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
|
|---|---|---|---|---|---|
AADRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQRTTWSDRTLAWDSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRS
|
N#C/N=C/1\SCCN1Cc1ccc(nc1)Cl
| 0.294
| 6.531652
|
N#C/N=C1\SCCN1Cc1ccc(Cl)nc1
| 0.016416
|
NLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLPSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
|
OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O)O
| 0.23
| 6.638272
|
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
| 0.084768
|
MQEHYQPAAIEPAAQKKWDDARISNVSEDASKPKYYCLSMFPYPSGKLHMGHVRNYTIGDVLSRFKLLNGFNVMQPMGWDAFGMPAENAAMKNNVAPAAWTYDNIEYMKTQLKSLGFAVDWEREVATCKPEYYRWEQWLFTKLFEKGIVYRKNGTVNWDPVDQTVLANEQVIDGRGWRSGALIEKREIPMYYFKITDYAEELLNDLDKLEHWPEQVKTMQRNWIGKSRGMTVRFAVSDDSKQGLEGDYAKFLQVYTTRPDTLMGATYVAVAAEHPLATAAAADKPELQAFIAECKAGADMATMEKKGVPTGRYVVNPLNGDKLEVWIANYVLWGYGDGAVMAVPAHDERDFEFAAKYNLPKKQVIAVGDNAFDANRWQEWYGDKENGVLVNSGDLDGLDFQTAFDAVAAKLQSQGAGEPKTQYRLRDWGISRQRYWGCPIPIVHCEKCGNVPVPADQLPVVLPENVVPDGMGSPLAKMPEFYETSCPCCGGAAKRETDTMDTFIESSWYFFRYMSPKFSDGMVSAESAKYWGAVDQYIGGIEHAILHLLYARFFTKLMRDEGLVNVDEPFERLLTQGMVVCETYYWINPADVELTPVVISGTEKMSKSKNNGVDPQELINAYGADTARLFMMFAAPPEQSLEWSDSGVEGAHRFLRRLWRTVYEYLKQGGAVKAFAGNQDGLSKELKDLRHKLHSTTAKVSDDYGRRQQFNTAIAAVMELLNQYDKTDTGSEQGRAVAQEVLEAAVRLLWPIVPHICETLWSELNGAKLWEAGWPTVDEAALVKSEIGKLRGKITVAADASKADLEAAALANEGAVKFMEGKIIVVPGRLVNIV
|
CC(C[C@@H](C(=O)NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)n(c1=O)C)[NH3+])C
| 0.0295
| 7.530178
|
CC(C)C[C@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=O)n(C)c2=O)[C@H](O)[C@@H]1O
| 0.65655
|
GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEICHLLCKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE
|
COc1ccc(cc1OC)OCCN1C[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1ccc2c(c1)sc(=O)[nH]2
| 10.5
| 4.978811
|
COc1ccc(OCCN2C[C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC
| -0.979078
|
RTLKELERELQPRQHLWYFEYYTGNNVGLFMKMNRVIYSGQSDIQRIDIFENPDLGVVFALDGITMTTEKDEFMYHEMLAHVPMFLHPNPKKVLIIGGGDGGTLREVLKHDSVEKAILCEVDGLVIEAARKYLKQTSCGFDDPRAEIVIANGAEYVRKFKNEFDVIIIDSTDPTAGQGGHLFTEEFYQACYDALKEDGVFSAETEDPFYDIGWFKLAYRRISKVFPITRVYLGFMTTYPSGMWSYTFASKGIDPIKDFDPEKVRKFNKELKYYNEEVHVASFALPNFVKKELGLM
|
[NH3+]CCCCC[C@@H](SC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[NH3+]
| 0.2
| 6.69897
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@@H](CC[NH3+])CCCCC[NH3+])[C@@H](O)[C@H]1O
| 0.12368
|
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRTTLAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS
|
Nc1snnc1c1ccc(cc1)C(F)(F)F
| 170
| 3.769551
|
Nc1snnc1-c1ccc(C(F)(F)F)cc1
| -1.754309
|
IVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVKVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPK
|
C=CCOC(=O)N[C@H]([C@@H](c1noc(n1)Cc1ccc(cc1)C(=O)NC1Cc2c(C1)cccc2)O)CC[C@H]1C[NH2+]CC1
| 0.025
| 7.60206
|
C=CCOC(=O)N[C@@H](CC[C@@H]1CC[NH2+]C1)[C@H](O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1
| 0.702632
|
PRRVLDVEVYSSRSKVYVAVDGTTVLEDEAREQGRGIHVIVLNQATGHVMAKRVFDTYSPHEDEAMVLFLNMVAPGRVLICTVKDEGSFHLKDTAKALLRSLGSQAGPALGWRDTWAFVGRKGGPVFGEKHSKSPALSSWGDPVLLKTDVPLSSA
|
OC[C@H]1O[C@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
| 16,520
| 1.78199
|
CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O
| -3.028492
|
DTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLTTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMT
|
O=C1CC[C@H](N1)COc1nccc2c1cc(OC(C)C)c(c2)C(=O)N
| 0.0046
| 8.337242
|
CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
| 1.173942
|
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ
|
OC(=O)[C@H](N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C[C@H]2CC1)C
| 2,000
| 2.69897
|
C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O
| -2.440636
|
LAEHLLKPLPADKQIETGPFLEAVSHLPPFFDCLGSPVFTPIKADISGNITKIKAVYDTNPAKFRTLQNILEVEKEMYGAEWPKVGATLALMWLKRGLRFIQVFLQSICDGERDENHPNLIRVNATKAYEMALKKYHGWIVQKIFQAALYAAPYKSDFLKALSKQNVTEEECLEKIRLFLVNYTATIDVIYEMYTQMNAELNYKV
|
CCCCCCC[C@@H]([NH2+][C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
| 0.2
| 6.69897
|
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[NH2+][C@@H](O)CCCCCCC
| 0.12368
|
VLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGIVSAAEVIMTVLHAGGKFSGGLHGVGVSVVNALSQKLELVIQHEGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFH
|
CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)O
| 1.2
