(C)C)Cc1ccc(cc1)O)CC(=O)N)[NH3+]
| 0.022 | 7.657578 |
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=NC=NC1)C(=O)O)[C@@H](C)O)C(C)C
| 0.738223 |
RRELEELSVGSDGVLIWKIGSYGRRLQEAKAKPNLECFSPAFYTHKYGYKLQVSAFLNGNGSGEGTHLSLYIRVLPGAFDNLLEWPFARRVTFSLLDQSDPGLAKPQHVTETFHPDPNWKNFQKPGFGYPKFISHQDIRKRNYVRDDAVFIRAAVELP
|
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)[NH3+])CC(C)C
| 46.099998 | 4.336299 |
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
| -1.390979 |
SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFMKPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDFDQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEVFKPGKFVTTLFVNQKIEGFKRLDCQSAMFNDYNFVFTSFAK
|
C[NH+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(C)nc2c1ncnc2N)C
| 0.6 | 6.221849 |
Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](C[NH+](C)C)[C@@H](O)[C@H]1O
| -0.182192 |
GSHMGKKTKRTADSSSSEDEEEYVVEKVLDRRMVKGQVEYLLKWKGFSEEHNTWEPEKNLDCPELISEFMKKYKKMKEGENNK
|
OC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)C)CCCC[NH3+])[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[NH3+])CCC(=O)N)C)CCCNC(=N)N)CCCC[N+](C)(C)C
| 0.17 | 6.769551 |
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
| 0.168928 |
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDTVGTVNYMPPEAIKDMSSKISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ
|
Cn1ncc(c1)c1cc2c(n1C(=O)OC(C)(C)C)cc(nc2)Nc1ccc(cc1Cl)c1cncn1C
| 0.003 | 8.522879 |
Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncn5C)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
| 1.292949 |
EPEWTYPRLSCQGSTFQKALLISPHRFGEARGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTETYLDTPRPDDGSITGPCESNGDKGRGGIKGGFVHQRMASKIGRWYSRTMSKTERMGMELYVRYDGDPWTDSDALAHSGVMVSMKEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKKTWHSAATAIYCLMGSGQLLWDTVTGVDMAL
|
CCCN(C(=O)[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)[NH3+])C(=O)O)CCc1ccccc1
| 3.6 | 5.443697 |
CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H]([NH3+])[C@H]1NC(C)=O
| -0.681049 |
EYVKALPSQGLSSSAVLEKLKEYSSMDAFWQEGRASGTVYSGEEKLTELLVKAYGDFAWSNPLHPDIFPGLRKIEAEIVRIACSLFNGGPDSCGCVTSGGTESILMACKAYRDLAFEKGIKTPEIVAPQSAHAAFNKAASYFGMKIVRVPLTKMMEVDVRAMRRAISRNTAMLVCSTPQFPHGVIDPVPEVAKLAVKYKIPLHVDACLGGFLIVFMEKAGYPLEHPFDFRVKGVTSISADTHKYGYAPKGSSLVLYSDKKYRNYQFFVDTDWQGGIYASPTIAGSRPGGISAACWAALMHFGENGYVEATKQIIKTARFLKSELENIKGIFVFGNPQLSVIALGSRDFDIYRLSNLMTAKGWNLNQLQFPPSIHFCITLLHARKRVAIQFLKDIRESVTQIMKNPKAKTTGMGAIYGMAQTTVDRNMVAELSSVFLDSLYSTD
|
N#Cc1ccc(nc1)N1CCN(C[C@H]1C)c1nnc(c2c1cc(Cl)cc2)Cc1ccccc1
| 0.21 | 6.677781 |
C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccc(Cl)cc23)CCN1c1ccc(C#N)cn1
