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 |
|---|---|---|---|---|---|
LTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRERLLRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWEEFY | CC(=O)c1cccc(c1)Oc1ncccn1 | 500 | 3.30103 | CC(=O)c1cccc(Oc2ncccn2)c1 | -2.054668 |
SLFMSLIGMAVLLGIAVLLSSNRKAINLRTVGGAFAIQFSLGAFILYVPWGQELLRGFSDAVSNVINYGNDGTSFLFGGLVSGKMFEVFGGGGFIFAFRVLPTLIFFSALISVLYYLGVMQWVIRILGGGLQKALGTSRAESMSAAANIFVGQTEAPLVVRPFVPKMTQSELFAVMCGGLASIAGGVLAGYASMGVKIEYLVAASFMAAPGGLLFAKLMMPETEKPQDKPANVIDAAAGGASAGLQLALNVGAMLIAFIGLIALINGMLGGIGGWFGMPELKLEMLLGWLFAPLAFLIGVPWNEATVAGEFIGLKTVANEFVAYSQFAPYLTEAAPVVLSEKTKAIISFALCGFANLSSIAILLGGLGSLAPKRRGDIARMGVKAVIAGTLSNLMAATIAGFFL | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cccnc1=O | 120 | 3.920819 | O=c1ncccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -1.657334 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKEASTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK | NC(=N)C1=C[C@@H]2C=C(N=C2C=C1Cl)c1cccc(c1O)c1ccccc1 | 0.013 | 7.886056 | N=C(N)C1=C[C@@H]2C=C(c3cccc(-c4ccccc4)c3O)N=C2C=C1Cl | 0.884696 |
SVCAAQNCQRPCKDKVDWVQCDGGCDEWFHQVCVGVSPEMAENEDYICINCA | O=C[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 | 20.700001 | 4.68403 | 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](C=O)CCCNC(=N)N)[C@@H](C)O)[C@@H](C)O | -1.168056 |
PIATPYPVKEWLQPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSADVKLTDDFFISNELIEDENGELTEVEREPGANAIGMVAFKITVKTPEYPRGRQFVVVANDITFKIGSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARIGMAEEIVPLFQVAWNDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTERTVINGEERFVIKTIIGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVTCRSVGIGAYLVRLGQRAIQVEGQPIILTGAPAINKMLGREVYTSNLQLGGTQIMYNNGVSHLTAVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDRPVDFTPTNDETYDVRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVVGRARLGGIPLGVIGVETRTVENLIPADPANPNSAETLIQEPGQVWHPNSAFKTAQAINDFNNGEQLPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALVDYKQPIIIYIPPTGELRGGSWVVVDPTINADQMEMYADVNARAGVLEPQGMVGIKFRREKLLDTMNRLELLPIYGQISLQFADLHDRSSRMVAKGVISKELEWTEARRFFFWRLRRRLNEEYLIKRLSHQVGEASRLEKIARIRSWYPASVDHEDDRQVATWIEENYKTLDDKLKGLKLESFA | Cc1ccc2c(n1)ccc(c2)CC1CCN(CC1)C(=O)c1c2ccccc2cc2c1cccc2 | 0.325 | 6.488117 | Cc1ccc2cc(CC3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)ccc2n1 | -0.011494 |
KVTMNDFDYLKLLGKGTFGKVILVREKATGRYYAMKILRKEVIIAKDEVAHTVTESRVLQNTRHPFLTALKYAFQTHDRLCFVMEYANGGELFFHLSRERVFTEERARFYGAEIVSALEYLHSRDVVYRDIKLENLMLDKDGHIKITDFGLCKEGISDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHERLFELILMEEIRFPRTLSPEAKSLLAGLLKKDPKQRLGGGPSDAKEVMEHRFFLSINWQDVVQKKLLPPFKPQVTSEVDTRYFDDEFTAQSITMFEDFDYIADW | Clc1ccc(cc1)COCC[NH2+]CCNS(=O)(=O)c1cccc2c1ccnc2 | 0.23 | 6.638272 | O=S(=O)(NCC[NH2+]CCOCc1ccc(Cl)cc1)c1cccc2cnccc12 | 0.084768 |
DNHVYTRAAVAADAKQCSKIGRDALRDGGSAVDAAIAALLCVGLMNAHSMGIGGGLFLTIYNSTTRKAEVINAREVAPRLAFATMFNSSEQSQKGGLSVAVPGEIRGYELAHQRHGRLPWARLFQPSIQLARQGFPVGKGLAAALENKRTVIEQQPVLCEVFCRDRKVLREGERLTLPQLADTYETLAIEGAQAFYNGSLTAQIVKDIQAAGGIVTAEDLNNYRAELIEHPLNISLGDAVLYMPSAPLSGPVLALILNILKGYNFSRESVESPEQKGLTYHRIVEAFRFAYAKRTLLGDPKFVDVTEVVRNMTSEFFAAQLRAQISDDTTHPISYYKPEFYTP | C[C@@H](CC[C@@H](C(=O)O)[NH3+])O | 2,700 | 2.568636 | C[C@H](O)CC[C@H]([NH3+])C(=O)O | -2.52419 |
GAMAHVFPVELMKGPEGLGLSIIGMGVGADAGLEKLGIFVKTITDNGAAARDGRIQVNDQIIEVDGKSLVGVTQAYAASVLRNTSGLVKFQIGR | [NH3+]CCCC[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)C(C)C)Cc1ccc(cc1)O)CC1=CN=C2[C@@H]1C=CC=C2)CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CO)CCCC[NH3+])CC(=O)O | 50 | 4.30103 | CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CC(=O)O)C(C)C)C(=O)O | -1.413589 |
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI | O=c1[nH]ccc2c1cc(o2)c1ccncc1 | 0.13 | 6.886056 | O=c1[nH]ccc2oc(-c3ccncc3)cc12 | 0.243617 |
VHEFAKELDATNISIDKVVGAGEFGEVCSGRLKLPSKKEISVAIKTLKVGYTEKQRRDFLGEASIMGQFDHPNIIRLEGVVTKSKPVMIVTEYMENGSLDSFLRKHDAQFTVIQLVGMLRGIASGMKYLSDMGYVHRDLAARNILINSNLVCKVSDFGLSRVLKIPIRWTSPEAIAYRKFTSASDVWSYGIVLWEVMSYGERPYWEMSNQDVIKAVDEGYRLPPPMDCPAALYQLMLDCWQKDRNNRPKFEQIVSILDKLIRNPGSLKIITNLLL | CCCCN1C(=C[NH+]2C1=Nc1c2c(=O)[nH]c(=O)n1C)C1=C2C=NN=C2C=C[C@H]1C | 0.014 | 7.853872 | CCCCN1C(C2=C3C=NN=C3C=C[C@H]2C)=C[NH+]2C1=Nc1c2c(=O)[nH]c(=O)n1C | 0.864063 |
SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPT | COC(=O)c1cc(ccc1C(C(=O)O)(C(=O)O)F)C[C@@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C | 0.01 | 8 | COC(=O)c1cc(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(-c4ccccc4)cc3)C2=O)ccc1C(F)(C(=O)O)C(=O)O | 0.957743 |