| 5.920819
|
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
| -0.375176
|
PALTKSQTDRLEVLLNPKDEISLNSGKPFRELESELLSRRKKDLQQIYAEERENYLGKLEREITRFFVDRGFLEIKSPILIPLEYIERMGLSKQIFRVDKNFCLRPMLAPNLANYLRKLDRALPDPIKIFEIGPCYRKESDGKEHLEEFTMLNFCQMGSGCTRENLESIITDFLNHLGIDFKIVGDSCMVFGDTLDVMHGDLELSSAVVGPIPLDREWGIDKPWIGAGFGLERLLKVKHDFKNIKRAARSGSYYNGISTNL
|
C#Cc1cccc(c1)COC(=O)NCCCC[C@@H](C(=O)O)[NH3+]
| 1,760
| 2.754487
|
C#Cc1cccc(COC(=O)NCCCC[C@H]([NH3+])C(=O)O)c1
| -2.405045
|
RTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPG
|
[NH3+]CCNS(=O)(=O)c1ccc(cc1)c1ccc(cc1)CSC1=NC(=O)[C@@H]2C(=N1)CCC2
| 0.0135
| 7.869666
|
[NH3+]CCNS(=O)(=O)c1ccc(-c2ccc(CSC3=NC(=O)[C@H]4CCCC4=N3)cc2)cc1
| 0.874189
|
ADNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTKIPVEADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH
|
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](O)C)CC(=O)O)C(C)C)NC(=O)[C@@H](NC(=O)C)CC(=O)O
| 0.0063
| 8.20066
|
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)[C@@H](C)O)C(C)C
| 1.086381
|
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICD
|
OC[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)C)O)C
| 3.658
| 5.436756
|
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](C)CO)cc1
| -0.685499
|
TKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLN
|
O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)n1cc(C)c(=O)[nH]c1=O
| 6.9
| 5.161151
|
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
| -0.862183
|
GPLGSMEDFVRQCFNPMIVELAEKTMKEYGEDLKIETNKFAAICTHLEVCFMYSDASKHRFEIIEGRDRTMAWTVVNSICNTTGAEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRGLWDSFRQSER
|
Clc1ccc(cc1)C[C@@]1(CC[N@@H+](CC1)Cc1ccccc1)[C@@H](CC(=O)C(=O)O)O
| 0.43
| 6.366531
|
O=C(O)C(=O)C[C@@H](O)C1(Cc2ccc(Cl)cc2)CC[NH+](Cc2ccccc2)CC1
| -0.089439
|
QTAELYPGDIKSVLLTAEQIQARIAELGEQIGNDYRETTGQDLLLITVLKGAVLFVTDLARAIPVPTQFEFMAVSSYSGVVRILKDLDRDIHGRDVLIVEDVVDSGLTLSWLSRNLTSRNPRSLRVCTLLRKPDAVHANVEIAYVGFDIPNDFVVGYGLDYDERYRDLSYIGTLDPRVYQ
|
Nc1[nH]c(=O)c2c(n1)n(cn2)C[C@@H](OCCP(=O)(O)O)COCCP(=O)(O)O
| 0.69
| 6.161151
|
Nc1nc2c(ncn2C[C@H](COCCP(=O)(O)O)OCCP(=O)(O)O)c(=O)[nH]1
| -0.221105
|
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
|
Fc1ccc(c(c1)Cl)c1cc(cc2c1CNC(=O)N2c1c(Cl)cccc1Cl)[C@@H]1CC[N@H+](CC1)C(C)C
| 0.0006
| 9.221848
|
CC(C)[NH+]1CCC(c2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
| 1.741044
|
MEGFLNRKHEWEAHNKKASSRSWHNVYCVINNQEMGFYKDAKSAASGIPYHSEVPVSLKEAICEVALDYKKKKHVFKLRLSDGNEYLFQAKDDEEMNTWIQAISSA
|
O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)O
| 40
| 4.39794
|
O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.351462
|
MKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIE
|
[NH3+]CC(=O)N[C@H](C(=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)CC)[C@H](O)C)CC(=O)N)CCC(=O)O)Cc1ccc(cc1)OP(=O)(O)O
| 0.2861
| 6.543482
|
CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)C[NH3+])[C@@H](C)O)C(=O)O
| 0.024
|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
O=c1[nH]c2CCCc2c(c1)C(F)(F)F
| 1,000
| 3
|
O=c1cc(C(F)(F)F)c2c([nH]1)CCC2
| -2.247652
|
EEVRQFRRLFAQLAGDDMEVSATELMNILNKVVTRHPDLKTDGFGIDTCRSMVAVMDSDTTGKLGFEEFKYLWNNIKRWQAIYKQFDTDRSGTICSSELPGAFEAAGFHLNEHLYNMIIRRYSDESGNMDFDNFISCLVRLDAMFRAFKSLDKDGTGQIQVNIQEWLQLTMYS
|
OC(=O)[C@H](CC1=c2ccc(cc2=NC1)Br)SS[C@H](C(=O)O)CC1=c2ccc(cc2=NC1)Br
| 0.1
| 7
|
O=C(O)[C@H](CC1=c2ccc(Br)cc2=NC1)SS[C@@H](CC1=c2ccc(Br)cc2=NC1)C(=O)O
| 0.316664
|
SRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAVTHIKIQNTGDYYDLYGGEKFATLAELVQYYMEHQLKEKNGDVIELKYPLNCADPTSERWFHGHLSGEAEKLLTEKGKHGSFLVRESSHPGDFVLSVRTGSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVELGTVLQLKQPLNTTRINAAEIESRVRELSKLAKQGFWEEFETLQQQECKLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGPNEPVSDYINANIIMPEFKPKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIETL
|
Nc1nc(ncc1c1cccc(c1Cl)Cl)N1C[C@H](C)[NH2+][C@@H](C1)C
| 12
| 4.920819
|
C[C@H]1CN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)C[C@@H](C)[NH2+]1
| -1.016255
|
SVRVLVDMDGVLADFEAGLLRGFRRRFPEEPHVPLEQRRGFLAREQYRALRPDLADKVASVYEAPGFFLDLEPIPGALDAVREMNDLPDTQVFICTSPLLKYHHCVGEKYRWVEQHLGPQFVERIILTRDKTVVLGDLLIDDKDTVRGQEETPSWEHILFTCCHNRHLVLPPTRRRLLSWSDNWREILDSKR
|
O=c1[nH]c(=O)n(cc1/C=C/P(=O)(O)O)[C@@H]1O[C@H]2[C@@H](C1)O[C@](OC2)(c1ccccc1)P(=O)(O)O
| 21.700001
| 4.66354
|
O=c1[nH]c(=O)n([C@H]2C[C@H]3O[C@](c4ccccc4)(P(=O)(O)O)OC[C@H]3O2)cc1/C=C/P(=O)(O)O
| -1.181191
|
