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
|
|---|---|---|---|---|---|
SGMAMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFISIIVEPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERGE | O=C(c1ccccc1)CC(=O)C(=O)O | 2.7 | 5.568636 | O=C(O)C(=O)CC(=O)c1ccccc1 | -0.600953 |
TGLAADIRWTAYGVPHIRAKDERGLGYGIGYAYARDNACLLAEEIVTARGERARYFGSEGKSSAELDNLPSDIFYAWLNQPEALQAFWQAQTPAVRQLLEGYAAGFNRFLREADGKTTSCLGQPWLRAIATDDLLRLTRRLLVEGGVGQFADALVAAAPPGAEK | N#C[C@H](c1cccc(n1)C(F)(F)F)c1ccc(cc1)F | 0.02 | 7.69897 | N#C[C@@H](c1ccc(F)cc1)c1cccc(C(F)(F)F)n1 | 0.764759 |
APSYVAHLASDFGVRVFQQVAQASKDRNVVFSPYGVASVLAMLQLTTGGETQQQIQAAMGFKIDDKGMAPALRHLYKELMGPWNKDEISTTDAIFVQRDLKLVQGFMPHFFRLFRSTVKQVDFSEVERARFIINDWVKTHTKGMISHLLGTGAVDQLTRLVLVNALYFNGQWKTPFPDSSTHRRLFHKSDGSTVSVPMMAQTNKFNYTEFTTPDGHYYDILELPYHGDTLSMFIAAPYEKEVPLSALTNILSAQLISHWKGNMTRLPRLLVLPKFSLETEVDLRKPLENLGMTDMFRQFQADFTSLSDQEPLHVALALQKVKIEVNESAVIVSARMAPEEIIIDRPFLFVVRHNPTGTVLFMGQVMEP | O=C(Oc1cccc(c1)C(F)(F)F)NC[C@H](OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)O | 0.022 | 7.657578 | O=C(NC[C@@H](COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)Oc1cccc(C(F)(F)F)c1 | 0.738223 |
MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSA | N#C/C=C/c1cc(C)c(c(c1)C)Oc1nc(N[C@@H]2CC[N@H+](CC2)Cc2ccc(cc2)S(=O)(=O)N)nc2c1scc2 | 0.0043 | 8.366531 | Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CC[NH+](Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12 | 1.192718 |
SVLQVLHIPDERLRKVAKPVEEVNAEIQRIVDDMFETMYAEEGIGLAATQVDIHQRIIVIDVSENRDERLVLINPELLEKSGETGIEEGCLSIPEQRALVPRAEKVKIRALDRDGKPFELEADGLLAICIQHEMDHLVGKLFMDYLSPLKQQRIRQKVEKLDRLKARA | OCCOCCOCCOCCOCCOCCOCCOCCOCCO | 6,000 | 2.221849 | OCCOCCOCCOCCOCCOCCOCCOCCOCCO | -2.746508 |
ASSTNLKDILADLIPKEQARIKTFRQQHGNTVVGQITVDMMYGGMRGMKGLVYETSVLDPDEGIRFRGYSIPECQKMLPKAKGGEEPLPEGLFWLLVTGQIPTEEQVSWLSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSESNFARAYAEGIHRTKYWELIYEDCMDLIAKLPCVAAKIYRNLYREGSSIGAIDSKLDWSHNFTNMLGYTDAQFTELMRLYLTIHSDHEGGNVSAHTSHLVGSALSDPYLSFAAAMNGLAGPLHGLANQEVLVWLTQLQKEVGKDVSDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPHDPMFKLVAQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTDGLIKLVDSK | OC(=O)CC(=O)C(=O)O | 10 | 5 | O=C(O)CC(=O)C(=O)O | -0.965494 |
MENFQKVEKIGEGVVYKARNKLTGEVVALKKITAIREISLLKELNHPNIVKLLDVIHTELYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | Fc1cccc(c1C(=O)c1ccc2n(c1)c(c(n2)N)C(=O)c1ccccc1)F | 0.386 | 6.413413 | Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=O)c1ccccc1 | -0.059385 |
NWSVEDIVKGINSNNLESQLQATQAARKLLSREKQPPIDNIIRAGLIPKFVSFLGKTDCSPIQFESAWALTNIASGTSEQTKAVVDGGAIPAFISLLASPHAHISEQAVWALGNIAGDGSAFRDLVIKHGAIDPLLALLAVPDLSTLACGYLRNLTWTLSNLCRNKNPAPPLDAVEQILPTLVRLLHHNDPEVLADSCWAISYLTDGPNERIEMVVKKGVVPQLVKLLGATELPIVTPALRAIGNIVTGTDEQTQKVIDAGALAVFPSLLTNPKTNIQKEATWTMSNITAGRQDQIQQVVNHGLVPFLVGVLSKADFKTQKEAAWAITNYTSGGTVEQIVYLVHCGIIEPLMNLLSAKDTKIIQVILDAISNIFQAAEKLGETEKLSIMIEECGGLDKIEALQRHENESVYKASLNLIEKYFS | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)[C@H](O)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH3+])CCC(=O)O)CC(=O)N)CCCNC(=N)N | 72.400002 | 4.140262 | C[C@@H](O)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)C[NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)O | -1.516654 |
SADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL | COc1c(OC)ccc2-c3c(N(Cc12)C)c1cc2OCOc2cc1cc3 | 0.566 | 6.247184 | COc1ccc2c(c1OC)CN(C)c1c-2ccc2cc3c(cc12)OCO3 | -0.165951 |
SMQAARLAKALRELGQTGWYWGSMTVNEAKEKLKEAPEGTFLIRDSSHSDYLLTISVKTSAGPTNLRIEYQDGKFRLDSIIVKSKLKQFDSVVHLIDYYVQMKDKRGPEAPRNGTVHLYLTKPLYTSAPSLQHLCRLTINKCTGAIWGLPLPTRLKDYLEEYKFQV | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C(C)C)[C@H](CC)C)CC1=NC=NC1)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H]1[NH2+]CCC1)CC(=O)O)Cc1ccc(cc1)OP(=O)(O)O)CO)C | 1.4 | 5.853872 | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)CC | -0.418095 |
PKQIERYSRFSPSPLSIKQFLDFGRDNACEKTSYMFLRKELPVRLANTMREVNLLPDNLLNRPSVGLVQSWYMQSFLELLEYENKSPEDPQVLDNFLQVLIKVRNRHNDVVPTMAQGVIEYKEKFGFDPFISTNIQYFLDRFYTNRISFRMLINQHTLLFGGDTNPVHPKHIGSIDPTCNVADVVKDAYETAKMLCEQYYLVAPELEVEEFNAKAPDKPIQVVYVPSHLFHMLFELFKNSMRATVELYEDRKEGYPAVKTLVTLGKEDLSIKISDLGGGVPLRKIDRLFNYMYSPLFGYGLPISRLYARYFQGDLKLYSMEGVGTDAVIYLKALSSESFERLPVFNKSAWRHYKTTPEADDWSNPSSEPRDASK | O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 1.3 | 5.886056 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.397462 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | OCCSc1c(F)c(N[C@H]2CCc3c2cccc3)c(c(c1F)F)S(=O)(=O)N | 0.032 | 7.49485 | NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[C@H]1CCc2ccccc21 | 0.633902 |
TEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKYFTCQCGSEKCKHSAEAIALEQS | COc1cc2c(N[C@@H]3CC[N@H+](CC3)C(C)C)nc(nc2cc1OCCC[NH+]1CCCC1)C1CCCCC1 | 0.027 | 7.568636 | COc1cc2c(NC3CC[NH+](C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCC[NH+]1CCCC1 | 0.681205 |
QEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIP | O=CN1CCc2c([C@@H]1CCC1=C3C=CC(=C[C@H]3N=C1)F)cc(c(c2)OC)OC | 0.25 | 6.60206 | COc1cc2c(cc1OC)[C@H](CCC1=C3C=CC(F)=C[C@H]3N=C1)N(C=O)CC2 | 0.061553 |
XAATSRPERVWPDGVIPFVIGGNFTGSQRAVFRQAMRHWEKHTCVTFLERTDEDSYIVFTYRPCGCCSYVGRRGGGPQAISIGKNCDKFGIVVHELGHVVGFWHEHTRPDRDRHVSIVRENIQPGQEYNFLKMEPQEVESLGETYDFDSIMHYARNTFSRGIFLDTIVPKYEVNGVKPPIGQRTRLSKGDIAQARKLYKCP | CCCCC[C@@H](C(=O)NCNC(=O)c1oc2c(c1)cccc2OC)C[N+](=O)C=O | 0.16 | 6.79588 | CCCCC[C@H](C[N+](=O)C=O)C(=O)NCNC(=O)c1cc2cccc(OC)c2o1 | 0.185807 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDAKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ | O=C(N[C@@H](c1cccc(c1)C(=O)O)B(O)O)Cc1cccs1 | 0.017 | 7.769551 | O=C(Cc1cccs1)N[C@H](B(O)O)c1cccc(C(=O)O)c1 | 0.810007 |
DPIPICSFCLGTKESNREKKPEELLSCADCGSSGHPSCLKFCPELTTNVKALRWQCIECKTCSACRVQGRNADNMLFCDSCDRGFHMECCDPPLSRMPKGMWICQVCRPK | [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C)CCCCNC(=O)CCC)[C@H](O)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCC[NH3+])CCC(=O)N)C)CCCNC(=N)N | 1.2 | 5.920819 | CCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)[NH3+])[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O | -0.375176 |
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHAR | Brc1ccc2n(c1)c(/C=N/N(S(=O)(=O)c1cc(ccc1C)N(=O)=O)C)cn2 | 0.01 | 8 | Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12 | 0.957743 |
GSPEFKFQYKEDHPFEYRKKEGEKIRKKYPDRVPVIVEKAPKARVPDLDKRKYLVPSDLTVGQFYFLIRKRIHLRPEDALFFFVNNTIPPTSATMGQLYEDNHEEDYFLYVAYSDESVY | CSCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)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)N[C@H](C(=O)N[C@H](C(=O)O)CO)CCC(=O)O)CC(C)C)[C@H](CC)C)[C@H](CC)C)[C@H](CC)C)Cc1ccc(cc1)O)CC(=O)O)CCC(=O)O)CO)CO)C)CO)NC(=O)[C@@H](NC(=O)C[NH3+])C | 3 | 5.522879 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)C[NH3+])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC)[C@@H](C)CC | -0.630287 |
CQDVVQDVPNVDVQMLELYDRMSFKDIDGGVWKQGWNIKYDPLKYNAHHKLKVFVVPHSHNDPGWIQTFEEYYQHDTKHILSNALRHLHDNPEMKFIWAEISYFARFYHDLGENKKLQMKSIVKNGQLEFVTGGWVMPDEANSHWRNVLLQLTEGQTWLKQFMNVTPTASWAIDPFGHSPTMPYILQKSGFKNMLIQRTHYSVKKELAQQRQLEFLWRQIWDNKGDTALFTHMMPFYSYDIPHTCGPDPKVCCQFDFKRMGSFGLSCPWKVPPRTISDQNVAARSDLLVDQWKKKAELYRTNVLLIPLGDDFRFKQNTEWDVQRVNYERLFEHINSQAHFNVQAQFGTLQEYFDAVHQAERAGQAEFPTLSGDFFTYADRSDNYWSGYYTSRPYHKRMDRVLMHYVRAAEMLSAWHSWDGMARIEERLEQARRELSLFQHHDGITGTAKTHVVVDYEQRMQEALKACQMVMQQSVYRLLTKPSIYSPDFSFSYFTLDDSRWPGSGVEDSRTTIILGEDILPSKHVVMHNTLPHWREQLVDFYVSSPFVSVTDLANNPVEAQVSPVWSWHHDTLTKTIHPQGSTTKYRIIFKARVPPMGLATYVLTISDSKPEHTSYASNLLLRKNPTSLPLGQYPEDVKFGDPREISLRVGNGPTLAFSEQGLLKSIQLTQDSPHVPVHFKFLKYGVRSHGDRSGAYLFLPNGPASPVELGQPVVLVTKGKLESSVSVGLPSVVHQTIMRGGAPEIRNLVDIGSLDNTEIVMRLETHIDSGDIFYTDLNGLQFIKRRRLDKLPLQANYYPIPSGMFIEDANTRLTLLTGQPLGGSSLASGELEIMQDRRLASDDERGLGQGVLDNKPVLHIYRLVLEKVNNCVRPSKLHPAGYLTSAAHKASQSLLDPLDKFIFAENEWIGAQGQFGGDHPSAREDLDVSVMRRLTKSSAKTQRVGYVLHRTNLMQCGTPEEHTQKLDVCHLLPNVARCERTTLTFLQNLEHLDGMVAPEVCPMETAAYVSSHS | OC[C@@H](c1ccccc1)[NH2+]C[C@H]1[NH2+]C[C@@H]([C@@H]1O)O | 80 | 4.09691 | OC[C@H]([NH2+]C[C@H]1[NH2+]C[C@H](O)[C@@H]1O)c1ccccc1 | -1.544446 |
MVDMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLVKGETTDGVYRVMTRGLLGSTQVGVGVMQEGVFHTMWHVTKGSALRSGEGRLDPYWGDVKQDLVSYCGPWKLDAAWDGHSEVQLLAVPPGERARNIQTLPGIFKTKDGDIGAVALDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAITQ | [NH3+]Cc1ccc(cc1)C[C@@H](C(=O)N[C@H](B1OC[C@H](CO1)O)CCCNC(=N)N)NC(=O)c1ccccc1 | 0.2 | 6.69897 | N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(C[NH3+])cc1)NC(=O)c1ccccc1)B1OCC(O)CO1 | 0.12368 |
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | OC[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)O)[C@H](O)C)C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)[NH3+])C)CCCNC(=N)N | 0.1 | 7 | C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CS)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)O | 0.316664 |
SIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGRGFHEEPQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKDDTIPAIISH | Clc1ccc(c(c1)c1ccc(o1)C(=O)O)Cl | 0.693 | 6.159267 | O=C(O)c1ccc(-c2cc(Cl)ccc2Cl)o1 | -0.222312 |