EIPLKYGATNEGKRQDPAMQKFRDNRLGAFIHWGLYAIPGGEWNGKVYGGAAEWLKSWAKVPADEWLKLMDQWNPTKFDAKKWAKMAKEMGTKYVKITTKHHEGFCLWPSKYTKYTVANTPYKRDILGELVKAYNDEGIDVHFYFSVMDWSNPDYRYDIKSKEDSIAFSRFLEFTDNQLKELATRYPTVKDFWFDGTWDASVKKNGWWTAHAEQMLKELVPGVAINSRLRADDKGKRHFDSNGRLMGDYESGYERRLPDPVKDLKVTQWDWEACMTIPENQWGYHKDWSLSYVKTPIEVIDRIVHAVSMGGNMVVNFGPQADGDFRPEEKAMATAIGKWMNRYGKAVYACDYAGFEKQDWGYYTRGKNDEVYMVVFNQPYSERLIVKTPKGITVEKATLLTTGEDITVVETTRNEYNVSVPKKNPGEPYVIQLKVRAAKGTKSIY | O=CN[C@H]1C[C@@H](O)[C@@H]([C@@H]([C@@H]1C)O)O | 0.3716 | 6.429924 | C[C@@H]1[C@@H](NC=O)C[C@@H](O)[C@H](O)[C@@H]1O | -0.0488 |
VETISFSFSEFEPGNDNLTLQGAALITQSGVLQLTKINQNGMPAWDSTGRTLYAKPVHIWDMTTGTVASFETRFSFSIEQPYTRPLPADGLVFFMGPTKSKPAQGYGYLGIFNNSKQDNSYQTLGVEFDTFSNPWDPPQVPHIGIDVNSIRSIKTQPFQLDNGQVANVVIKYDASSKILHAVLVYPSSGAIYTIAEIVDVKQVLPEWVDVGLSGATGAQRDAAETHDVYSWSFQASLPE | OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C | 103 | 3.987163 | CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O | -1.614802 |
TDVTSKVTVEIGSIEGHNNTNKVEPHAGQRAVLKYKLKFENGLHQGDYFDFTLSNNVNTHGVSTARKVPEIKNGSVVMATGEVLEGGKIRYTFTNDIEDKVDVTAELEINLFIDPKTVQTNGNQTITSTLNEEQTSKELDVKYKDGIGNYYANLNGSIETFNKANNRFSHVAFIKPNNGKTTSVTVTGTLMKGSNQNGNQPKVRIFEYLGNNEDIAKSVYANTTDTSKFKEVTSNMSGNLNLQNNGSYSLNIENLDKTYVVHYDGEYLNGTDEVDFRTQMVGHPEGYTLTWDNGLVLYSN | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(=O)O)C)CCC(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)[NH3+])CCC(=O)N)CC1=NC=NC1)CC1=NC=NC1)CC(C)C)C | 3.7 | 5.431798 | CC(C)C[C@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C | -0.688677 |
VERIVSRDIARGYERIPIPCVNAVDSEPCPSNYKYVSQNCVTSPMNIDRNITHLQYCVCIDDCSSSNCMCGQLSMRCWYDKDGRLLPEFNMAEPPLIFECNHACSCWRNCRNRVVQNGLRARLQLYRTRDMGWGVRSLQDIPPGTFVCEYVGELISDSEADVREEDSYLFDLDNKDGEVYCIDARFYGNVSRFINHHCEPNLVPVRVFMAHQDLRFPRIAFFSTRLIEAGEQLGFDYGERFWDIKGKLFSCRCGSPKCRHS | COc1cc2nc(nc(c2cc1OC)N[C@@H]1CC[N@H+](CC1)Cc1ccccc1)N1CCC[N@H+](CC1)C | 0.7 | 6.154902 | COc1cc2nc(N3CCC[N@@H+](C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC | -0.225111 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKE | Clc1ccc(c(c1)S(=O)(=O)Nc1ccc(c(c1)c1c(O)ccc2c1cccc2)O)Cl | 0.7 | 6.154902 | O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1cc(Cl)ccc1Cl | -0.225111 |
MNFPNSTNLPRNPSMADYEARIFTFGTWIYSVNKEQLARAGFYALGEGDKVKCFHCGGGLTDWKPSEDPWEQHAKWYPGCKYLLEQKGQEYINNIHLTHSLEECLVR | COC[C@H]1C[NH2+][C@@H](C[N@@H+]1CC(=O)N1CC(c2c1cc(nc2)Cc1ccccc1)(C)C)C | 0.16 | 6.79588 | COC[C@H]1C[NH2+][C@H](C)C[N@@H+]1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3)cc21 | 0.185807 |
HAPPTLWSRVTKFGSGWGFWVSPTVFITTTHVVPTGVKEFFGEPLSSIAIHQAGEFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLAVRMGAIASMRIQGRLVHGQSGMLLDLGTIPGDCGAPYVHKRGNDWVVCGVHAAATKSGNTVVCAVQA | OC[C@@H]1CCC(=O)NCCCn2nnc(C[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)NC(=O)O)c2 | 2.4 | 5.619789 | CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)O)Cc2cn(nn2)CCCNC(=O)CC[C@@H](CO)NC1=O | -0.56816 |
PLGSNIEQYIHDLDSNSFELDLQFSEDEKRLLLEKQAGGNPWHQFVENNLILKMGPVDKRKGLFARRRQLLLTEGPHLYYVDPVNKVLKGEIPWSQELRPEAKNFKTFFVHTPNRTYYLMDPSGNAHKWCRKIQEVWRQRYQSH | OC[C@H](CO[P@](=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O | 0.021 | 7.677781 | O=P(O)(O)O[C@H]1[C@@H](O)[C@@H](O[P@](=O)(O)OC[C@H](O)CO)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O | 0.751175 |
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE | O=C(N1CCCC1)/C=C/c1cocc1 | 20 | 4.69897 | O=C(/C=C/c1ccoc1)N1CCCC1 | -1.158478 |
GRVRWARALYDFEALEEDELGFRSGEVVEVLDSSNPSWWTGRLHNKLGLFPANYVAPMMR | [NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C)CO)CC(=O)O)CCCNC(=N)N)CO | 0.22 | 6.657578 | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O | 0.097144 |
PKETTIFAMHLGKALDPNLPVFVKAEKDTNIKLVNVASQNQTDQIQAYNLMLTEGKLPDIVSYELSADLENLGIEGGLIPLEDLINQHAPNLKKFFEENPRYKKDAVAVDGHIYMIPNYYDYFNIKVSQGYFIRQDWLEKLGLKEPRTVDELYTTLKAFREKDPNGNGKKDEVPFFVRANNVRKVLTSLVDLFKASPIWYEENGMVKYGPAQKEFKHAIKELSKWYKEGLIDEEIFTRGLESRDYLLSNNLGGATDDWIASTSSYNRNLADKIPGFNLKLVLPYELNGNAKTRHARTTYLGGWGISKDAKDPVSLIKYFDYWYSVEGRRLWNFGIEGSEYTLVDGKPVFTDKVLKNPDGKTPLAVLREVGAQYRLGAFQDAQYELGWASESAKAGYKYYMDNDVVLDELPILKYTKEKSKEFVSIDTAMRAVVEEKAQQWILGSGDIDKEWDAYIKRLENLGLSKAEQIQNEAF | CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@@H]([C@@H]1O[C@@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)O)OS(=O)(=O)O)COS(=O)(=O)O | 3.86 | 5.413413 | CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O | -0.700464 |
DIVLTQSPSSLSASVGDRVTITCRASESVDGYGYSFLHWFQQKPGKAPKLLIYLASNLNSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQNNVDPWTFGQGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC | OC[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)CC(=O)N)[C@H](CC)C)CC1=NC=NC1)CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)[NH3+])CC(C)C)CC(=O)N)CC(=O)N | 0.03 | 7.522879 | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)O | 0.65187 |