EDVVIDRNLLILGKILGEGEFGSVMEGNLKQEDGTSLKVAVKTCMKDFSHPNVIRLLGVCIEMSSQGIPKPMVILPFMKYGDLHTYLLYSRLETGPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFPVKWIAIESLRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESL
|
CCCCNc1ncc(c(n1)N[C@@H]1CC[C@H](CC1)O)c1ccccn1
| 0.017
| 7.769551
|
CCCCNc1ncc(-c2ccccn2)c(N[C@H]2CC[C@H](O)CC2)n1
| 0.810007
|
TTIVGVKFNNGVVIAADTRSTQGPIVADKNCAKLHRISPKIWCAGAGTAADTEAVTQLIGSNIELHSLYTSREPRVVSALQMLKQHLFKYQGHIGAYLIVAGVDPTGSHLFSIHAHGSTDVGYYLSLGSGSLAAMAVLESHWKQDLTKEEAIKLASDAIQAGIWNDLGSGSNVDVCVMEIGKDAEYLRNYLTPNVREEKQKSYKFPRGTTAVLKESIVNICD
|
OC[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@@H](NC(=O)C[NH+]1CCOCC1)C)O)C
| 0.553
| 6.257275
|
COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](C)CO)cc1
| -0.159481
|
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLLSGYLYAIKKILSWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY
|
ONC(=O)c1nnn(c1)c1cc(Cl)ccc1Oc1ccc(cc1)F
| 0.504
| 6.297569
|
O=C(NO)c1cn(-c2cc(Cl)ccc2Oc2ccc(F)cc2)nn1
| -0.133649
|
VQLNQYTLKDEIGKYGVVKLAYNENDNTYYAMKVLSKKEQVYQEIAILKKLDHPNVVKLVEVLDDPNEDHLYMVFELVNQGPVMEVPTLKPLSEDQARFYFQDLIKGIEYLHYQKIIHRDIKPSNLLVGEDGHIKIADFGVSNEFKGSDALLSNTVGTPAFMAPESLSETRKIFSGKALDVWAMGVTLYCFVFGQCPFMDERIMCLHSKIKSQALEFPDQPDIAEDLKDLITRMLDKNPESRIVVPEIKLHPWVTR
|
OC(=O)c1ccc2c3c1cccc3c(=O)n1c2nc2c1cccc2
| 0.5
| 6.30103
|
O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
| -0.131431
|
SDPCPENSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYGPQKPMWLNKVKTSLNEQTYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQ
|
[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)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
| 1.2
| 5.920819
|
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)O)[C@@H](C)O)[C@@H](C)O
| -0.375176
|
VETPPEVVDFMVSLAEAPRGGRVLEPACAHGPFLRAFREAHGTGYRFVGVEIDPKALDLPPWAEGILADFLLWEPGEAFDLILGNPPYGIVKAVKDLYKKAFSTWKGKYNLYGAFLEKAVRLLKPGGVLVFVVPATWLVLEDFALLREFLAREGKTSVYYLGEVFPQKKVSAVVIRFQKSGKGLSLWDTQESESGFTPILWAEYPHWEGEIIRFETEETRKLEISGMPLGDLFHIRFAARSPEFKKHPAVRKEPGPGLVPVLTGRNLKPGWVDYEKNHSGLWMPKERAKELRDFYATPHLVVAHTKGTRVVAAWDERAYPWREEFHLLPKEGVRLDPSTLVQWLNSEAMQKHVRTLYRDFVPHLTLRMLERLPVRREYGFHT
|
OC(=O)[C@H](CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]
| 2.4
| 5.619789
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)O)[C@@H](O)[C@H]1O
| -0.56816
|
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLEVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
O=C(Nc1cccc(c1)C(=O)NCCc1ccc(cc1)S(=O)(=O)N)CN1CC(=O)*[Cu]*C(=O)C1
| 0.08
| 7.09691
|
NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(NC(=O)CN3CC(=O)*[Cu]*C(=O)C3)c2)cc1
| 0.378791
|
MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFAAQNPDIVICQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV
|
N#Cc1ccc2c(c1)c(C)c(cc2N(C(=O)CC)C)Oc1ccccc1OCCn1ccc(=O)[nH]c1=O
| 0.4
| 6.39794
|
CCC(=O)N(C)c1cc(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)c(C)c2cc(C#N)ccc12
| -0.069304
|
ATALTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGFLAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAAAVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPGDARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAVPADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSEAVIAAAARLALEGLG
|
N#C[C@@H]1CC[C@H](CN1C=O)[NH2+]OS(=O)(=O)O
| 0.0019
| 8.721247
|
N#C[C@@H]1CC[C@@H]([NH2+]OS(=O)(=O)O)CN1C=O
| 1.420119
|
ICTAKPRDIPMNPMCIYRSPETNRRVWELSKANSRFATTFYQHLADSKNDNDNIFLSPLSISTAFAMTKLGACNDTLQQLMEVFKFDTISEKTSDQIHFFFAKLNCRLYRKANKSSKLVSANRLFGDKSLTFNETYQDISELVYGAKLQPLDFKENAEQSRAAINKWVSNKTEGRITDVIPSEAINELTVLVLVNTIYFKGLWKSKFSPENTRKELFYKADGESCSASMMYQEGKFRYRRVAEGTQVLELPFKGDDITMVLILPKPEKSLAKVEKELTPEVLQEWLDELEEMMLVVHMPRFRIEDGFSLKEQLQDMGLVDLFSPEKSKLPGIVAEGRDDLYVSDAFHKAFLEVNEEASTAVVIAGRSLNPNRVTFKANRPFLVFIREVPLNTIIFMGRVANPCV
|
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CCC(=O)O)C)C)C)CO)C)C
| 18
| 4.744728
|
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O
| -1.129144
|
GPSLDFALSLLRRNVRQVQTDQGHFTMLGVRDRLAVLPRHSQPGKTIWIEHKLVNVLDAVELVDEQGVSLELTLITLDTNEKFRDITKFIPENISTASDATLVINTEHMPSMFVPVGDVVQYGFLNLSGKPTHRTMMYNFPTKAGQCGGVVTSVGKIIGIHIGGNGRQGFCAGLKRSYFAS
|
O=C[C@H](C[C@@H]1CCC[NH2+][C@H]1O)NC(=O)[C@@H](NC(=O)c1noc(c1)C)Cc1ccc(cc1)F
| 1.15
| 5.939302
|
Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C=O)C[C@@H]2CCC[NH2+][C@H]2O)no1
| -0.363327
|