SWSPESWRAKPIQQQPEYPDAAHLARVEQTLAGYPPLVFAGEARELRRQFAEVTAGRAFLLQGGDCAESFAEFSAAKIRDTFKVLLQMAVVMTFAAGCPVVKVGRMAGQFAKPRSSGDETQNGVTLPAYRGDIVNGIGFDEKSRVPDPERLLQAYHQSTASLNLLRAFAQGGFADLHQVHRWNLDFIANSALAERYQQLADRIDETLAFMRACGLDSAPQLRETSFFTAHEALLLNYEEALTRRDSLTGEWYDCSAHMLWIGDRTRQIDGAHVEMLRGVGNPIGVKVGPSMDSEELIRLIDILNPDNDPGRLNLIVRMGADKVGDHLPRLIQAIQREGRQVLWSSDPMHGNTIKASSGYKTRDFARVLAEVRQFFEVHQAEGSYAGGIHIEMTGQNVTECIGGSRPITEDGLSDRYHTHCDPRLNADQSLELAFLIAETLKQVRR | OC(=O)[C@H](Cc1ccc(cc1)O)[NH3+] | 23 | 4.638272 | [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)O | -1.19739 |
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCS | N=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([NH3+])C)CC(C)C)CCC(=O)N | 39 | 4.408936 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)N[C@H](C=N)CCC(N)=O | -1.344413 |
PSWLASALACVLIFTIVVDILGNLLVILSVYRNKKLRNAGNIFVVSLAVANLVVAIYPYPLVLMSIFNNGWNFGYLHCQVSAFLMGLSVIGSIWNITGIAIDRYLYICHSLKYDKLYSSKNSLCYVLLIWLLTLAAVLPNLRAGTLQYDPRIYSCTFAQSVSSAYTIAVVVFHFLVPMIIVIFCYLRIWILVLQVRGIDSFWNESYLTGSRDERKKSLLSKFGMDEGVTFMFIGRFDRGQKGVDVLLKAIEILSSKKEFQEMRFIIIGKGDPELEGWARSLEEKHGNVKVITEMLSREFVRELYGSVDFVIIPSYFEPFGLVALEAMCLGAIPIASAVGGLRDIITNETGILVKAGDPGELANAILKALELSRSDLSKFRENCKKRAMSFSKLKPQDFRNFVTMFVVFVLFAICFAPLNFIGLAVASDPASMVPRIPEWLFVASYYMAYFNSCLNPIIYGLLDQNFRKEYRRIIVSLCTARV | COC1=CC2=C(CCNC(=O)C)C(=N[C@H]2C=C1)c1ccccc1 | 0.00042 | 9.376751 | COC1=CC2=C(CCNC(C)=O)C(c3ccccc3)=N[C@H]2C=C1 | 1.840349 |
GGSQTVTGGLRSLYQRKVLPLEEAYRFHEFHSPALEDADFENKPMILLVGQYSTGKTTFIRYLLEQDFPGMRIGPEPTTDSFIAVMYGETEGSTPGNALVVDPKKPFRKLSRFGNAFLNRFMCSQLPNQVLKSISIIDSPGILISRGYDFCQVLQWFAERVDRIILLFDAHKLDISDEFSEAIKAFRGQDDKIRVVLNKADQVDTQQLMRVYGALMWSLGKVINTPEVLRVYIGSFWAQPLQNTDNRRLFEAEAQDLFRDIQSLPQKAAVRKLNDLIKRARLAKVHAYIISYLKKEMPNMFGKENKKRELIYRLPEIYVQLQREYQISAGDFPEVKAMQEQLENYDFTKFHSLKPKLIEAVDNMLTNKISSLMGLISQE | O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OP(=S)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 77 | 4.113509 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1O | -1.533804 |
QSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS | O=C(Nc1ccccc1F)Nn1cc(nc1N)c1ccccc1 | 0.12 | 6.920819 | Nc1nc(-c2ccccc2)cn1NC(=O)Nc1ccccc1F | 0.265902 |
SKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEGINVNNNEKCIIKILKPVKKKKIKREIKILQNLMGGPNIVKLLDIVRDQHSKTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRDVKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDLQDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNVYLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLRYDHQERLTALEAMTHPYFQQVRAAEN | Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O | 1.2 | 5.920819 | O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 | -0.375176 |
STNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE | CC(=O)N1CCc2c(C1)c(Nc1ccc(cc1F)c1cnn(c1)C)nn2[C@@H]1COCC1 | 13 | 4.886056 | CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@H]2CCOC2)C1 | -1.038541 |
ICLGHHAVSNGTKVNTLTERGVEVVNATETVERTNIPRICSKGKRTVDLGQCGLLGTITGPPQCDQFLEFSADLIIERREGSDVCYPGKFVNEEALRQILRESGGIDKEAMGFTYSGIRTNGATSACRRSGSSFYAEMKWLLSNTDNAAFPQMTKSYKNTRKSPALIVWGIHHSVSTAEQTKLYGSGNKLVTVGSSNYQQSFVPSPGARPQVNGLSGRIDFHWLMLNPNDTVTFSFNGAFIAPDRASFLRGKSMGIQSGVQVDANCEGDCYHSGGTIISNLPFQNIDSRAVGKCPRYVKQRSLLLATGMKNVPE | OC[C@H]([C@H]([C@@H]1O[C@](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@H]2O)O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 0.33 | 6.481486 | CC(=O)N[C@@H]1[C@@H](O)C[C@](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -0.015744 |
SARSLGKGSAPPGPVPEGSIRIYSMRFCPFAERTRLVLKAKGIRHEVININLKNKPEWFFKKNPFGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMILELFSKVPSLVGSFIRSQNKEDYAGLKEEFRKEFTKLEEVLTNKKTTFFGGNSISMIDYLIWPWFERLEAMKLNECVDHTPKLKLWMAAMKEDPTVSALLTSEKDWQGFLELYLQNSPEACDYGL | CN(C(=O)C)Cc1cnn(c1)c1ccccc1 | 1.95 | 5.709965 | CC(=O)N(C)Cc1cnn(-c2ccccc2)c1 | -0.51035 |
EVQLQESGPGLVQPSQSLSITCTVSGFSLTTYGVHWVRQSPGKGLEWLGVIWSGGTTEYNAAFISRLSISKDNSKSQVFFKMNSLQTNDTAIYFCVRMRITTDWFAYWGQGTLVTVSAAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR | OC[C@H]([C@H]1O[C@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]3O)O)[NH3+])[C@@H]([C@H]([C@@H]2OP(=O)(O)O)O)[NH3+])(C[C@H]([C@H]1O)O[C@@]1(C[C@@H](O)[C@H]([C@H](O1)[C@@H](CO[C@@]1(C[C@@H](O)[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)O)O)O)C(=O)O)C(=O)O)O | 0.0685 | 7.16431 | [NH3+][C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@@H](O[C@]4(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]5(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O5)O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2[NH3+])[C@@H](O)[C@@H]1O | 0.421999 |
GSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVPGTLGRIRAKSINNSKYDPKTIIAALTCKKPDQHFKPYMKQHLPKRLHYANNRRIEDIHLLVDRRWHVARKPLDFQGDHGFDNKVNSMQTVFVGYGPTFKYRTKVPPFENIELYNVMCDLLGLKPAPNNGTHGSLNHLLRTNTFRPTMPDEVSRPNYPGIMYLQSEFDLGCTCKGSTKERHLLYGRPAVLYRTSYDILYHTDFESGYSEIFLMPLWTSYTISKQAEVSSIPEHLTNCVRPDVRVSPGFSQNCLAYKNDKQMSYGFLFPPYLSSSPEAKYDAFLVTNMVPMYPAFKRVWAYFQRVLVKKYASERNGVNVISGPIFDYNYDGLRDTEDEIKQYVEGSSIPVPTHYYSIITSCLDFTQPADKCDGPLSVSSFILPHRPDNDESCASSEDESKWVEELMKMHTARVRDIEHLTGLDFYRKTSRSYSEILTLKTYLHTYE | Clc1ccc2c(c1)n(c1ccccc1)c(c2Sc1cccc(c1)C(=O)O)C | 0.081 | 7.091515 | Cc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1-c1ccccc1 | 0.375332 |
DPKIVNIGAVLSTKKHEQIFREAVNQANKRHFTRKIQLQATSVTHRPNAIQMALSVCEDLISSQVYAILVSHPPLTPTPISYTAGFYRIPVIGLTTRMSIYSDKSIHLSFLRTVPPYSHQALVWFEMMRLFNWNHVILIVSDDHEGRAAQKKLETLLEGPKADKVLQFEPGTKNLTALLLEAKELEARVIILSASEDDATAVYKSAAMLDMTGAGYVWLVGEREISGSALRYAPDGIIGLQLINGKNESAHISDAVAVVAQAIHELFEMENITDPPRGCVGNTNIWKTGPLFKRVLMSSKYPDGVTGRIEFNEDGDRKFAQYSIMNLQNRKLVQVGIFNGSYIIQNDRKIIWPGGET | Oc1ccc(cc1)[C@H]([C@@H]([N@@H+]1CC[C@H](CC1)Cc1ccccc1)C)O | 0.13 | 6.886056 | C[C@@H]([C@H](O)c1ccc(O)cc1)[NH+]1CCC(Cc2ccccc2)CC1 | 0.243617 |
GPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE | Fc1ccc(cc1)c1[nH]c(=O)c(cc1c1ccc(cc1)c1nnn[nH]1)O | 0.011 | 7.958607 | O=c1[nH]c(-c2ccc(F)cc2)c(-c2ccc(-c3nnn[nH]3)cc2)cc1O | 0.931207 |
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVTLDYLPPEMIEHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS | Cc1onc(c1)C[N@@H+]1CCN(CC1)C1=C(Br)C=NC2=NC(=N[C@H]12)c1cncn1C | 0.015 | 7.823909 | Cc1cc(C[NH+]2CCN(C3=C(Br)C=NC4=NC(c5cncn5C)=N[C@@H]43)CC2)no1 | 0.844854 |
KQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGKGTYFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQNPTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK | Cc1ccc2c(c1C)nc([nH]c2=O)CSc1ncccn1 | 8.55 | 5.068034 | Cc1ccc2c(=O)[nH]c(CSc3ncccn3)nc2c1C | -0.921879 |
MTLPAFKAYDIRGRVPDELNEDLARRIGVALAAQLDQGPVVLGHDVRLASPALQEALSAGLRASGRDVIDIGLCGTEEVYFQTDYLKAAGGVMVTASHNPMDYNGMKLVREQARPISSDTGLFAIRDTVAADTAAPGEPTASEQSRTDKTAYLEHLLSYVDRSTLKPLKLVVNAGNGGAGLIVDLLAPHLPFEFVRVFHEPDGNFPNGIPNPLLPENRDATAKAVKDNGADFGIAWDGDFDRCFFFDHTGRFIEGYYLVGLLAQAILAKQPGGKVVHDPRLTWNTVEQVEEAGGIPVLCKSGHAFIKEKMRSENAVYGGEMSAHHYFREFAYADSGMIPWLLIAELVSQSGRSLADLVEARMQKFPCSGEINFKVADAKASVARVMEHYASLSPELDYTDGISADFGQWRFNLRSSNTEPLLRLNVETRGDAALLETRTQEISNLLRG | FC[C@H]1O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O | 53 | 4.275724 | O=P(O)(O)O[C@H]1O[C@H](CF)[C@@H](O)[C@H](O)[C@H]1O | -1.429812 |
WSYNTSTEAMTYDEASAYCQQRYTHLVAIQNKEEIEYLNSILSYSPSYYWIGIRKVNNVWVWVGTQKPLTEEAKNWAPGEPNNRQKDEDCVEIYIKREKDVGMWNDERCSKKKLALCYTAACTNTSCSGHGECVETINNYTCKCDPGFSGLKCEQIVNCTALESPEHGSLVCSHPLGNFSYNSSCSISCDRGYLPSSMETMQCMSSGEWSAPIPACNVVECDAVTNPANGFVECFQNPGSFPWNTTCTFDCEEGFELMGAQSLQCTSSGNWDNEKPTCKA | OC[C@H]1O[C@@H](O[C@@H]2CCC[C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)C)[C@@H]([C@H]([C@H]1O)O[C@H](C(=O)O)CC1CCCCC1)O | 11.04 | 4.957031 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](C)CCC[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O | -0.99304 |
STAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDKESLLREVQLLKQLDHPNIMKLYEFFEDKGYYYLVGEVYTGGELFDEIISRKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRIIDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSMRISARDALDHEWIQTYTKEQISVDVPSLDNAILNIRQFQGTQKLAQAALLYMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMKSMLDASAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAFRMFDSDNSGKISSSELATIFGVSDVDSETWKNVLAEVDKNNDGEVDFDEFQQMLLKLCGN | CCOc1ccc2c(c1)ccc(c2)c1nn(c2c1c(N)ncn2)CC1CC[NH2+]CC1 | 0.0012 | 8.920818 | CCOc1ccc2cc(-c3nn(CC4CC[NH2+]CC4)c4ncnc(N)c34)ccc2c1 | 1.54806 |
SKPQRLSAAQTAGARINRDEALTLTVDGQQLSAFRGDTVASAMLANGLRSCGNSMYLDRPRGIFSAGVEEPNALITVGARHQADINESMLPATTVSVTDGLNATLLSGLGVLDPSEDPAYYDHVHVHTDVLVVGAGPAGLAAAREASRSGARVMLLDERPEAGGTLREASGEQIDGIDAAQWIDAVTEELAAAEETTHLQRTTVFGSYDANYILAAQRRTVHLDGPSGQGVSRERIWHIRAKQVVLATAAHERPIVFENNDRPGIMLAGSVRSYLNRFGVRAGSKIAVATTNDSVYPLVSELAASGGVVAVIDARQNISAAAAQAVTDGVTVLTGSVVANTEADASGELSAVLVATLDEQRNLGEAQRFEADVLAVSGGFNPVVHLHSQRQGKLNWDTSIHAFVPADAVANQHLAGALTGLLDTASALSTGAATGAAAASAAGFEKIAEVPQALAVPAGETRPVWLVPSLSGDDAVHYKFHFVDLQRDQTVADVLRATGAGMQSVEHIKRYTSISTANDQGKTSGVAAIGVIAAVLGIENPAQIGTTTFRAPYTPVSFAALAGRTRGELLDPARLTAMHPWHLAHGAKFEDVGQWKRPWYYPQDGESMDEAVYRECKAVRDSVGMLDASTLGKIEIRGKDAAEFLNRMYTNGYTKLKVGMGRYGVMCKADGMIFDDGVTLRLAEDRFLMHTTTGGAADVLDWLEEWLQTEWPELDVTCTSVTEQLATVAVVGPRSRDVIAKLASSLDVSNDAFKFMAFQDVTLDSGIEARISRISFSGELAFEIAIPAWHGLQVWEDVYAAGQEFNITPYGTETMHVLRAEKGFIIVGQDTDGTVTPQDAGMEWVVSKLKDFVGKRSFSREDNVREDRKHLVSVLPVDSSLRLAEGAALVAADAVASEGVTPMEGWVTHAYNSPALGRTFGLALIKNGRNRIGEVLKTPVDGQLVDVQVSDLVLFDPEGSRRD | OC(=O)c1ccc[nH]1 | 690 | 3.161151 | O=C(O)c1ccc[nH]1 | -2.144341 |