EDPPACGSIVPRREWRALASECRERLTRPVRYVVVSHTAGSHCDTPASCAQQAQNVQSYHVRNLGWCDVGYNFLIGEDGLVYEGRGWNIKGAHAGPTWNPISIGISFMGNYMNRVPPPRALRAAQNLLACGVALGALRSNYEVKGHRDVQPTLSPGDRLYEIIQTWSHYRA | O[C@H]1C=C(O[C@H]([C@@H]1OS(=O)(=O)O)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)C(=O)O | 0.33 | 6.481486 | O=C(O)C1=C[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@H](O)[C@H](NS(=O)(=O)O)[C@H]2O)O1 | -0.015744 |
PLSIASGRLNQTILETGSQFGGVARWGQESHEFGMRRLAGTALDGAMRDWFTNECESLGCKVKVDKIGNMFAVYPGKNGGKPTATGSHLDTQPEAGKYDGILGVLAGLEVLRTFKDNNYVPNYDVCVVVWFNEEGARFARSCTGSSVWSHDLSLEEAYGLMSVGEDKPESVYDSLKNIGYIGDTPASYKENEIDAHFELHIEQGPILEDENKAIGIVTGVQAYNWQKVTVHGVGAHAGTTPWRLRKDALLMSSKMIVAASEIAQRHNGLFTCGIIDAKPYSVNIIPGEVSFTLDFRHPSDDVLATMLKEAAAEFDRLIKINDGGALSYESETLQVSPAVNFHEVCIECVSRSAFAQFKKDQVRQIWSGAGHDSCQTAPHVPTSMIFIPSKDGLSHNYYEYSSPEEIENGFKVLLQAIINYDNYRVIRGHQFPG | OC(=O)CNC(=O)C[NH3+] | 45,000 | 1.346787 | [NH3+]CC(=O)NCC(=O)O | -3.307491 |
SDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFH | COC(=O)[C@H](NC(=O)c1cc(c(s1)S(=O)(=O)Nc1cc(ccc1Cl)C(F)(F)F)C)Cc1ccccc1 | 0.145 | 6.838632 | COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(C)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1 | 0.213214 |
KWEMERTDITMKHKLGGGQYGEVYVGVWKKYSLTVAVKTLDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTLEPPFYIVTEYMPYGNLLDYLRECNREEVTAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHVVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNTFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYDLLEKGYRMEQPEGCPPKVYELMRACWKWSPADRPSFAETHQAFETMFHD | Cc1n[nH]c(c1)Nc1nc(Sc2ccc(cc2)NC(=O)C2CC2)nc(c1)N1CC[NH+](CC1)C | 0.004 | 8.39794 | Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1 | 1.212854 |
NPNYSFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFLRETRPRPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRAGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYG | C=CCNS(=O)(=O)c1cccc(c1)C(=O)Nc1nc2c(n1[C@@H]1CC[C@@H](CC1)CO)ccc(c2)C[NH+]1CCCCC1 | 0.005 | 8.30103 | C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3cc(C[NH+]4CCCCC4)ccc3n2[C@H]2CC[C@@H](CO)CC2)c1 | 1.150727 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE | CCN(c1cc(ccc1N(C=O)C)C(=O)Nc1ccc(cc1C)C)C1CCCC1 | 0.0209 | 7.679854 | CCN(c1cc(C(=O)Nc2ccc(C)cc2C)ccc1N(C)C=O)C1CCCC1 | 0.752504 |
VEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIRTTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVDKDGNPCKVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRARATLHNWAIPVPGNPDHVYVWLDALTNYLTGSRLRVDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKDRKKISKSLGNVFDPVEKAEEFGYDALKYFLLRESGFSDDGDYSDKNMIARLNGELADTLGNLVMRCTSAKINVNGEWPSPAAYTEEDESLIQLIKDLPGTADHYYLIPDIQKAIIAVFDVLRAINAYVTDMAPWKLVKTDPERLRTVLYITLEGVRVTTLLLSPILPRKSVVIFDMLGVPEVHRKGIENFEFGAVPPGTRLGPAVEGEVLFSKRSTE | O=C(Nc1cscc1)NCCC[NH2+]Cc1c(C)sc2c1cccc2 | 1.36 | 5.866461 | Cc1sc2ccccc2c1C[NH2+]CCCNC(=O)Nc1ccsc1 | -0.410024 |
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVK | OCCNc1ccc2c3c1cccc3C(=O)N(C2=O)c1cccc(c1)Br | 0.02 | 7.69897 | O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Br)c1 | 0.764759 |
MQILLANPRGFCAGVDRAISIVENALAIYGAPIYVRHEVVHNRYVVDSLRERGAIFIEQISEVPDGAILIFSAHGVSQAVRNEAKSRDLTVFDATCPLVTKVHMEVARASRRGEESILIGHAGHPEVEGTMGQYSNPEGGMYLVESPDDVWKLTVKNEEKLSFMTQTTLSVDDTSDVIDALRKRFPKIVGPRKDDICYATTNRQEAVRALAEQAEVVLVVGSKNSSNSNRLAELAQRMGKRAFLIDDAKDIQEEWVKEVKCVGVTAGASAPDILVQNVVARLQQLGGGEAIPLEGREENIVFEVPKELR | SC/C(=C/CO[P@@](=O)(OP(=O)(O)O)O)/C | 0.21 | 6.677781 | C/C(=C\CO[P@](=O)(O)OP(=O)(O)O)CS | 0.110096 |
APRVITLSPANTELAFAAGITPVGVSSYSDYPPQAQKIEQVSTFQGMNLERIVALKPDLVIAWRGGNAERQVDQLASLGIKVMWVDATSIEQIANALRQLAPWSPQPDKAEQAAQSLLDQYAQLKAQYADKPKKRVFLQFGINPPFTSGKESIQNQVLEVCGGENIFKDSRVPWPQVSREQVLARSPQAIVITGKIPVIPLTSDWFERASPRIILAAQQLCNALSQVD | C[C@H](CNC(=O)CC[C@@]1(C)C2=C(C)C3=[N+]4[Co@@]56N2[C@H]([C@@H]1CC(=O)N)[C@@]1([N+]6=C([C@H]([C@]1(C)CC(=O)N)CCC(=O)N)C(=C1[N+]5=C(C=C4C([C@@H]3CCC(=O)N)(C)C)[C@H]([C@]1(C)CC(=O)N)CCC(=O)N)C)C)O | 0.03 | 7.522879 | CC1=C2[N+]3=C(C=C4[N+]5=C(C(C)=C6N7[C@H]([C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)O)[C@]6(C)[N+](=C1[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O)[Co@@]753)[C@@H](CCC(N)=O)C4(C)C)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O | 0.65187 |