VRHIAIPAHRGLITDRNGEPLAVSTPVTTLWANPKELMTAKERWPQLAAALGQDTKLFADRIEQNAEREFIYLVRGLTPEQGEGVIALKVPGVYSIEEFRRFYPAGEVVAHAVGFTDVDDRGREGIELAFDEWLAGVPGKRQVLKDRRGRVIKDVQVTKNAKPGKTLALSIDLRLQYLAHRELRNALLENGAKAGSLVIMDVKTGEILAMTNQPTYNPNNRRNLQPAAMRNRAMIDVFEPGSTVKPFSMSAALASGRWKPSDIVDVYPGTLQIGRYTIRDVSRNSRQLDLTGILIKSSNVGISKIAFDIGAESIYSVMQQVGLGQDTGLGFPGERVGNLPNHRKWPKAETATLAYGYGLSVTAIQLAHAYAALANDGKSVPLSMTRVDRVPDGVQVISPEVASTVQGMLQQVVEAQGGVFRAQVPGYHAAGKSGTARKNAYRSLFAGFAPATDPRIAMVVVIDEPSKAGYFGGLVSAPVFSKVMAGALRLMNVPPDNLPTA
|
O=C[C@H]([C@H](NS(=O)(=O)O)CNC(=O)NCc1cc(=O)c(cn1O)O)NC(=O)/C(=N\OC(C(=O)O)(C)C)/c1csc(n1)N
| 0.054
| 7.267606
|
CC(C)(O/N=C(\C(=O)N[C@H](C=O)[C@@H](CNC(=O)NCc1cc(=O)c(O)cn1O)NS(=O)(=O)O)c1csc(N)n1)C(=O)O
| 0.488221
|
NQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQTAEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEVNDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSNRALLVNVKFEGSEESFTFQVSTKDVPLALMACALRKKATVRQVEQPEDYTLQVNGRHEYLYGSYPLCQFQYICSCLHSGLTPHLTMVHSSSILAMRDESSVSLWSLEQPFRIELIQGSKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVSVCSEPVWKQRLEFDINICDLPRMARLCFALYAVIEKAADCPIAWANLMLFDYKDQLKTGERCLYMWPSVPDEKGELLNPTGTVRSNPNTDSAAALLICLPEVAPHPVYYPALEKILELGRHTEEEQLQLREILEGELYEHEKDLVWKLRHEVQEHFPEALARLLLVTKWNKHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCHVGSFAIKSLRKLTDDELFQYLLQLVQVLKYESYLDCELTKFLLDRALANRKIGHFLFWHLRSEMHVPSVALRFGLILEAYCRGSTHHMKVLMKQGEALSKLKALNDFVKLSSQKTPKPQTKELMHLCMRQEAYLEALSHLQSPLDPSTLLAEVCVEQCTFMDSKMKPLWIMYSNEESVGIIFKNGDDLRQDMLTLQMIQLMDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLRSDTIANIQLNNKDALLNWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFLGNFERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLHLFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKTKVN
|
Cc1ncc(cn1)c1ccn2c(n1)c(cn2)c1ccc2c(c1)[C@](C)(Cc1ccccc1)C(=O)N2
| 0.001
| 9
|
Cc1ncc(-c2ccn3ncc(-c4ccc5c(c4)[C@](C)(Cc4ccccc4)C(=O)N5)c3n2)cn1
| 1.598822
|
GHMQKPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLTINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKIADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKSDVWSFGILLTEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERPEDRPTFDYLRSVLEDFFTA
|
COc1ccc2n(c1)ncc2C(=O)Nc1ccc(cc1C)NC(=O)c1nn(c2c1cccc2)C
| 0.042
| 7.376751
|
COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C)c5ccccc45)cc3C)cnn2c1
| 0.558191
|
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK
|
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])CC1=NC=NC1)NC(=O)[C@H](C(C)C)NC(=O)C[C@@H]([C@@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]1CCC[NH2+]1)CC(C)C)O)C
| 0.001
| 9
|
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCCC[NH3+])C(=O)O
| 1.598822
|
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
|
CC(=O)Nc1ccc(c(c1)[C@H]1CCCN1C(=O)[C@@H](c1ccccc1)Nc1ccc2c(c1)ccnc2N)S(=O)(=O)C(C)C
| 0.008
| 8.09691
|
CC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccccc2)c1
| 1.01987
|
TLPPAWQPFLKDHRISTFKNWPFLEGCACTPERMAEAGFIHCPTENEPDLAQCFFCFKELEGWEPDDDPIEEHKKHSSGCAFLSVKKQFEELTLGEFLKLDRERAKNKIAKETNNKKKEFEETAKKVRRAIEQLAAM
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)NC(=O)[C@H]([C@H](OP(=O)(O)O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N
| 29.6
| 4.528708
|
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](C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)OP(=O)(O)O
| -1.267629
|
QSMLWVGVVSIFPEMFRAISDYGITSRAVKQGLLTLTCWNPRVYTEDRHQTVDDRPFGGGPGMVMKIKPLEGALADARQAAGGRKAKVIYLSPQGRQLTQAGVRELAEEEALILIAGRYEGIDERFIEEHVDEEWSIGDYVLSGGELPAMVLVDAVTRLLPGALDGLLDCPHYTRPEVYADKRVPEVLLSGNHEHIRRWRLQQALGRTWERRADLLDSRSLSGEEQKLLAEYIRQRD
|
O=C([C@H]1C=c2c(=N1)cccc2)N[C@H]1CCCN(C1)c1[nH]nc(c1)c1ccncc1
| 0.999
| 6.000434
|
O=C(N[C@H]1CCCN(c2cc(-c3ccncc3)n[nH]2)C1)[C@H]1C=c2ccccc2=N1
| -0.324136
|
PDQTWVQCDACLKWRKLPDGMDQLPEKWYCSNNPDPQFRNCEVPEEPE
|
NC(=N)NCCC[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)N)CCCNC(=N)N)C)[C@H](O)C)CCC(=O)N)CCCC[N+](C)(C)C)[C@H](O)C)NC(=O)[C@@H]([NH3+])C
| 1.8
| 5.744728
|
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(N)=O)[C@@H](C)O)[C@@H](C)O
| -0.488065
|
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPP
|
Fc1ccc(c(c1)F)c1cc(cc2c1cnc(=O)n2c1c(Cl)cccc1Cl)N1CC[NH2+]CC1
| 0.0026
| 8.585027
|
O=c1ncc2c(-c3ccc(F)cc3F)cc(N3CC[NH2+]CC3)cc2n1-c1c(Cl)cccc1Cl
| 1.332791
|
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSA
|
Oc1ccc(cc1O)c1cc(=O)c2c(o1)cccc2
| 0.17
| 6.769551
|
O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12
| 0.168928
|
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