DVYAQEKQDFVQHFSQIVRVLTEDEMGHPEIGDAIARLKEVLEYNAIGGKYNRGLTVVVAFRELVEPRKQDADSLQRAWTVGWCVELLQAFFLVADDIMDSSLTRRGQICWYQKPGVGLDAINDANLLEACIYRLLKLYCREQPYYLNLIELFLQSSYQTEIGQTLDLLTAPQGNVDLVRFTEKRYKSIVKYKTAFYSFYLPIAAAMYMAGIDGEKEHANAKKILLEMGEFFQIQDDYLDLFGDPSVTGKIGTDIQDNKCSWLVVQCLQRATPEQYQILKENYGQKEAEKVARVKALYEELDLPAVFLQYEEDSYSHIMALIEQYAAPLPPAVFLGLARKIYKRRK | CC(Oc1ccc(cc1)c1ccnc(c1)NC(P(=O)(O)O)P(=O)(O)O)C | 0.028 | 7.552842 | CC(C)Oc1ccc(-c2ccnc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1 | 0.671079 |
DLNTLVSELPEIYQTIFGHPEWDGDAARDCNQRLDLITEQYDNLSRALGRPLNVLDLGCAQGFFSLSLASKGATIVGIDFQQENINVCRALAEENPDFAAEFRVGRIEEVIAALEEGEFDLAIGLSVFHHIVHLHGIDEVKRLLSRLADVTQAVILELAVKEEPFYWGVSQPDDPRELIEQCAFYRLIGEFDTHLSPVPRPMYLVSNHRVLINDFNQPFQHWQNRSRRYFFGEDYVCKFFYYDMPHGILTAEESQRNKYELHNEIKFLTQPPAGFDAPAVLAHGENAQSGWLVMEKLPGRLLSDMLAAGEEIDREKILGSLLRSLAALEKQGFWHDDVRPWNVMVDARQHARLIDFGSIVTTSWPTNLVQSFFVFVNELFNLPQPWSNWLYAVWQEPVERWNFVLLLALFEKKAKLPSAEQQRGATEQWIIAQET | O=c1cc(oc2c1cccc2c1ccccc1)N1CCOCC1 | 68 | 4.167491 | O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12 | -1.499198 |
LPPITPQELESMSPQEQRAALGDRLFLKVYEIAPELAPKITGMFLEMKPKEAYELLNDQKRLEERVTEALCVLKAHQT | CSCC[C@@H](C(=O)N[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@H](C(=O)N1CCC[C@H]1C(=O)O)CCSC)Cc1ccccc1)CCC(=O)O)[C@H](O)C)C)CC(=O)N)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CC1=NC=NC1)[NH3+])CC1=NC=NC1 | 0.033 | 7.481486 | CSCC[C@H](NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@@H]([NH3+])CC1=NC=NC1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O | 0.625334 |
ASICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIR | CCOc1ccccc1c1ccc(cc1)c1nc2ccncc2c(c1C#N)O | 0.012 | 7.920819 | CCOc1ccccc1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1 | 0.906981 |
ARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAGIPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKWNGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIILQEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWV | N=C1NC(=O)C2=CC(=N[C@H]2N1)CCCCc1csc(c1)C(=O)N[C@H](C(=O)O)CCC(=O)O | 0.007 | 8.154902 | N=C1NC(=O)C2=CC(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)=N[C@H]2N1 | 1.057047 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGV | COc1cc(cc(c1OC)OC)C(=O)c1cccc(n1)c1ccc(c(c1)O)C | 2.66 | 5.575119 | COc1cc(C(=O)c2cccc(-c3ccc(C)c(O)c3)n2)cc(OC)c1OC | -0.596798 |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT | Clc1ccc(cc1S(=O)(=O)NC1CCCC1)c1csc(=O)[nH]1 | 0.25 | 6.60206 | O=c1[nH]c(-c2ccc(Cl)c(S(=O)(=O)NC3CCCC3)c2)cs1 | 0.061553 |
STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMS | C[N@H+]1CCc2c(C1)cccc2/N=C/1\C=NN(C(=O)[C@H]1Cl)C | 2 | 5.69897 | CN1N=C/C(=N\c2cccc3c2CC[N@H+](C)C3)[C@H](Cl)C1=O | -0.517399 |
KFQYKEDHPFEYRKKEGEKIRKKYPDRVPVIVEKAPKARVPDLDKRKYLVPSDLTVGQFYFLIRKRIHLRPEDALFFFVNNTIPPTSATMGQLYEDNHEEDYFLYVAYSDESVYGK | OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CC1=CN=C2[C@@H]1C=CC=C2)CCC(=O)O)CC(=O)N)CC(C)C | 1.9 | 5.721246 | CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | -0.503118 |
EIQLVQSGPEVQKPGETVRISCKASGYTFTTAGMQWVQKMPGKSLKWIGWINTRSGVPKYAEDFKGRFAFSLETSASIAYLHINNLKNEDTATYFCAREGPGFVYWGQGTLVTVSAAKTTPPSVYPLAPMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR | O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCC(=O)N)Cc1ccc(cc1)O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C | 0.0175 | 7.756962 | CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)O | 0.801936 |
ALSLTADQMVSALLDAEPPILYSEYDPTRPFSMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMVPSYDLLLEMLD | CC(C[N@@H+]1CCc2c([C@H]1c1ccc(cc1)/C=C/C(=O)O)ccc(c2)O)C | 0.026 | 7.585027 | CC(C)C[N@@H+]1CCc2cc(O)ccc2[C@H]1c1ccc(/C=C/C(=O)O)cc1 | 0.691712 |
MRVTVSIIKADVGGFPGHAHVHPKMLEYAAAKLKEAQKRGVIIDYFVYNVGDDISLLMTHTKGEDNKDIHGLAWETFKEVTDQIAKRFKLYGAGQDLLKDAFSGNIRGMGPQVAEMEFEERPSEPIIAFAADKTEPGAFNLPLYKMFADPFTTAGLVIDPSMHEGFIFEVLDVVEHKVYLLKTPEDAYSLLGLIGTTGRYIIRKVFRRADGAPAAANSVERLSLIAGRYVGKDDPVLLVRAQSGLPAVGEVLEAFAHPHLVHGWMRGSHAGPLMPARFISVDPERRIAIGPKMTRFDGPPKVGALGFQLHEGYLEGGVDLFDDPAFDYVRQTAAQIADYIRRMGPFQPHRLPPEEMEYTALPKILAKVKPYPADQYEKDRKKYIEAVVK | O/C=C/COP(=O)(O)O | 25 | 4.60206 | O=P(O)(O)OC/C=C/O | -1.220605 |
TRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP | CC#CCn1c(nc2c1c(=O)n(Cc1nc(C)c3c(n1)cccc3)c1n2ccn1)N1CCC[C@H](C1)[NH3+] | 0.00042 | 9.376751 | CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c1nccn21 | 1.840349 |
MELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGL | OCCONC(=O)c1cc(n(c1Nc1ccc(cc1F)I)C)C(=O)C | 0.018 | 7.744728 | CC(=O)c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C | 0.794093 |
GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE | O=C(Nc1scc(n1)c1ccccn1)COc1cccc(c1)F | 50 | 4.30103 | O=C(COc1cccc(F)c1)Nc1nc(-c2ccccn2)cs1 | -1.413589 |
LQSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGHFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVKFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAERE | O=C(c1ccc2c(c1)cccc2)/N=N\Cc1cc(Br)c(c(c1O)Br)O | 1.42 | 5.847712 | O=C(/N=N\Cc1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1 | -0.422044 |
VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD | OC(=O)CC[N@H+](CCCOc1ccc(cc1)Cc1ccccc1)C | 0.0025 | 8.60206 | C[N@@H+](CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)O | 1.343711 |
MDMTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHFDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIKTEQSGSVLLTIDASYTKENFEDEVPFAGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI | O=C1OCC[C@@H]1[NH3+] | 1,100 | 2.958607 | [NH3+][C@H]1CCOC1=O | -2.274188 |
NLRSLLVNPEGPTLMRLNSVQSSERPLFLVHPIEGSTTVFHSLASRLSIPTYGLQCTRAAPLDSIHSLAAYYIDCIRQVQPEGPYRVAGYSYGACVAFEMCSQLQAQQSPAPTHNSLFLFDGSPTYVLAYTGSYRAKLTPGCEAEAETEAICFFVQQFTDMEHNRVLEALLPLKGLEERVAAAVDLIIKSHQGLDRQELSFAARSFYYKLRAAEQYTPKAKYHGNVMLLRAAAGADYNLSQVCDGKVSVHVIEGDHATLLEGSGLESIISIIHSS | CCCCCCCC/C=C\C/C=C\CCCCCP(OC)O | 6.36 | 5.196543 | CCCCCCCC/C=C\C/C=C\CCCCCP(O)OC | -0.839494 |
DSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM | N=Cc1nc(CCC[NH+]2CCCCC2)cc(n1)C1CCCCCC1 | 0.1 | 7 | N=Cc1nc(CCC[NH+]2CCCCC2)cc(C2CCCCCC2)n1 | 0.316664 |
SNAMLLYTKKDDIYSDIVRMILLIKGANAKIVDVSKEENSKHLEELNIITPNGNIPTLSTDDFAVYRLSVIIEAIEDLYPFPPMFPVFPKQRANARILLEYVNKTFLQNIIKLQSPDLDEKQANEIKMLMQRDIISTYKKIVSEREVNAESNPDAQNINVLTLIITFVFYYFIKLKISIPTKDKNIIKEIKELLSEPNFIKTI | O[C@@H]1[C@H](O[P@@](=O)(OP(=O)(O)O)O)[C@H](O[C@H]1n1cnc2c1[nH]c(=N)[nH]c2=O)CO[P@](=O)(OP(=O)(O)O)O | 12 | 4.920819 | N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O[P@](=O)(O)OP(=O)(O)O)[C@H]3O)c2[nH]1 | -1.016255 |
PEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDTRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGY | Fc1ccc(cc1)c1[nH]nc2c1CN(CC2)c1ccccn1 | 0.089 | 7.05061 | Fc1ccc(-c2[nH]nc3c2CN(c2ccccn2)CC3)cc1 | 0.349109 |
TTGLVYDTLMLKHQCTCGSSSSHPEHAGRIQSIWSRLQETGLRGKCECIRGRKATLEELQTVHSEAHTLLYGTNPANRQKLDSKKLLGSLASVFVRLPCGGVGVDSDTIWNEVHSAGAARLAVGCVVELVFKVATGELKNGFAVVRPPGHHAEESTPMGFCYFNSVAVAAKLLQQRLSVSKILIVDWDVHHGNGTQQAFYSDPSVLYMSLHRYDDGNFFPGSGAPDEVGTGPGVGFNVNMAFTGGLDPPMGDAEYLAAFRTVVMPIASEFAPDVVLVSSGFDAVEGHPTPLGGYNLSARCFGYLTKQLMGLAGGRIVLALEGGHDLTAICDASEACVSALLGNELDPLPEKVLQQRPNANAVRSMEKVMEIHSKYWRCLQ | ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccc(cc1)c1cnco1)c1ccccc1 | 0.02 | 7.69897 | O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnco2)cc1 | 0.764759 |
EVQLVESGGGLVQPGGSLRLSCAASGFIFSSDWMNWVRQAPGKGLEWVANINQDGSEKYYVDSVKGRFTISRDNAQNSLYLQMNSLRAEDTAVYYCAKELGPWGQGTLVTVSSASTKGPSVFPLAPSALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP | O=C(c1ccccc1)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)O)[N@H+]2C | 0.02 | 7.69897 | C[N@H+]1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2 | 0.764759 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | N=C1N[C@@H](C[C@H](S1)c1c(C)noc1C)c1cc(c(cc1F)F)c1cncnc1 | 0.07 | 7.154902 | Cc1noc(C)c1[C@@H]1C[C@@H](c2cc(-c3cncnc3)c(F)cc2F)NC(=N)S1 | 0.415968 |
FLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHSR | Clc1ccc(cc1)[C@](c1cncn1C)(c1ccc2c(c1)c(cc(=O)n2C)c1cccc(c1)Cl)[NH3+] | 0.00065 | 9.187087 | Cn1cncc1[C@@]([NH3+])(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C | 1.718759 |