EPPPEPRITLKVGGQPVTFLVDTGAQHSVLTQNPGPLSDKSAWVQGATGGKRYRWTTDRKVHLATGKVTHSFLHVPDCPYPLLGRDLLTKLKAQIHFEGSGAQVVGPMGQPLQ | CC(C[C@@H]([C@H](CC(=O)N)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)C | 1.442 | 5.841035 | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(N)=O)C(C)C)C(C)C | -0.426324 |
GEADCGLRPLFEKKSLEDKTERELLESYID | O=C(C[C@@H](C(=O)N(Cc1ccccc1)CC(=O)O)NS(=O)(=O)c1ccc2c(c1)cccc2)NC[C@@H]1CCCN(C1)C(=N)N | 0.00068 | 9.167491 | N=C(N)N1CCC[C@@H](CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)Cc2ccccc2)C1 | 1.706197 |
KPYNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGWAKHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIMDEDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHIEDVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAVQHFYNIKLEGKVPMHKLFLEMLEAKV | Oc1ccc(cc1)C(c1ccccc1)(C)C | 0.0139 | 7.856985 | CC(C)(c1ccccc1)c1ccc(O)cc1 | 0.866059 |
PLHPYWPQHLRLDNFVPNDRPTWHILAGLFSVTGVLVVTTWLLSGRTWRRLSLCWFAVCGFIHLVIEGWFVLYYEDLLGDQAFLSQLWKEYAKGDSRYILGDNFTVCMETITACLWGPLSLWVVIAFLRQHPLRFILQLVVSVGQIYGDVLYFLTEHRDGFQHGELGHPLYFWFYFVFMNALWLVLPGVLVLDAVKHLTHAQSTLD | CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCC[NH+](C)C)/c1ccccc1 | 0.165 | 6.782516 | CC/C(=C(\c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 0.17724 |
EFDNVELKDLANVLSFGEAKLGDNGQKFNFLFHTASSNVWVPSIKCTSESCESKNHYDSSKSKTYEKDDTPVKLTSKAGTISGIFSKDLVTIGKLSVPYKFIEMTEIVGFEPFYSESDVDGVFGLGWKDLSIGSIDPYIVELKTQNKIEQAVYSIYLPPENKNKGYLTIGGIEERFFDGPLNYEKLNHDLMWQVDLDVHFGNVSSKKANVILDSATSVITVPTEFFNQFVESASVFKVPFLSLYVTTCGNTKLPTLEYRSPNKVYTLEPKQYLEPLENIFSALCMLNIVPIDLEKNTFVLGDPFMRKYFTVYDYDNHTVGFALAKN | O=C(N[C@H]([C@@H](C(=O)N1CSC([C@H]1C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(C)C)O)Cc1ccccc1)COc1c(C)cccc1C | 0.69 | 6.161151 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O | -0.221105 |
XMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | Brc1cnn2c1cc(cc2NCc1cncnc1)c1ccccc1 | 0.1 | 7 | Brc1cnn2c(NCc3cncnc3)cc(-c3ccccc3)cc12 | 0.316664 |
PERTFIMVKPDGVQRGLVGEVIQRFERRGYKLVAIKMMHASEQLLQTHYEALKSLSFFPKLVAYMSSGPVVPMVFEGRKVVENGRTMLGATKPEASCPGSIRGDYCQDVGRNVVHGSDSTESANREINLWFSPQELCQYKQAVDPWIHE | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 1.45 | 5.838632 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.427865 |
VVGGTDADEGEWPWQVSLHALGQGHICGASLISPNWLVSAAHCYIDDRGFRYSDPTQWTAFLGLHDQSQRSAPGVQERRLKRIISHPFFNDFTFDYDIALLELEKPAEYSSMVRPICLPDASHVFPAGKAIWVTGWGHTQYGGTGALILQKGEIRVINQTTCENLLPQQITPRMMCVGFLSGGVDSCQGDSGGPLSSVEADGRIFQAGVVSWGDGCAQRNKPGVYTRLPLFRDWIKENTGV | NC(=N)NCCC[C@@H]([C@@H](c1nc2c(s1)cccc2)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1 | 0.0081 | 8.091515 | CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)[C@H](O)c1nc2ccccc2s1 | 1.016411 |
AKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKVLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAPS | CC[C@H]1N(C2CCCC2)c2nc(ncc2N(C1=O)C)Nc1ccc(cc1OC)C(=O)N[C@@H]1CC[N@H+](CC1)C | 0.005 | 8.30103 | CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1 | 1.150727 |
SAKVIQGSLDSLPQEVRKFVEGNAQLCQPEYIHICDGSEEEYGRLLAHMQEEGVIRKLKKYDNCWLALTDPRDVARIESKTVIITQEQRDTVPIPKSGQSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLAKIGIELTDSPYVVASMRIMTRMGTSVLEALGDGEFIKCLHSVGCPLPLKKPLVNNWACNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRIASRLAKEEGWLAEHMLILGITNPEGKKKYLAAAFPSACGKTNLAMMNPTLPGWKVECVGDDIAWMKFDAQGNLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLAPGVTITSWKNKEWRPQDEEPCAHPNSRFCTPASQCPIIDPAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATKVIMHDPFAMRPFFGYNFGKYLAHWLSMAHRPAAKLPKIFHVNWFRKDKNGKFLWPGFGENSRVLEWMFGRIEGEDSAKLTPIGYVPKEDALNLKGLGDVNVEELFGISKEFWEKEVEEIDKYLEDQVNADLPYEIERELRALKQRISQM | OC(=O)COP(=O)(O)O | 1,460 | 2.835647 | O=C(O)COP(=O)(O)O | -2.353015 |
HHHHHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE | COc1ccc(cc1S(=O)(=O)Nc1cc2OC(C)(C)C(=O)Nc2cc1O)Br | 0.63 | 6.200659 | COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(cc1O)NC(=O)C(C)(C)O2 | -0.195776 |
DYEIQRERIELGRCIGEGQFGDVHQGIYMSPPALAVAIKTCKNCTSDSVREKFLQEALTMRQFDHPHIVKLIGVITENPVWIIMELCTLGELRSFLQVRKYSLDLASLILYAYQLSTALAYLESKRFVHRDIAARNVLVSSNDCVKLGDLPIKWMAPESINFRRFTSASDVWMFGVCMWEILMHGVKPFQGVKNNDVIGRIENGERLPMPPNCPPTLYSLMTKCWAYDPSRRPRFTELKAQLSTILEEEKAQ | O=C1NN=C2N(C1)c1ccccc1OC2 | 156 | 3.806875 | O=C1CN2C(=NN1)COc1ccccc12 | -1.730381 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [NH3+]Cc1cccc2c1OCCCO2 | 136 | 3.866461 | [NH3+]Cc1cccc2c1OCCCO2 | -1.692182 |
KNYTFRCLQMSSFANRSWSRTDSVVWLGDLQTHRWSNDSATISFTKPWSQGKLSNQQWEKLQHMFQVYRVSFTRDIQELVKMMSPKEDYPIEIQLSAGCEMYPGNASESFLHVAFQGKYVVRFWGTSWQTVPGAPSWLDLPIKVLNADQGTSATVQMLLNDTCPLFVRGLLEAGKSDLEKQEKPVAWLSSVPSSHRQLVCHVSGFYPKPVWVMWMRGDQEQQGTHRGDFLPNADETWYLQATLDVEAGEEAGLACRVKHSSLGGQDIILYW | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)OCc1ccccc1 | 0.0185 | 7.732828 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC | 0.786465 |
SMSKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAILS | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | 165 | 3.782516 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -1.745997 |
AGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPASGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKV | Oc1ccc(cc1)/N=N/c1ccccc1C(=O)O | 140 | 3.853872 | O=C(O)c1ccccc1/N=N/c1ccc(O)cc1 | -1.700252 |
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVV | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)I | 10.9 | 4.962574 | Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -0.989487 |
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVKSRWSLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSL | OCCCNc1ncc2c(n1)n(C)c(=O)c(c2)c1c(F)ccc(c1F)NS(=O)(=O)CCC | 0.007 | 8.154902 | CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NCCCO)nc3n(C)c2=O)c1F | 1.057047 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | Clc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(c1ccccc1)c1ccccc1)[NH3+] | 0.047 | 7.327902 | [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C(c1ccccc1)c1ccccc1 | 0.526875 |
HHHMLHLLEQIRAYCETCWEWQEAHNPMPAPVEHQICPAVCVLMKLSFDEEHRHAMNELGGLQAIAELLQVDCEMYGLTNDHYSITLRRYAGMALTNLTFGDVANKATLCSMKGCMRALVAQLKSESEDLQQVIASVLRNLSWRADVNSKKTLREVGSVKALMECALEVKKESTLKSVLSALWNLSAHCTENKADICAVDGALAFLVGTLTYRSQTNTLAIIESGGGILRNVSSLIATNEDHRQILRENNCLQTLLQHLKSHSLTIVSNACGTLWNLSARNPKDQEALWDMGAVSMLKNLIHSKHKMIAMGSAAALRNLMANRPAKYKDAN | CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)C)CCC(=O)O)C)C | 0.23 | 6.638272 | CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O | 0.084768 |
RFRRADEVKSMFSSNRQKILERTEILNQEWKQRRIQPVHILTSVRECSVTSDLDFPTQVIPLKTLNAVASVPIMYSWSPLQQNFMVEDTPNIDGPNAKSVQREQSLHSFHTLFCRRCFKYDCFLHPFHATPNTYKRWSGAEASMFRVLIGTYYDNFCAIARLIGTKTCRQVYEFRVKVYNYQPCDHPRQPCDSSCPCVIAQNFCEKFCQCSSECQNRFPGCRCKAQCNTKQCPCYLAVRECDPDLCLTCGAADHRDSKNVSCKNCSIQRGSKKHLLLAPSDVAGWGIFIKDPVQKNEFISEYCGEIISQDEADRRGKVYDKYMCSFLFNLNNDFVVDATRKGNKIRFANHSVNPNCYAKVMMVNGDHRIGIFAKRAIQTGEELFFDYRYSQNRLYFHSDTCLPLRPQEMEVDSEDEKDPEWLREKTITQIEEFSDVNEGEKEVMKLWNLHVMKHGFIADNQMNHACMLFVENYGQKIIKKNLCRNFMLHLVSMHDFNLISIMSIDKAVTKLREMQQK | CC[C@@H](n1cc(c2c1cc(cc2C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(nc1)N1CC[NH2+]CC1)C)C | 28.6 | 4.543634 | CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CC[NH2+]CC4)nc3)cc21 | -1.25806 |
MAMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFGHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSER | O=C1C=C(N=C([C@@H]1O)C(=O)O)c1ccc(cc1C)c1noc(=O)[nH]1 | 0.00012 | 9.920818 | Cc1cc(-c2noc(=O)[nH]2)ccc1C1=CC(=O)[C@@H](O)C(C(=O)O)=N1 | 2.189139 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | [NH3+]Cc1csc(n1)c1cccs1 | 232 | 3.634512 | [NH3+]Cc1csc(-c2cccs2)n1 | -1.840879 |
LNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEF | C[N@@H+]1CC[C@H](CC1)c1cnn(c1)c1nccc2c1nc[nH]c2=O | 0.693 | 6.159267 | C[NH+]1CCC(c2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1 | -0.222312 |
PGEGTQVHPRAPLLQILKVAGAQEEVFTVKEVMHYLGQYIMMKQLYDKQRQHIVHCHDDPLGELLEVGSFSVKNPSPLYEMLKRNLVIL | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CC(C)C)CC(C)C)NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CCC(=O)O)[NH3+])Cc1ccccc1)CO)CC(=O)O)CC(C)C | 2.4 | 5.619789 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O | -0.56816 |
ELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ | COc1nc(OC)ccc1c1nc2c(n1[C@H](C(=O)N[C@@H]1CC[C@H](CC1)O)C1CCCCC1)cc(c(c2)F)F | 0.0084 | 8.075721 | COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)N[C@H]2CC[C@H](O)CC2)C2CCCCC2)c(OC)n1 | 1.006286 |
EPPPEPRITLKVGGQPVTFLVDTGAQHSVLTQNPGPLSDKSAWVQGATGGKRYRWTTDRKVHLATGKVTHSFLHVPDCPYPLLGRDLLTKLKAQIHFEGSGAQVVGPMGQPLQV | CC(C[C@@H]([C@H](CC(=O)N)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C)C | 0.712 | 6.14752 | CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(N)=O)C(C)C)C(C)C | -0.229843 |
KIPRGNGPYSVGCTDLMFDHTNKGTFLRLYYPSQDNDRLDTLWIPNKEYFWGLSKFLGTHWLMGNILRLLFGSMTTPANWNSPLRPGEKYPLVVFSHGLGAFRTLYSAIGIDLASHGFIVAAVEHRDRSASATYYFKDQSAAEIGDKSWLYLRTLKQEEETHIRNEQVRQRAKECSQALSLILDIDHGKPVKNALDLKFDMEQLKDSIDREKIAVIGHSFGGATVIQTLSEDQRFRCGIALDAWMFPLGDEVYSRIPQPLFFINSEYFQYPANIIKMKKCYSPDKERKMITIRGSVHQNFADFTFATGKIIGHMLKLKGDIDSNVAIDLSNKASLAFLQKHLGLHKDFDQWDCLIEGDDENLIPGTNINTT | Fc1cccc(c1)C(=O)N1CC=CC1 | 3,400 | 2.468521 | O=C(c1cccc(F)c1)N1CC=CC1 | -2.588372 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | N=C1SCC[C@@](N1)(C)c1cc(C[NH2+]C2(CC2)C(F)(F)F)c(cc1F)F | 0.069 | 7.161151 | C[C@@]1(c2cc(C[NH2+]C3(C(F)(F)F)CC3)c(F)cc2F)CCSC(=N)N1 | 0.419974 |
TQFEERHLKFLQQLGKGFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVSPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIESKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM | C[NH+]1CCN(CC1)c1ccc(cc1)Nc1nccc(n1)c1cc(c(n1C)c1cc(Cl)ccc1C)C(=O)N | 0.022 | 7.657578 | Cc1ccc(Cl)cc1-c1c(C(N)=O)cc(-c2ccnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)n2)n1C | 0.738223 |
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT | COC1=C2C=CN=C2[C@@H](C=C1C(=O)CC[C@@H]1CC[N@H+](CC1)Cc1ccccc1)Cl | 0.0204 | 7.69037 | COC1=C2C=CN=C2[C@H](Cl)C=C1C(=O)CCC1CC[NH+](Cc2ccccc2)CC1 | 0.759245 |
SIEVLTGLDPVKKRPGMYTNIENPNHLIQEIIDNSVDEVLAGFASKINITLYEDNSIEVADDGRGMPVDIHPEHKMSGIELIMTKLHSGGKFSHGVGVSVVNALSTRLEAEIKRDGNVYHIVFEDGFKTKDLEIIDNVGKKNTGTKIRFWPNKKYFDDIKVNFKALKNLLEAKAILCKALTIKYSNEIKKEKLTWHFETGLKGYLDHKLEAETLPAEPFIIDNFSNGDSYLDAVFCWCEDPSESIKNSYVNLIPTPQDGTHVTGLKNGIYDAIKAYIEKNSLSVKNIKITANDSFAQLNYVISVKITNPQFAGQTKEKLSNKDVTNFVATAVKDLLTIWLNQNPDEARQIVENISKVAQKRINADL | COC1=NC(=NC2=NC(=C([C@@H]12)C=O)CC)Sc1cccnc1 | 0.9 | 6.045757 | CCC1=C(C=O)[C@@H]2C(=N1)N=C(Sc1cccnc1)N=C2OC | -0.295081 |
GGTIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEGI | COc1ccc(nc1)C1=C2N=CCC=C2N=C1c1ccnc(c1)NC(=O)C | 0.000006 | 11.221848 | COc1ccc(C2=C3N=CCC=C3N=C2c2ccnc(NC(C)=O)c2)nc1 | 3.023202 |
GSQEVRRGDFVRNWQLVAAVPLFQKLGPAVLVEIVRALRARTVPAGAVICRIGEPGDRMFFVVEGSVSVATPNPVELGPGAFFGEMALISGEPRSATVSAATTVSLLSLHSADFQMLCSSSPEIAEIFRKTALERRGAAASA | O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2N | 0.107 | 6.970616 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O | 0.297827 |
ASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWALRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKV | OC[C@@H]1[NH2+]Cc2c(C1)ccc(c2)S(=O)(=O)Nc1ccc(cc1)Cl | 0.0014 | 8.853872 | O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)C[NH2+][C@@H](CO)C2 | 1.505142 |
XMNTPKEEFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISGFTAMTEKFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDALLALWRVERKQLKNIITVVIKCSLEIHGLFETQEWEEGLDIRVKIGLAAGHISMLVFGDETHSHFLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIESVPDQRAVKVNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLATLKPDPELEMSLQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDKAEEIGPAIQDAYMHITSVLKIFQGQINKVFMFDKGCSFLCVFGFPGEKVPDELTHALECAMDIFDFCSQVHKIQTVSIGVASGIVFCGIVGHTVRHEYTVIGQKVNLAARMMMYYPGIVTCDSVTYNGSNLPAYFFKELPKKVMKGVADSGPLYQYWGRTEK | COc1cccc(c1)C(=O)c1nonc1N | 11 | 4.958607 | COc1cccc(C(=O)c2nonc2N)c1 | -0.99203 |
EVLITGLRTRAVNVPLAYPVHTAVGTVGTAPLVLIDLATSAGVVGHSYLFAYTPVALKSLKQLLDDMAAMIVNEPLAPVSLEAMLAKRFCLAGYTGLIRMAAAGIDMAAWDALGKVHETPLVKLLGANARPVQAYDSHSLDGVKLATERAVTAAELGFRAVKTRIGYPALDQDLAVVRSIRQAVGDDFGIMVDYNQSLDVPAAIKRSQALQQEGVTWIEEPTLQHDYEGHQRIQSKLNVPVQMGENWLGPEEMFKALSIGACRLAMPDAMKIGGVTGWIRASALAQQFGIPMSSHLFQEISAHLLAATPTAHWLERLDLAGSVIEPTLTFEGGNAVIPDLPGVGIIWREKEIGKYLV | O[C@H](c1ccccc1)C(=O)O | 810 | 3.091515 | O=C(O)[C@H](O)c1ccccc1 | -2.188983 |
NPFQFYLTRVSGVKPKYNSGALHIKDILSPLFGTLVSSAQFNYCFDVDWLVKQYPPEFRKKPILLVHGDKREAKAHLHAQAKPYENISLCQAKLDIAFGTHHTKMMLLLYEEGLRVVIHTSNLIHADWHQKTQGIWLSPLYPRIADGTHKSGESPTHFKADLISYLMAYNAPSLKEWIDVIHKHDLSETNVYLIGSTPGRFQGSQKDNWGHFRLKKLLKDHASSMPNAESWPVVGQFSSVGSLGADESKWLCSEFKESMLTLGKESSSVPLYLIYPSVENVRTSLEGYPAGGSLPYSIQTAEKQNWLHSYFHKWSAETSGRSNAMPHIKTYMRPSPDFSKIAWFLVTSANLSKAAWGALEKNGTQLMIRSYELGVLFLPSAFGLDSFKVKQKFFAGPMATFPVPYDLPPELYGSKDRPWIWNIPYVKAPDTHGNMWVP | Oc1ccc(c(c1)C(=O)O)C(=O)O | 1,900 | 2.721246 | O=C(O)c1ccc(O)cc1C(=O)O | -2.426355 |
SSSIPMPAGVNPADLAAELAAVVTESVDEDYLLYECDGQWVLAAGVQAMVELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDRLLLETDQAFGWVAFEFGVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEIRLFDAGIRHREAIDRLLATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEIAAGRYHKVILSRCVEVPFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALGYSPELVTAVRADGVVITEPLAGTRDDLESNSKEIVEHAISVRSSLEEITDIAEPGSAAVIDFMTVRHLGSTIRARLDPSSDRMAALEALFPAVTASGIPKAAGVEAIFRLDECPRGLYSGAVVMLSADGGLDAALTLRAAYQVGGRTWLRAGAGIIEESEPEREFEETCEKLSTLTPYLVAR | CC(/C=C(/C(=O)O)\Oc1cccc(c1O)C(=O)O)C | 14 | 4.853872 | CC(C)/C=C(\Oc1cccc(C(=O)O)c1O)C(=O)O | -1.059173 |
NFMDIECFMVLNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFIDFHVFHRKDSRNVFLFKLGGVTASFTAKVGSLFLAAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCEKLQSVCSDIFPHIDKTYLMFWIGVVSVLLLFIVYAYMYILWKAGINESYLTGSRDERKKSLLSKFGMDEGVTFMFIGRFDRGQKGVDVLLKAIEILSSKKEFQEMRFIIIGKGDPELEGWARSLEEKHGNVKVITEMLSREFVRELYGSVDFVIIPSYFEPFGLVALEAMCLGAIPIASAVGGLRDIITNETGILVKAGDPGELANAILKALELSRSDLSKFRENCKKRAMSFSDQARMDIELAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFP | CCCCCCC(c1ccc(c(c1)O)[C@@H]1C[C@H](O)CC[C@H]1CCCO)(C)C | 0.0087 | 8.060481 | CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 | 0.996516 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLD | OCc1cccc(c1)OCc1ccccc1 | 6,247 | 2.204329 | OCc1cccc(OCc2ccccc2)c1 | -2.75774 |
DHVYKIVELTGSSPNGIEEAVNNAIARAGETLRHLRWFEVVDTRGHIEGGRVNHWQVTVKVGFTLEG | OC[C@H]([C@H]([C@H](Cn1c2-c(nc3c1cc(C)c(c3)C)c(=O)[nH]c(=O)n2)O)O)O | 2.5 | 5.60206 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | -0.579526 |
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[NH2+][C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](O)C)Cc1ccc(cc1)O)CC1=NC=NC1)Cc1ccccc1)CC(C)C)[NH3+] | 0.62 | 6.207608 | CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@H](C[NH2+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)Cc1ccccc1 | -0.191322 |
HDNLVLIRMKPDENGRFGFNVKGGYDQKMPVIVSRVAPGTPADLCVPRLNEGDQVVLINGRDIAEHTHDQVVLFIKASCERHSGELMLLVRPN | [NH3+]CC(=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)C(C)C)CCC(=O)O)[C@H](O)C)CCC(=O)O)CCCNC(=N)N | 1 | 6 | CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[NH3+])[C@@H](C)O)C(=O)O | -0.324415 |
GAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPG | CCCn1nc(c2c1nnc(c2)c1c([nH]c2c1cccc2)c1ccccc1)N | 0.56 | 6.251812 | CCCn1nc(N)c2cc(-c3c(-c4ccccc4)[nH]c4ccccc34)nnc21 | -0.162984 |
ASRARQVELLLVADASMARKYGRGLQHYLLTLASIANRLYSHASIENHIRLAVVKVVVLGDKDKSLEVSKNAATTLKNFCKWQHQHNQLGDDHEEHYDAAILFTREDLCGHHSCDTLGMADVGTICSPERSCAVIEDDGLHAAFTVAHEIGHLLGLSHDDSKFCEETFGSTEDKRLMSSILTSIDASKPWSKCTSATITEFLDDGHGNCLLDLPRKQI | ONC(=O)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccc(cc1)c1ccc2c(c1)OCO2 | 0.129 | 6.88941 | O=C(C[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO | 0.245767 |
EFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELE | O=C(C1=CC2=CN=N[C@H]2N=C1)NCc1ccc(cc1)S(=O)(=O)c1cccc(c1)C(F)(F)F | 0.015 | 7.823909 | O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C1=CC2=CN=N[C@H]2N=C1 | 0.844854 |
MHEDYCFQCGDGGELVMCDKKDCPKAYHLLCLNLTQPPYGKWECPWHQCDECSSAAVSFCEFCPHSFCKDHEKGALVPSALEGRLCCSEHDPMAP | [NH3+]CCCC[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)CO)CCCC[N+](C)(C)C)CCCNC(=N)N)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N | 290 | 3.537602 | 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)O)[C@@H](C)O)[C@@H](C)O | -1.903006 |
VQLQQSGAELVKPGASVKLSCKASGYTFTSYWMHWVKQRPGRGLEWIGRIDPNGGGTKYNLKFKSKATLTVDKPSSTAYMQLSSLTSEDSAVYYCARMWYYGTYYFDYWGQGTTLTVSSAA | O=N(=O)c1ccc(o1)/C=N/n1ccoc1=O | 1.2 | 5.920819 | O=c1occn1/N=C/c1ccc([N+](=O)[O-])o1 | -0.375176 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGY | Fc1cc(cc(c1)F)C[C@@H]([C@@H]([C@@H]1[NH2+]Cc2c(C1)cccc2)O)NC(=O)[C@@H](N1CC[C@@](C1=O)(CC(C)C)NC(=O)C)CCc1ccccc1 | 0.008 | 8.09691 | CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O | 1.01987 |
AVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL | Brc1cccc(c1)C(=O)Nc1cccc(c1)c1nnn[nH]1 | 3 | 5.522879 | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(Br)c1 | -0.630287 |
LILKGTKTVDLSKDELTEIIGQFDRVHIDMGTGDGRNIYKLAINDQNTFYIGIDPVKENLFDISKKIIKKPSKGGLSNVVFVIAAAESMPFELKNIADSISILFPWGTLLEYVIKPNRDILSNVADMAKKEAHFEFVTTYSDKAYFLSEQYKAELSNSGFRIDDVKELDNEYVKQFNSMWAKRLAFGRKRSFFRVSGHV | OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+] | 0.6 | 6.221849 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O | -0.182192 |
MDFQNFVATLESFKDLKSGISGSRIKKLTTYALDHIDIESKIISLIIDYSRLCPDSHKLGSLYIIDSIGRAYLDETRSNSNSSSNKPGTCAHAINTLGEVIQELLSDAIAKSNQDHKEKIRMLLDIWDRSGLFQKSYLNAIRSKCFA | CC(C[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CC(=O)O)Cc1ccc(cc1)O)CC(=O)O)C | 38.400002 | 4.415669 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O | -1.340096 |
SKAELQSEERKRIDELIESGKEEGMKIDLIDGKGRGVIATKQFSRGDFVVEYHGDLIEITDAKKREALYAQDPSTGCYMYYFQYLSKTYCVDATRETNRLGRLINHSKCGNCQTKLHDIDGVPHLILIASRDIAAGEELLFDYGDRSKASIEAHPWLKH | [NH3+]CCCC[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)CC(C)C)C(C)C)CCCC[NH2+]C)CCCNC(=N)N)CC1=NC=NC1)CCCNC(=N)N)[NH3+] | 32 | 4.49485 | C[NH2+]CCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C | -1.289335 |
VNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE | CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@@H]([C@H](CC/C=C/C=C(/[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(=O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N3[NH2+][C@H](C(=O)O1)CCC3)Cc1cccc(c1)O)C(C)C)\C)C)O)[C@@H]([C@@H]([C@@H]2C)O)C | 0.0036 | 8.443698 | CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3cccc(O)c3)C(=O)N3CCC[C@H]([NH2+]3)C(=O)O1)[C@H](C)[C@H](O)[C@@H]2C | 1.242188 |
SMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLSMDLKDFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLR | NS(=O)(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2-c([nH]1)ncn2 | 8.6 | 5.065502 | NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3ncnc-3[nH]2)cc1 | -0.923502 |
PINVAIFGSTGSIGTNALNIIRECNKIENVFNVKALYVNKSVNELYEQAREFLPEYLCIHDKSVYEELKELVKNIKDYKPIILCGDEGMKEICSSNSIDKIVIGIDSFQGLYSTMYAIMNNKIVALANKESIVSAGFFLKKLLNIHKNAKIIPVDSEHSAIFQCLDNNKVLKTKCLQDNFSKINNINKIFLCSSGGPFQNLTMDELKNVTSENALKHPKWKMGKKITIDSATMMNKGLEVIETHFLFDVDYNDIEVIVHKECIIHSCVEFIDKSVISQMYYPDMQIPILYSLTWPDRIKTNLKPLDLAQVSTLTFHKPSLEHFPCIKLAYQAGIKGNFYPTVLNASNEIANNLFLNNKIKYFDISSIISQVLESFNSQKVSENSEDLMKQILQIHSWAKDKATDIYNKHN | Cc1ccc(cc1)CCC[C@@H](CP(=O)(O)O)CC(=O)N(O)C | 0.175 | 6.756962 | Cc1ccc(CCC[C@H](CC(=O)N(C)O)CP(=O)(O)O)cc1 | 0.160857 |
TEYILNSTQLEEAIKSFVHDFCAEKHEIHDQPVVVEAKEHQEDKIKQIKIPEKGRPVNEVVSEMMNEVYRYRGDANHPRFFSFVPGPASSVSWLGDIMTSAYNIHAGGSKLAPMVNCIEQEVLKWLAKQVGFTENPGGVFVSGGSMANITALTAARDNKLTDINLHLGTAYISDQTHSSVAKGLRIIGITDSRIRRIPTNSHFQMDTTKLEEAIETDKKSGYIPFVVIGTAGTTNTGSIDPLTEISALCKKHDMWFHIDGAYGASVLLSPKYKSLLTGTGLADSISWDAHKWLFQTYGCAMVLVKDIRNLFHSFHVNPEYLKDLEDNVNTWDIGMELTRPARGLKLWLTLQVLGSDLIGSAIEHGFQLAVWAEEALNPKKDWEIVSPAQMAMINFRYAPKDLTKEEQDILNEKISHRILESGYAAIFTTVLNGKTVLRICAIHPEATQEDMQHTIDLLDQYGREIYTEMK | FC[C@](C(=O)O)(CC1=c2ccccc2=NC1)[NH3+] | 178,000 | 0.74958 | [NH3+][C@](CF)(CC1=c2ccccc2=NC1)C(=O)O | -3.690348 |
PESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | COc1ccc(cc1)c1c(C(=O)NS(=O)(=O)c2ccccc2)n(c2c1cccc2)Cc1cccc(c1)C(F)(F)F | 0.003 | 8.522879 | COc1ccc(-c2c(C(=O)NS(=O)(=O)c3ccccc3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1 | 1.292949 |
LALSLTADQMVSALLDAEPPILYSEYDPSMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMVPLYDLLLEMLDAHRL | Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCC[NH+]1CCCC1)c1ccc(cc1)O | 0.00032 | 9.49485 | O=C(c1ccc(OCC[NH+]2CCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 1.91606 |
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVLPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPA | OC[C@H]1O[C@@H](NC(=S)/N=N/Cc2cccc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O | 180 | 3.744728 | OC[C@H]1O[C@@H](NC(=S)/N=N/Cc2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O | -1.770223 |
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP | O=C1OC[C@H](C)c2ccc(cc2C)[C@H](C(=O)N(Cc2cc(N1)ccc2C1(CCCCC1)C(=O)O)C)Nc1ccc2c(c1)c(F)cnc2N | 0.00006 | 10.221848 | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(C(=O)O)CCCCC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1 | 2.382123 |
SRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP | CC#CCn1c(nc2c1c(=O)n(Cc1nc(C)c3c(n1)cccc3)c(=O)n2C)N1CCC[C@H](C1)[NH3+] | 0.001 | 9 | CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C | 1.598822 |
NPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE | O=C(C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(-n3c1nnc3C)sc(c2C)C)NCCOCCOCCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(-n3c1nnc3C)sc(c2C)C | 0.0333 | 7.477556 | Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2 | 0.622815 |
SIEQQLTELRTTLRHHEYLYHVMDAPEIPDAEYDRLMRELRELETKHPELITPDSPTQRPLAAFSQIRHEVPMLSLDNVFDEESFLAFNKRVQDRTWCCELKLDGLAVSILYENGVLVSAATRGDGTTGEDITSNVRTIRAIPLKLHGENIPARLEVRGEVFLPQAGFEKINEDARRTGGKVFANPRNAAAGSLRQLDPRITAKRPLTFFCYGVGVLEGGELPDTHLGRLLQFKKWGLPVSDRVTLCESAEEVLAFYHKVEEDRPTLGFDIDGVVIKVNSLAQQEQLGFVARAPRWAVAFKFPAQEQMTFVRDVEFQVGRTGAITPVARLEPVHVAGVLVSNATLHNADEIERLGLRIGDKVVIRRAGDVIPQVVNVVLSERPEDTREVVFPTHCPVCGSDVERVEGEAVARCTGGLICGAQRKESLKHFVSRRAMDVDGMGDKIIDQLVEKEYVHTPADLFKLTAGKLTGLERMGPKSAQNVVNALEKAKETTFARFLYALGIREVGEATAAGLAAYFGTLEALEAASIEELQKVPDVGIVVASHVHNFFAEESNRNVISELLAEGVHWPAP | NC(=O)c1cc2cc(Br)c(nc2nc1N)C(F)(F)F | 0.016 | 7.79588 | NC(=O)c1cc2cc(Br)c(C(F)(F)F)nc2nc1N | 0.826886 |
MDPLYGYFAAVAGQDGQIDADELQRCLTQSGIAGGYKPFNLETCRLMVSMLDRDMSGTMGFNEFKELWAVLNGWRQHFISFDTDRSGTVDPQELQKALTTMGFRLSPQAVNSIAKRYSTNGKITFDDYIACCVKLRALTDSFRRRDTAQQGVVNFPYDDFIQCVMSV | OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC | 0.01 | 8 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 | 0.957743 |
NLVQFGVMIEKMTGKSALQYNDYGCYCGIGGSHWPVDQTDWCCHAHDCCYGRLEKLGCEPKLEKYLFSVSERGIFCAGRTTCQRLTCECDKRAALCFRRNLGTYNRKYAHYPNKLCTGPTPPC | OC(=O)COc1cccc2c1c(C(=O)C(=O)N)c(n2Cc1cccc(c1)Br)C | 0.22 | 6.657578 | Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc(Br)c1 | 0.097144 |
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.