Fc1cc(C[C@@H]2CS(=O)(=O)C[C@@H]([C@H]2O)[NH2+]Cc2cccc(c2)C(F)(F)C)cc(c1N)Br
| 1.37
| 5.863279
|
CC(F)(F)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(Br)c3)[C@@H]2O)c1
| -0.412064
|
TLPDTVDWREKGCVTEVKYQGSCGACWAFSAVGALEGQLKLKTGKLISLSAQNLVDCSNEEKYGNKGCGGGYMTEAFQYIIDNGGIEADASYPYKAMDEKCHYNSKNRAATCSRYIQLPFGDEDALKEAVATKGPVSVGIDASHSSFFFYKSGVYDDPSCTGNVNHGVLVVGYGTLDGKDYWLVKNSWGLNFGDQGYIRMARNNKNHCGIASYCSYPEI
|
N=CC1(CC1)NC(=O)[C@H]1[NH2+]C[C@@H](C1)S(=O)(=O)c1ccccc1C(F)(F)F
| 0.006
| 8.221848
|
N=CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[NH2+]2)CC1
| 1.099965
|
KPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLTINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKIADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKSDVWSFGILLTEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERPEDRPTFDYLRSVLEDFF
|
C[N@@H+]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
| 0.062
| 7.207608
|
Cc1ccc(NC(=O)c2ccc(C[NH+]3CC[NH+](C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
| 0.449757
|
LKLLDNWDSVTSTFSKLREQLGPVTQEFWDNLEKETEGLRQEMSKDLEEVKAKVQPYLDDFQKKWQEEMELYRQKVEPLRAELQEGARQKLHELQEKLSPLGEEMRDRARAHVDALRTHLAPYSDELRQRLAARLEALKENGGARLAEYHAKATEHLSTLSEKAKPALEDLRQGLLPVLESFKVSFLSALEEYTKKLN
|
Clc1ccc(cc1)C[C@H]1[NH2+]CC[C@@H](C1)NC(=O)c1c[nH]c2c1cc(Br)cc2
| 700
| 3.154902
|
O=C(N[C@H]1CC[NH2+][C@H](Cc2ccc(Cl)cc2)C1)c1c[nH]c2ccc(Br)cc12
| -2.148347
|
PSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL
|
C[N@@H+]1CC[C@H](CC1)Oc1ccc(cc1)OCc1ccccc1NC(=O)c1cc2c(n1C)ccs2
| 0.31
| 6.508638
|
Cn1c(C(=O)Nc2ccccc2COc2ccc(OC3CC[NH+](C)CC3)cc2)cc2sccc21
| 0.001662
|
NLRQAVMLPEGEDLNEWIAVNTVDFFNQINMLYGTITEFCTEASCPVMSAGPRYEYHWADGTNIKKPIKCSAPKYIDYLMTWVQDQLDDETLFPSKIGVPFPKNFMSVAKTILKRLFRVYAHIYHQHFDSVMQLQEEAHLNTSFKHFIFFVQEFNLIDRRELAPLQELIEKL
|
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])CC1=NC=NC1)COP(=O)(O)O
| 2.4
| 5.619789
|
CC(C)[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O)C(C)C
| -0.56816
|
RVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPIKYSQYQQAIYKCLLDRVPEEEKDTNVQVLMVLGAGRGPLVNASLRAAKQADRRIKLYAVEKNPNAVVTLENWQFEEWGSQVTVVSSDMREWVAPEKADIIVSELLGSFADNELSPECLDGAQHFLKDDGVSIPGEYTSFLAPISSSKLYNEVRACREKDRDPEAQFEMPYVVRLHNFHQLSAPQPCFTFSHPNRDPMIDNNRYCTLEFPVEVNTVLHGFAGYFETVLYQDITLSIRPETHSPGMFSWFPILFPIKQPITVREGQTICVRFWRCSNSKKVWYEWAVTAPVCSAIHNPTGRSYTIGL
|
O[C@H](C[N@@H+]1CCc2c(C1)cccc2)CNC(=O)c1cccc(c1)NC1CCOCC1
| 0.018
| 7.744728
|
O=C(NC[C@H](O)C[N@@H+]1CCc2ccccc2C1)c1cccc(NC2CCOCC2)c1
| 0.794093
|
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
Fc1cc(C[C@@H]2CS(=O)(=O)C[C@@H]([C@H]2O)[NH2+]Cc2cccc(c2)C(C)(C)C)cc(c1N)C[C@@H](C(F)(F)F)O
| 0.049
| 7.309804
|
CC(C)(C)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(C[C@H](O)C(F)(F)F)c3)[C@@H]2O)c1
| 0.515273
|
SKSSWRQEWLANLKLISVSLVDEFPSELSDSDRQIINEKMQLLKDIFANNLKSAISNNFRESDIIILKGEIEDYPMSSEIKIYYNELQNKPKARFWSFMKTQRFVSNMGFDI
|
OC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)[NH3+])CC(=O)O)CC(C)C)COP(=O)(O)O)CC(=O)O
| 0.07
| 7.154902
|
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
| 0.415968
|
VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPENHIADLKKEIEILRNLYHENIVKYKGICTEDGGNGIKLIMEFLPSGSLKEYLPKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
|
FC1=CC=c2c(C1)c1C(=O)N=CCc1c1c2=NC(=N1)C(C)(C)C
| 0.02
| 7.69897
|
CC(C)(C)C1=Nc2c3c(c4c(c2=N1)=CC=C(F)C4)C(=O)N=CC3
| 0.764759
|
SPVMVLENIEPEIVYAGYDPDTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTKSPNNSGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHR
|
OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@]21C)C1CCCCC1
| 0.0007
| 9.154902
|
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CO
| 1.698126
|
MEQISISSPRKRIYHNILETIGGTPLVELHGVTEHPRIKKGTRILVKLEYFNPMSSVKDRVGFNIVYQAIKDGRLKPGMEIIESTSGNTGIALCQAGAVFGYRVNIAMPSTMSVERQMIMKAFGAELILTEGKKGMPGAIEEVNKMIKENPGKYFVANQFGNPDNTAAHHYTANEIWEDTDGEVDIVVSAVGTSGTVIGVAEKLKEKKKGIKIIAVEPEESAVLEGKAKGPHGIQGIGAGFIPDIYKKEFVDEIIPIKTQDAWKMARAVVKYDGIMCGMSSGAAILAGLKEAEKPENEGKTIVIIVPSCGERYLSTDLYKIKDEGTKIQILDSLLNEHH
|
CSCC[C@H]([NH3+])C(=O)O
| 540
| 3.267606
|
CSCC[C@H]([NH3+])C(=O)O
| -2.076095
|
LVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVV
|
Clc1ccc(c(c1)Cl)C[C@H](C(=O)N1Cc2c(C1)cccc2)[NH3+]
| 0.09
| 7.045757
|
[NH3+][C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccccc2C1
| 0.345998
|
KNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKEVKIGKLNLVDLAGSENIGRINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNKPEVN
|
CC([C@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(C(=O)c1ccc(cc1)C)C)C
| 0.01
| 8
|
Cc1ccc(C(=O)N(C)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
| 0.957743
|
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
Fc1c(F)c(c(c(c1S(=O)(=O)CCc1ccccc1)NCc1ccccc1)F)S(=O)(=O)N
| 0.0067
| 8.173925
|
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(NCc2ccccc2)c1F
| 1.069243
|
VGTTTTLEKRPEILIFVNGYPIKFLLDTGADITILNRRDFQVKNSIENGRQNMIGVGGGKRGTNYINVHLEIRDENYKTQCIFGNVCVLEDNSLIQPLLGRDNMIKFNIRLVM
|
OC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)Cc1ccccc1
| 0.041
| 7.387216
|
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1
| 0.5649
|
RRSVYLDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYEHVEFGDFNVLTPDFIAFASPQEDHHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQNDFREWKYTTRISLKPSEAIGGLYPLISLEEYRLQKKKL
|
CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1ccc(cc1)O)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1ccccc1)[NH3+])CC(=O)O)C)C
| 6.1
| 5.21467
|
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O
| -0.827873
|
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
|
O=C1CCCN1c1cccc(c1)NS(=O)(=O)c1c(F)cccc1F
| 21
| 4.677781
|
O=C1CCCN1c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1
| -1.172062
|
MGSSHHHHHHSSGLVPRGSHMLETEEEEEEGAGATLSRGPAFPGMGSEELRLASFYDWPLTAEVPPELLAAAGFFHTGHQDKVRCFFCYGGLQSWKRGDDPWTEHAKWFPSCQFLLRSKGRDFVHSVQETHSQLLGSWDP
|
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C)NC(=O)[C@@H]([NH3+])C
| 2.1
| 5.677781
|
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)[NH3+])C(=O)O
| -0.530983
|
SAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRY
|
C[NH2+]CC[N@@H+]1CC[C@@H](CC1)c1nccc(c1)CN(C(=O)c1cccc(c1)Oc1ccccc1)C
| 0.0071
| 8.148742
|
C[NH2+]CC[NH+]1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2)CC1
| 1.053098
|
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
|
O=CN([C@H](C1=c2ccc(cc2=N[C@H]1C(=O)O)Cl)C(=O)NC(C)(C)C)Cc1ccc(c(c1)F)F
| 0.25
| 6.60206
|
CC(C)(C)NC(=O)[C@@H](C1=c2ccc(Cl)cc2=N[C@H]1C(=O)O)N(C=O)Cc1ccc(F)c(F)c1
| 0.061553
|
ALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKKNVVPLSDLLLEMLDAHR
|
[NH3+]CCCC[C@@H](C(=O)N[C@@]1(C)CC/C=C/CC[C@@H](C)C[C@](C)(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)CC1=NC=NC1)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CO)CC(=O)O)CCC(=O)N)CC(C)C)NC(=O)[C@H](CC1=NC=NC1)NC(=O)C
| 0.53
| 6.275724
|
CC(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@]1(C)CC/C=C/CC[C@@H](C)C[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@H](CC(C)C)NC1=O
| -0.147654
|
LNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFL
|
O=c1[nH]cnc2c1ccnc2n1ncc(c1)CC[NH+]1CCCCC1
| 0.038
| 7.420217
|
O=c1[nH]cnc2c(-n3cc(CC[NH+]4CCCCC4)cn3)nccc12
| 0.586056
|
AAVADEEACMYAMQLASSSILPMTLKNALELGLLEVLQKDAGKALAAEEVVARLPVAPTNPAAADMVDRMLRLLASYDVVKCQMEDKDGKYERRYSAAPVGKWLTPNEDGVSMAALALMNQDKVLMESWYYLKDAVLDGGIPFNKAYGMTAFEYHGTDPRFNRVFNEGMKNHSVIITKKLLEFYTGFDESVSTLVDVGGGIGATLHAITSHHSHIRGVNFDLPHVISEAPPFPGVQHVGGDMFKSVPAGDAILMKWILHDWSDAHCATLLKNCYDALPEKGGKVIVVECVLPVTTDAVPKAQGVFHVDMIMLAHNPGGRERYEREFRDLAKAAGFSGFKATYIYANAWAIEFIK
|
C[S@@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+]
| 13
| 4.886056
|
C[S@H](CC[C@H]([NH3+])C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -1.038541
|
LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPVV
|
O=C(N[C@H](C(=O)N[C@H](C(=O)N)C(C)C)CC(=O)O)CNC(=O)[C@@H]([NH3+])C
| 50.900002
| 4.293282
|
CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](C)[NH3+])C(N)=O
| -1.418556
|
PAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSELDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRE
|
OP(=O)(C(P(=O)(O)O)(Cc1cccc(c1)c1cccc(c1)NS(=O)(=O)c1ccc2c(c1)cccc2)O)O
| 1.1
| 5.958607
|
O=P(O)(O)C(O)(Cc1cccc(-c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)c1)P(=O)(O)O
| -0.350951
|
VHKHTGRNCGRKFKIGEPLYRCHECGCDDTCVLCIHCFNPKDHVNHHVCTDICTEFTSGICDCGDEEAWNSPLHCKAEEQ
|
CC(C[C@@H](C(=O)NCC(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)[NH3+])C
| 12.4
| 4.906579
|
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
| -1.025385
|
ASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTE
|
OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
| 0.215
| 6.667562
|
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| 0.103545
|
EWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSE
|