| 0.110096 |
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKFMLPDDDVQGIQSLYGPGDED
|
O=C(c1ccc(cc1)Oc1ccc(cc1)C#C[C@]1(O)C[N@@H+]2CC[C@H]1CC2)NCc1ccncc1
| 0.0794 | 7.10018 |
O=C(NCc1ccncc1)c1ccc(Oc2ccc(C#C[C@]3(O)C[N@H+]4CC[C@@H]3CC4)cc2)cc1
| 0.380887 |
MDTEKLMKAGEIAKKVREKAIKLARPGMLLLELAESIEKMIMELGGKPAFPVNLSINEIAAHYTPYKGDTTVLKEGDYLKIDVGVHIDGFIADTAVTVRVGMEEDELMEAAKEALNAAISVARAGVEIKELGKAIENEIRKRGFKPIVNLSGHKIERYKLHAGISIPNIYRPHDNYVLKEGDVFAIEPFATIGAGQVIEVPPTLIYMYVRDVPVRVAQARFLLAKIKREYGTLPFAYRWLQNDMPEGQLKLALKTLEKAGAIYGYPVLKEIRNGIVAQFEHTIIVEKDSVIVTTE
|
CSCC[C@H]([NH3+])C(=O)O
| 150,000 | 0.823909 |
CSCC[C@H]([NH3+])C(=O)O
| -3.642698 |
HMGQGGSNPKFENIAEGLRALLARSHVERTTDEGTWVAGVFVYGGSKTSLYNLRRGTALAIPQCRLTPLSRLPFGMAPGPGPQPGPLRESIVCYFMVFLQTHIFAEVLKDAIKDLVMTKPAPTCNIRVTVCSFDDGVDLP
|
OC(=O)c1ccccc1n1cccc1
| 2 | 5.69897 |
O=C(O)c1ccccc1-n1cccc1
| -0.517399 |
SPVQYLRWGDPAPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTYRAARILAMSKKNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKISAAQLVIAFILICIQLGIIVALFIMEPPDIMVYLICNTTNLGVVAPLGYNGLLILACTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERN
|
COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(c1)C
| 0.00086 | 9.065501 |
COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1
| 1.640813 |
PGSMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLR
|
O=Nc1c(OCC2CCCCC2)nc(nc1N)Nc1ccc(cc1)C(=O)N
| 0.034 | 7.468521 |
NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
| 0.617023 |
ECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDGTVNYMPPEAIKDMSISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQT
|
CCOc1nc(Nc2ccc(cc2)C(=O)N)cc(c1C#N)N
| 0.037 | 7.431798 |
CCOc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N
| 0.593481 |
MSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGE
|
COc1cc(OC)c2c(c1)n1c(nc(c1nn2)C)c1ccccc1Cl
| 0.00028 | 9.552842 |
COc1cc(OC)c2nnc3c(C)nc(-c4ccccc4Cl)n3c2c1
| 1.953237 |
TSVLFTEAELHTRMRGVAQRIADDYSNCNLKPLENPLVIVSVLKGSFVFTADMVRILGDFGVPTRVEFLRIRGKHVLVLEDILDTALTLREVVDSLKKSEPASIKTLVAIDKPGGRKIPFTAEYVVADVPNVFVVGYGLDYDQSYREVRDVVILKPSVY
|
O=c1nc[nH]c2c1ncn2CCCCP(=O)(O)O
| 58.599998 | 4.232102 |
O=c1nc[nH]c2c1ncn2CCCCP(=O)(O)O
| -1.457777 |
DNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQARGTELDCGIETKIPVDADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH
|
CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1cccc(c1)Cl
| 0.01 | 8 |
CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1cccc(Cl)c1
| 0.957743 |
SGSGEPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIENEEPVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKMANFQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKIVMDFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFAQIKGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNVVGYETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPKRIEYPLKAHQKVAIMRNIEKMLGEALGNPQEVGPLLNTMIKGRYN
|
OC(=O)c1ccc(c2c1cccn2)O
| 7.6 | 5.119186 |
O=C(O)c1ccc(O)c2ncccc12
| -0.889086 |
SRYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEEKELLKRIQIDSSDFLSTEEKEFLKKLQIDIRDLSEKEKEFLKKLKLDIQPYDINQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYLYENMNINNLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVDINERPALDNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEIKDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKYTKLITFNVHNRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRFVFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHEFGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFFAEAFRLMHSTDHAERLKVQKNAPKTFQFINDQIKFIINS
|
ONC(=O)C[C@H](C(=O)N[C@H](C(=O)NC)CC1=CN=C2C1=CC=CC2)CC(C)C
| 22.5 | 4.647818 |
CNC(=O)[C@H](CC1=CN=C2CC=CC=C12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
| -1.191271 |
MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRLRGK
|
C[NH2+][C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4[C@@H](NC(=O)[C@@H](NC2=O)c2cc(Oc5cc1ccc5O)cc(c2Cl)O)C(=O)N[C@H]1C(=O)N[C@H](C(=O)N[C@@H](c2c(-c5cc1ccc5O)ccc(c2)O)C(=O)NCCC[NH+](C)C)[C@@H](c1ccc(Oc(c3O)c4)c(Cl)c1)O
| 0.14 | 6.853872 |
C[NH2+][C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1ccc(O)cc1[C@@H](C(=O)NCCC[NH+](C)C)NC3=O
| 0.222984 |
NMDVIGERIKRIKEEHNSTWHYDDENPYKTWAYHGSYEVKATGSASSMINGVVKLLTKPWDVVPMVTQMAMTDTTPFGQQRVFKEKVDTRTPRPLPGTRKVMEITAEWLWRTLGRNKRPRLCTREEFTKKVRTNAADSAKAAVEDEEFWKLVDRERELHKLGKCGSCVYNMSRAIWYMWLGVRYLEFEALGFLNEDHWFSRENSYSGVEGEGLHKLGYILRDISKIPGGAMYADDTAGWDTRITEDDLHNEEKIIQQMDPEHRQLANAIFKLTYQNKVVKVQRPTPTGTVMDIISRKDQRGSGQVGTYGLNTFTNMEAQLVRQMEGEGVLTKADLENPHLLEKKITQWLETKGVERLKRMAISGDDCVVKPIDDRFANALLALNDMGKVRKDIPQWQPSKGWHDWQQVPFCSHHFHELIMKDGRKLVVPCRPQDELIGRARISQGAGWSLRETACLGKAYAQMWSLMYFHRRDLRLASNAICSAVPVHWVPTSRTTWSIHAHHQWMTTEDMLTVWNRVWIEENPWMEDKTPVTTWENVPYLGKREDQWCGSLIGLTSRATWAQNIPTAIQQVRSLIGNEEFLDYM
|
COc1ccc(cc1c1cccs1)CC(=O)O
| 29 | 4.537602 |
COc1ccc(CC(=O)O)cc1-c1cccs1
| -1.261927 |
DTKEQRILRYVQQNAKPGDPQSVLEAIDTYCTQKEWAMNVGDAKGQIMDAVIREYSPSLVLELGAYCGYSAVRMARLLQPGARLLTMEINPDCAAITQQMLNFAGLQDKVTILNGASQDLIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEKCGLLRKGTVLLADNVIVPGTPDFLAYVRGSSSFECTHYSSYLEYMKVVDGLEKAIYQGP
|
[NH3+]Cc1cccc(c1)NC(=O)Nc1ccc(cc1)C(=N)N
| 4.4 | 5.356547 |
N=C(N)c1ccc(NC(=O)Nc2cccc(C[NH3+])c2)cc1
| -0.736919 |
DQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL
|
CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCN1c2ccccc2Oc2c1cccc2
| 0.092 | 7.036212 |
CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
| 0.339879 |
KVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTEYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFK
|
COc1ccc(cc1c1cnc(c(n1)C(=O)c1cccnc1)N)N
| 2.8 | 5.552842 |
COc1ccc(N)cc1-c1cnc(N)c(C(=O)c2cccnc2)n1
| -0.611079 |
KYITFRSFTAVLIAFFLTLVLSPSFINRLRKIQRLFGGVKKYTPTMGGIVILIVVTLSTLLLMRWDIKYTWVVLLSFLSFGTIGFWDDYVKLKNKKGISIKTKFLLQVLSASLISVLIYYWADIDTILYFPFFKELYVDLGVLYLPFAVFVIVGSANAVNLTDGLDGLAIGPAMTTATALGVVAYAVGHSKIAQYLNIPYVPYAGELTVFCFALVGAGLGFLWFNSFPAQMFMGDVGSLSIGASLATVALLTKSEFIFAVAAGVFVFETISVILQIIYFRWTGGKRLFKRAPFHHHLELNGLPEPKIVVRMWIISILLAIIAISMLKLR
|
[NH3+]C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O[C@@H]([C@@H](C(=O)O)[NH2+]CCCNC(=O)[C@@H](NC(=O)[C@H]([C@@H]1CCNC(=N)N1)NC(=O)N[C@H](C(=O)O)C(C)C)CC(C)C)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O
| 0.0172 | 7.764472 |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCC[NH2+][C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
| 0.80675 |
TDNPDGIDYKTYDYVGVWGFSPLSNTNWFAAGSSTPGGITDWTATMNVNFDRIDNPSITVQHPVQVQVTSYNNNSYRVRFNPDGPIRDVTRGPILKQQLDWIRTQELSEGCDPGMTFTSEGFLTFETKDLSVIIYGNFKTRVTRKSDGKVIMENDEVGTASSGNKCRGLMFVDRLYGNAIASVNKNFRNDAVKQEGFYGAGEVNCKYQDTYILERTGIAMTNYNYDNLNYNQWDLRPPHHDGALNPDYYIPMYYAAPWLIVNGCAGTSEQYSYGWFMDNVSQSYMNTGDTTWNSGQEDLAYMGAQYGPFDQHFVYGAGGGMECVVTAFSLLQGKEFENQVLNKRSVMPPKYVFGFFQGVFGTSSLLRAHMPAGENNISVEEIVEGYQNNNFPFEGLAVDVDMQDNLRVFTTKGEFWTANRVGTGGDPNNRSVFEWAHDKGLVCQTNITCFLRNDNEGQDYEVNQTLRERQLYTKNDSLTGTDFGMTDDGPSDAYIGHLDYGGGVECDALFPDWGRPDVAEWWGNNYKKLFSIGLDFVWQDMTVPAMMPHKIGDDINVKPDGNWPNADDPSNGQYNWKTYHPQVLVTDMRYENHGREPMVTQRNIHAYTLCESTRKEGIVENADTLTKFRRSYIISRGGYIGNQHFGGMWVGDNSTTSNYIQMMIANNINMNMSCLPLVGSDIGGFTSYDNENQRTPCTGDLMVRYVQAGCLLPWFRNHYDRWIESKDHGKDYQELYMYPNEMDTLRKFVEFRYRWQEVLYTAMYQNAAFGKPIIKAASMYNNDSNVRRAQNDHFLLGGHDGYRILCAPVVWENSTERELYLPVLTQWYKFGPDFDTKPLEGAMNGGDRIYNYPVPQSESPIFVREGAILPTRYTLNGENKSLNTYTDEDPLVFEVFPLGNNRADGMCYLDDGGVTTNAEDNGKFSVVKVAAEQDGGTETITFTNDCYEYVFGGPFYVRVRGAQSPSNIHVSSGAGSQDMKVSSATSRAALFNDGENGDFWVDQETDSLWLKLPNVVLPDAVITIT
|
OC[C@@]1(F)OC[C@@H]([C@H]([C@@H]1O)O)O
| 6,500 | 2.187087 |
OC[C@@]1(F)OC[C@H](O)[C@@H](O)[C@@H]1O
| -2.768793 |
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQFKNRELQIMRKLDHCNIVRLRYFFYSSKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI
|
COc1ccc(cc1)c1ocnc1C(=O)NCc1ccncc1
| 0.398 | 6.400117 |
COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1
| -0.067908 |