C[C@H]1C(=O)N(C(=O)N1Cc1ccnc2c1cccc2)c1ccc(cc1)S(=O)(=O)C(F)(F)F
| 0.5
| 6.30103
|
C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12
| -0.131431
|
RSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYT
|
[NH3+]C[C@H](COc1cccc(c1)c1cc(N2CCOCC2)c2c(n1)n(nc2)C(C)C)O
| 0.046
| 7.337242
|
CC(C)n1ncc2c(N3CCOCC3)cc(-c3cccc(OC[C@H](O)C[NH3+])c3)nc21
| 0.532863
|
VDFHGYARSGIGWTGSGGEQQCFQTTGAQSKYRLGNECETYAELKLGQEVWKEGDKSFYFDTNVAYSVAQQNDWEATDPAFREANVQGKNLIEWLPGSTIWAGKRFYQRHDVHMIDFYYWDISGPGAGLENIDVGFGKLSLAATRSSEAGGSSSFASNNIYDYTNETANDVFDVRLAQMEINPGGTLELGVDYGRANLRDNYRLVDGASKDGWLFTAEHTQSVLKGFNKFVVQYATDSMTSQGKGLSQGSGVAFDNEKFAYNINNNGHMLRILDHGAISMGDNWDMMYVGMYQDINWDNDNGTKWWTVGIRPMYKWTPIMSTVMEIGYDNVESQRTGDKNNQYKITLAQQWQAGDSIWSRPAIRVFATYAKWDEKWGYDYTGNADNNANFGKAVPADFNGGSFGRGDSDEWTFGAQMEIWW
|
OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
| 15,000
| 1.823909
|
OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
| -3.001619
|
STNLKDVLASLIPKEQARIKTFRQQHGNTAVGQITVDMSYGGMRGMKGLIYETSVLDPDEGIRFRGFSIPECQKLLPKAGGGEEPLPEGLFWLLVTGQIPTPEQVSWVSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSESNFARAYAEGINRTKYWEFVYEDAMDLIAKLPCVAAKIYRNLYRAGSSIGAIDSKLDWSHNFTNMLGYTDPQFTELMRLYLTIHSDHEGGNVSAHTSHLVGSALSDPYLSFAAAMNGLAGPLHGLANQEVLLWLSQLQKDLGADASDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPSDPMFKLVAQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTAGLEKLSAGG
|
O=C(NCC[C@@H](C(=O)O)F)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
| 0.8
| 6.09691
|
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)NCC[C@H](F)C(=O)O
| -0.262288
|
AVIKNADMSEEMQQDAVDCATQALEKYNIEKDIAAYIKKEFDKKYNPTWHCIVGRNFGSYVTHETRHFIYFYLGQVAILLFKS
|
CC[C@@H]([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)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CC(=O)O)[C@H](O)C)CCC(=O)N)[C@H](O)C)C)CS)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)Cc1ccc(cc1)O)C
| 1.14
| 5.943095
|
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)[NH3+])[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)[C@@H](C)O
| -0.360895
|
TRFHSFSFYELKNVTNNFDERPIKMGEGGFGVVYKGYVNNTTVAVKKLTTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
|
C[NH2+]CCCCc1c(cnc2c1cc(cc2)c1cncc(c1)O)c1cc(C)cc(c1)C
| 0.084
| 7.075721
|
C[NH2+]CCCCc1c(-c2cc(C)cc(C)c2)cnc2ccc(-c3cncc(O)c3)cc12
| 0.365207
|
SPVQYLRWGDPAPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTYRAARILAMSKKNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKISACAQLVIAFILICIQLGIIVALFIMEPPDIMVYLICNTTNLGVVAPLGYNGLLILACTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERN
|
N#Cc1cc(Cl)c(c(c1)c1ncnc(c1)n1cccn1)F
| 0.0005
| 9.30103
|
N#Cc1cc(Cl)c(F)c(-c2cc(-n3cccn3)ncn2)c1
| 1.791806
|
GHMTIARDIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQE
|
CC(=O)Nc1nccc(c1)c1[nH]c2c(c1c1ccc(nc1)F)C(=O)NCC2
| 0.022
| 7.657578
|
CC(=O)Nc1cc(-c2[nH]c3c(c2-c2ccc(F)nc2)C(=O)NCC3)ccn1
| 0.738223
|
PVQLNLLYVQARDDILNGSHPVSFDKACEFAGFQCQIQFGPHNEQKHKAGFLDLKDFLPKEYVKQKGERKIFQAHKNCGQMSEIEAKVRYVKLARSLKTYGVSFFLVKEKMKGKNKLVPRLLGITKECVMRVDEKTKEVIQEWSLTNIKRWAASPKSFTLDFGDYQDGYYSVQTTEGEQIAQLIAGYIDIIL
|
OC[C@@H](C(=O)N1CCC[C@H]1C(=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)CO)Cc1ccc(cc1)O)CC1=NC=NC1)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CC1=CN=C2[C@@H]1C=CC=C2)Cc1ccc(cc1)O
| 0.17
| 6.769551
|
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@@H]([NH3+])CO)C(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O
| 0.168928
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
Cc1cc(c2c(c1)c(=O)c(c(o2)c1ccc(c(c1)O)O)O)N1CCCS1(=O)=O
| 0.087
| 7.060481
|
Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
| 0.355437
|
QINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLAT
|
COc1ccc(c(c1)OC(C)C)C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1ccc(cc1)Cl)c1cc(Br)ccc1F
| 0.7
| 6.154902
|
COc1ccc(C2=N[C@@H](c3cc(Br)ccc3F)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
| -0.225111
|
ERAFLVAREELASALRRDSGQAFSLEQLRPLLASSLPLAARYLQLDAARLVRCNAHGEPRNYLNTLSTALNILEKYGRNLLSPQRPRYWRGVKFNNPVFRSTVDAVQGGRDVLRLYGYTEEQPDGLSFPEGQEEPDEHQVATVTLEVLLLRTELSLLLQNTHPRQQALEQLLE
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CC(=O)O)CCSC)Cc1ccc(cc1)O)CCCNC(=N)N)C)C)CC(=O)O)CCC(=O)O)C
| 0.18
| 6.744728
|
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)O
| 0.153014
|
YRYTGKLRPHYPLMPTRPVPSYIQRPDYADHPLGMSESEQALKGTSQIKLLSSEDIEGMRLVCRLAREVLDVAAGMIKPGVTTEEIDHAVHLACIARNCYPSPLNYYNFPKSCCTSVNEVICHGIPDRRPLQEGDIVNVDITLYRNGYHGDLNETFFVGEVDDGARKLVQTTYECLMQAIDAVKPGVRYRELGNIIQKHAQANGFSVVRSYCGHGIHKLFHTAPNVPHYAKNKAVGVMKSGHVFTIEPMICEGGWQDETWPDGWTAVTRDGKRSAQFEHTLLVTDTGCEILTRRLDSARPHFMS
|
Cc1nc(nc(c1Cl)NCCc1ccccc1)c1ccccn1
| 0.6
| 6.221849
|
Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1Cl
| -0.182192
|
METFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE
|
Oc1ccc(c(c1)O)c1noc(c1c1ccccc1)C
| 7.6
| 5.119186
|
Cc1onc(-c2ccc(O)cc2O)c1-c1ccccc1
| -0.889086
|
MKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIE
|
[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=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(C)C)CC(=O)N)C(C)C)Cc1ccc(cc1)OP(=O)(O)O)Cc1ccccc1)[NH3+]
| 0.148
| 6.829738
|
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(C)C)C(N)=O
| 0.207513
|
EYIKLKVIGQDSSEIHFKVKMTTHLKLKESYAQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEEDVIEVYQEQTG
|
CC[C@@H]([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)[C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC(=O)O)CCC(=O)O)CCCNC(=N)N)C
| 4.4
| 5.356547
|
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)[NH3+])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)[C@@H](C)CC
| -0.736919
|
AFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQFVHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMISYGGADYKRITVKVNAAYA
|
CCCC[C@@H]1N(C)C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N(C1=O)C)CCCC)CCCNC(=N)N)C(=O)NCC(=O)N)Cc1ccccc1)C)C)CC(=O)N)CC1=CN=C2[C@@H]1C=CC=C2)CC1=CN=C2[C@@H]1C=CC=C2
| 0.007
| 8.154902
|
CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=NC=NC2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CN=C3C=CC=C[C@H]23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CN=C3C=CC=C[C@H]23)C(=O)N1C
| 1.057047
|
PSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAKKLDPRREGE
|
O=C(Cc1ccccc1)Nc1nnc(s1)CCSCCc1nnc(s1)NC(=O)Cc1ccccc1
| 0.08
| 7.09691
|
O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
| 0.378791
|
SMENFQKVEKIGEYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL
|
NC1=N[C@H](OCC2CCCCC2)C2=NC(=NC2=N1)c1cccc(c1C)O
| 23.6
| 4.627088
|
Cc1c(O)cccc1C1=NC2=NC(N)=N[C@H](OCC3CCCCC3)C2=N1
| -1.20456
|
SLRQQVEALQGQVQHLQAAFSQYKKVELFPNGQSVGEKIFKTAGFVKPFTEAQLLCTQAGGQLASPRSAAENAALQQLVVAKNEAAFLSMTDSKTEGKFTYPTGESLVYSNWAPGEPNDDGGSEDCVEIFTNGKWNDRACGEKRLVVCEF
|
OC[C@@H]([C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O)O)O
| 1,500
| 2.823909
|
OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
| -2.36054
|
PKQMHEDYCFQCGDGGELVMCDKKDCPKAYHLLCLNLTQPPYGKWECPWHQCDECSSAAVSFCEFCPHSFCKDHEKGALVPSALEGRLCCSEHDPMAP
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[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
| 3,400
| 2.468521
|
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)O)[C@@H](C)O)[C@@H](C)O
| -2.588372
|
PGPAAGSRARVYAEVNSLRSREYWDYEAHVPSWGNQDGYQLVRKLGRGKYSEVFEAINITNNERVVVKILKPVKKKKIKREVKILENLRGGTNIIKLIDTVKDPVSKTPALVFEYINNTDFKQLYQILTDFDIRFYMYELLKALDYCHSKGIMHRDVKPHNVMIDHQQKKLRLIDWGLAEFYHPAQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRREPFFHGQDNYDQLVRIAKVLGTEELYGYLKKYHIDLDPHFNDILGQHSRKRWENFIHSENRHLVSPEALDLLDKLLRYDHQQRLTAKEAMEHPYFYPVVKEQ
|
Clc1cc(Cl)c2c(c1)[C@@H](O)C(=C(O2)c1ccc(cc1)C(=O)O)O
| 0.013
| 7.886056
|
O=C(O)c1ccc(C2=C(O)[C@H](O)c3cc(Cl)cc(Cl)c3O2)cc1
| 0.884696
|
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMGVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDML
|
FC1=CC=c2c(C1)c1C(=O)N=CCc1c1c2=NC(=N1)C(C)(C)C
| 0.005
| 8.30103
|
CC(C)(C)C1=Nc2c3c(c4c(c2=N1)=CC=C(F)C4)C(=O)N=CC3
| 1.150727
|
SQSNRELVVDFLSYKLSQKGYGMAAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKKMQVLVSRIAAWMATYLNDHLEPWIQENGGWATFVELYG
|
C[NH+](CC#Cc1ccc(c(c1)F)OCCCc1sc(nc1C(=O)O)N1CCc2c(C1)c(ccc2)C(=O)Nc1nc2c(s1)cccc2)C
| 0.00001
| 11
|
C[NH+](C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1
| 2.88098
|
GNSYTFIDPTQLPYNEKWEFPRNNLQFGKTLGAGAFGKVVEATAFGLGKEDAVLKVAVKMLKSTAHADEKEALMSELKIMSHLGQHENIVNLLGACTHGGPVLVITEYCCYGDLLNFLRRKAEADLDPLELRDLLHFSSQVAQGMAFLASKNCIHRDVAARNVLLTNGHVAKIGDFGLARDIMSNYIVKGNARLPVKWMAPESIFDCVYTVQSDVWSYGILLWEIFSLGLNPYPGILVNSKFYKLVKDGYQMAQPAFAPKNIYSIMQACWALEPTHRPTFQQICSFLQEQ
|
O=C(N1CCC[C@@H]1C[NH+]1CCCC1)c1ccc(cc1)c1cnc(c(n1)NCc1c(Cl)cccc1Cl)N
| 0.04
| 7.39794
|
Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3C[NH+]3CCCC3)cc2)nc1NCc1c(Cl)cccc1Cl
| 0.571775
|
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.