MFEARLVQGSILKKVLEALKDLINEACWDISSSGVNLQSMDSSHVSLVQLTLRSEGFDTYRCDRNLAMGVNLTSMSKILKCAGNEDIITLRAEDNADTLALVFEAPNQEKVSDYEMKLMDLDVEQLGIPEQEYSCVVKMPSGEFARICRDLSHIGDAVVISCAKDGVKFSASGELGNGNIKLSQTSDKEEEAVTIEMNEPVQLTFALRYLNFFTKATPLSSTVTLSMSADVPLVVEYKIADMGHLKYYLAPKI
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH3+])CO)CC(=O)O)CCCNC(=N)N)Cc1ccccc1)CC(C)C
| 9.24 | 5.034328 |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)C[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O)C(C)C)[C@@H](C)O
| -0.943487 |
TRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFLDINSNLECAWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSNDLGVSHANYVNAVKTPASRAKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVDGFIAALQEIRTLLNQQTITDGRQALPYQLTIAGAGGAFFLSRYYSKLAQIVAPLDYINLMTYDLAGPWEKVTNHQAALFGDAAGPTFYNALREANLGWSWEELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVSGGNGGQYSSHSTPGEDPYPSTDYWLVGCEECVRDKDPRIASYRQLEQMLQGNYGYQRLWNDKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMFWHLGQDNRNGDLLAALDRYFNAADYDDSQLDMGTGLRYTGVGPGNLPIMTAPAYVPGTTYAQGALVSYQGYVWQTKWGYITSAPGSDSAWLKVGRVA
|
O=C1N[C@@H](C[C@H]2C=NC=N2)C(=O)N2[C@H]1CCC2
| 1,100 | 2.958607 |
O=C1N[C@@H](C[C@H]2C=NC=N2)C(=O)N2CCC[C@@H]12
| -2.274188 |
SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR
|
CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)NCB(O)O)CCc1ccc(cc1)O
| 11.3 | 4.946921 |
CCN1CCN(C(=O)N[C@H](CCc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
| -0.999521 |
MERCGWVSQDPLYIAYHDNEWGVPETDSKKLFEMICLEGQQAGLSWITVLKKRENYRACFHQFDPVKVAAMQEEDVERLVQDAGIIRHRGKIQAIIGNARAYLQMEQNGEPFADFVWSFVNHQPQMTQATTLSEIPTSTPASDALSKALKKRGFKFVGTTICYSFMQACGLVNDHVVGCCCYPGNKP
|
Nc1ncn(c2-c1ncn2)C
| 42 | 4.376751 |
Cn1cnc(N)c2ncnc1-2
| -1.365046 |
MDVFLMIRRHKTTIFTDAKESSTVFELKRIVEGILKRPPDEQRLYKDDQLLDDGKTLGEGFTSQTARPQAPATVGLAFRADDTFEALIEPFSSPPELPDVMK
|
CC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H]([C@@H]([C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)F)O
| 0.244 | 6.61261 |
CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@H](F)[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
| 0.068316 |
MRIVQPVIEQLKAQSHPVCHYIYDLVGLEHHLQHITSSLPSNCQMYYAMKANSERTILDTISQYVEGFEVASQGEIAKGLAFKPANHIIFGGPGKTDEELRYAVSEGVQRIHVESMHELQRLNAILEDEDKTQHILLRVNLARPTQFGISEDEVDDVIEAALVMPNIHLDGFHFHSISNNLDSNLHVDVVKLYFKKAKSWSEKHRFPLKHINLGGGIGVNYADLTSQFEWDNFVENFKTLIVEQEMEDVTLNFECGRFIVAHIGYYVTEVLDIKKVHGAWYAILRGGTQQFRLPVSWQHNHPFEIYRYKDNPYSFEKVSISRQDTTLVGQLCTPKDVFAREVQIDAISTGDVIVFKYAGAYGWSISHHDFLSHPHPEFIYLTQ
|
OC(=O)C(CC(=O)O)(CC(=O)O)O
| 280 | 3.552842 |
O=C(O)CC(O)(CC(=O)O)C(=O)O
| -1.893236 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.