APTAPSIDMYGSNNLQFSKIELAMETTSGYNDMVKYHELAKIKVKFNQWSGTSGDTYNVYFDGVKVATGAITGSQTTASFEYGQGGLYQMEIEACDATGCSKSAPVEITIADTDGSHLKPLTMNVDPNNKSYNTDPSIVMGTYFVEWGIYGRDYTVDNMPVDNLTHILYGFIPICGPNESVKSVGGNSFNALQTACRGVNDYEVVIHDPWAAYQKSFPQAGHEYSTPIKGNYAMLMALKQRNPDLKIIPSIGGWTLSDPFYDFVDKKNRDTFVASVKKFLKTWKFYDGVDIDWEFPGGGGAAADKGDPVNDGPAYIALMRELRVMLDELEAETGRTYELTSAIGVGYDKIEDVDYADAVQYMDYIFAMTYDFYGGWNNVPGHQTALYCGSFMRPGQCDGGGVDENGEPYKGPAYTADNGIQLLLAQGVPANKLVLGTAMYGRGWEGVTPDTLTDPNDPMTGTATGKLKGSTAQGVWEDGVIDYKGIKSFMLGANNTGINGFEYGYDAQAEAPWVWNRSTGELITFDDHRSVLAKGNYAKSLGLAGLFSWEIDADNGDILNAMHEGMAGGVVTPPN | S=C=Nc1ccc2c(c1)cc(o2)C1=NCCN1 | 1 | 6 | S=C=Nc1ccc2oc(C3=NCCN3)cc2c1 | -0.324415 |
SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCP | CCCCCN(C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)C)CCC(=O)O)CCCCC | 0.4 | 6.39794 | CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O | -0.069304 |
RKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEGLIFAKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | 20 | 4.69897 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | -1.158478 |
MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)n2nnc(c2)c2cccc(c2)F)O)[C@@H]([C@H]([C@H]1O)O/C=C/1\Cc2c(OC1=O)ccc(c2F)F)O | 0.027 | 7.568636 | O=C1Oc2ccc(F)c(F)c2C/C1=C\O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@@H]1O | 0.681205 |
PKPFEVHESGAYLHGTKAELKVGDRLVPGRESNFEAGRIMNHIYITQTLDAAVWGAELAAGEGRGRIFIVEPEGAIEDDPNVTDKKLPGNPTRSYRTREPVWIVGELTDWVGHPPEQLAAMRQGLEELRRKGLAVIYD | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CC[N@H+](CC4)C)c(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C | 1,070 | 2.970616 | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | -2.266489 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | O=C[C@@H]([C@@H]1[C@@H](O)C[C@]2([C@@]1(C)[C@@H](O)C[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H]([C@@]2(C)C(=O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)OC(=O)C)CO)CC(=O)C=C(C)C | 0.97 | 6.013228 | CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@H](O)[C@@]4(C)[C@H]([C@H](C=O)CC(=O)C=C(C)C)[C@@H](O)C[C@]4(CO)C3=CC[C@H]2[C@]1(C)C(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O | -0.315935 |
SKPQPIAAANWKSGSPDSLSELIDLFNSTSINHDVQCVVASTFVHLAMTKERLSHPKFVIAAQNAGNADALASLKDFGVNWIVLGHSERRWYYGETNEIVADKVAAAVASGFMVIACIGETLQERESGRTAVVVLTQIAAIAKKLKKADWAKVVIAYEPVWAIGTGKVATPQQAQEAHALIRSWVSSKIGADVAGELRILYGGSVNGKNARTLYQQRDVNGFLVGGASLKPEFVDIIKATQ | OC(=O)COP(=O)(O)O | 52 | 4.283997 | O=C(O)COP(=O)(O)O | -1.424508 |
IPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDNREWYQSTIPQ | COc1ccc(cc1OC1CCCC1)[C@H]1CNC(=O)C1 | 0.55 | 6.259637 | COc1ccc([C@H]2CNC(=O)C2)cc1OC1CCCC1 | -0.157967 |
QTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL | OB(CNC(=O)/C(=N\OC(C(=O)O)(C)C)/c1csc(n1)N)O | 0.015 | 7.823909 | CC(C)(O/N=C(\C(=O)NCB(O)O)c1csc(N)n1)C(=O)O | 0.844854 |
KFNVRLLTEIAFMAALAFIISLIPNTVYGWIIVEIACIPILLLSLRRGLTAGLVGGLIWGILSMITGHAYILSLSQAFLEYLVAPVSLGIAGLFRQKTAPLKLAPVLLGTFVAVLLKYFFHFIAGIIFWSQYAWKGWGAVAYSLAVNGISGILTAIAAFVILIIFVKKFPKLFIHSNY | OCc1scc(c1C)Cc1cnc(nc1N)C | 0.00521 | 8.283162 | Cc1ncc(Cc2csc(CO)c2C)c(N)n1 | 1.139272 |
PMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKE | O=C([C@@H]1C=NN=C1c1cc(Cl)c(cc1O)O)NCc1ccc(cc1)S(=O)(=O)N | 0.461 | 6.336299 | NS(=O)(=O)c1ccc(CNC(=O)[C@@H]2C=NN=C2c2cc(Cl)c(O)cc2O)cc1 | -0.108821 |
REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETHWTVWITRFYIIGLFLFLTFLVFLAERRRNHESAGT | C[NH2+][C@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl | 19.700001 | 4.705534 | C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 | -1.15427 |
PASRDRKYLARLKLPPLSKCEALRESLDLGFEGMCLEQPIGKRLFQQFLRTHEQHGPALQLWKDIEDYDTADDALRPQKAQALRAAYLEPQAQLFCSFLDAETVARARAGAGDGLFQPLLRAVLAHLGQAPFQEFLDSLYFLRFLQWKWLEAQPMGEDWFLDFRVLGRGGFGEVFACQMKATGKLYACKKLNKKRLKKRKGYQGAMVEKKILAKVHSRFIVSLAYAFETKTDLCLVMTIMNGGDIRYHIYNVDEDNPGFQEPRAIFYTAQIVSGLEHLHQRNIIYRDLKPENVLLDDDGNVRISDLGLAVELKAGQTKTKGYAGTPGFMAPELLLGEEYDFSVDYFALGVTLYEMIAARGPFRARGEKVENKELKQRVLEQAVTYPDKFSPASKDFCEALLQKDPEKRLGFRDGSCDGLRTHPLFRDISWRQLEAGMLTPPFVPDSRTVYAKNIKGVAFEKADTEFFQEFASGTCPIPWQEEMIETGVFGDLNVWRP | CC(c1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)O)N)C | 63.099998 | 4.199971 | CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1 | -1.478376 |
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE | CN1CC=Cc2c1cc([nH]c2=O)c1ccc(cc1)C | 0.097 | 7.013228 | Cc1ccc(-c2cc3c(c(=O)[nH]2)C=CCN3C)cc1 | 0.325144 |
MELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRLG | N#C[C@H]1CC(=O)NC(=O)N1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O | 200 | 3.69897 | N#C[C@H]1CC(=O)NC(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.799557 |
MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV | N#Cc1ccc(cc1)Nc1ncnc(n1)Nc1c(C)cc(cc1C)C | 0.009 | 8.045757 | Cc1cc(C)c(Nc2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1 | 0.987077 |
SDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV | Clc1ccc2c(c1)CC[C@@]12COc2c(N(C1)CC1CCC1)cc(cc2)C(=O)O | 0.04 | 7.39794 | O=C(O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCc3cc(Cl)ccc31)CO2 | 0.571775 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHDEFRTAAVEGPFVDCG | O=C(Cn1c(ccc1c1ccccc1)c1ccccc1)NC(=N)N | 3.7 | 5.431798 | N=C(N)NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1 | -0.688677 |
NLDRSNDKVYENVTGLVKAVIEMSSKIQPAPPEEYVPMVKEVGLALRTLLATVDETIPLLPASTHREIEMAQKLLNSDLGELINKMKLAQQYVMTSLQQEYKKQMLTAAHALAVDAKNLLDVIDQARLKMLGQT | 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)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(=O)N)CC(C)C)CCC(=O)O)CC(C)C)CC(C)C)CC(C)C)CCCNC(=N)N)CC(=O)O)CC(C)C)CCC(=O)O)NC(=O)[C@H](CC(C)C)[NH3+] | 4 | 5.39794 | CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O | -0.710383 |
SVRVLVDMDGVLADFEAGLLRGFRRRFPEEPHVPLEQRRGFLAREQYRALRPDLADKVASVYEAPGFFLDLEPIPGALDAVREMNDLPDTQVFICTSPLLKYHHCVGEKYRWVEQHLGPQFVERIILTRDKTVVLGDLLIDDKDTVRGQEETPSWEHILFTHNRHLVLPPTRRRLLSWSDNWREILDSKR | O=c1[nH]c(=O)n(cc1/C=C/CP(=O)(O)O)[C@@H]1O[C@H]2[C@@H](C1)O[C@](OC2)(c1ccccc1)P(=O)(O)O | 0.072 | 7.142667 | 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/CP(=O)(O)O | 0.408125 |
MNIPRFGVKTDQEELLAQELENLNKWGLNIFCVSDYAGGRSLTCIMYMIFQERDLLKKFRIPVDTMVTYMLTLEDHYHADVAYHNSLHAADVLQSTHVLLATPALDAVFTDLEILAALFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEDNCDIFQNLSKRQRQSLRKMVIDMVLATDMSKHMTLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLRNMVHCADLSNPTKPLELYRQWTDRIMAEFFQQGDRERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVHPDAQEILDTLEDNRDWYYSAI | CC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C | 72 | 4.142667 | CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | -1.515112 |
PTFYRQELNKTIWEVPERYQNLSPVGSSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLTRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP | O=C1c2ccc(cc2CCc2c1cc(cc2)C(=O)NCC[NH+]1CCOCC1)Nc1ccc(c(c1)NC(=O)c1ccccc1)F | 0.00646 | 8.189768 | O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2 | 1.079399 |
QPSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVTKWDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPEVDPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAAVIGLQLGARAGVMTPVSAQSSGSEAIAHAWRQIVMGDADVAVCGGVEGPIEALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEEHAKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSPADIDHVNAHGTATPIGDAAEANAIRVAGCDQAAVYAPKSALGHSIGAVGALESVLTVLTLRDGVIPPTLNYETPDPEIDLDVVAGEPRYGDYRYAVNNSFGFGGHNVALAFGRY | C=C/C(=C/[C@@]1(C)SC(=O)C(=C1O)CC)/C | 357 | 3.447332 | C=C/C(C)=C/[C@@]1(C)SC(=O)C(CC)=C1O | -1.960877 |
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLLVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPQKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNQQVDKLVSAGIRK | CSC[C@H]1C(=S)Nc2c(N1C(=O)OC(C)C)cc(cc2)OC | 0.6 | 6.221849 | COc1ccc2c(c1)N(C(=O)OC(C)C)[C@@H](CSC)C(=S)N2 | -0.182192 |
SIVIASAARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVNEVILGQVLPAGEGQNPARQAAMKAGVPQEATAWGMNQLCGSGLRAVALGMQQIATGDASIIVAGGMESMSMAPHCAHLRGGVKMGDFKMIDTMIKDGLTDAFYGYHMGTTAENVAKQWQLSRDEQDAFAVASQNKAEAAQKDGRFKDEIVPFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGTVTAGNASGLNDGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKALERAGWKIGDLDLVEANEAFAAQACAVNKDLGWDPSIVNVNGGAIAIGAPIGASGARILNTLLFEMKRRGARKGLATLIGGGMGVAMCIESL | SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O | 64 | 4.19382 | CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS | -1.482319 |
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSG | C[NH+](CCOc1ccc(cc1)c1sc(c(c1)C(=O)N)NC(=O)N)C | 0.15 | 6.823909 | C[NH+](C)CCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1 | 0.203776 |
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVASIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | FC(Oc1ccc(cc1)[C@]1(COC(=N)N1)[C@@H]1C[C@H]1C(=O)c1cncc(c1)Cl)F | 0.087 | 7.060481 | N=C1N[C@](c2ccc(OC(F)F)cc2)([C@@H]2C[C@H]2C(=O)c2cncc(Cl)c2)CO1 | 0.355437 |
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 | 0.54 | 6.267606 | 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 | -0.152858 |
EVQLVQSGSELKKPGASVKVSCKTSGYTFTTYAMNWVRQAPGQGLEWMGWINTNTGNPTYAPGFTGRFVFSFDTSVSTAYLQISSLKAEDTAVYYCARVYSYGVPFDYWGQGTLVTVSSASTKGPSVFPLAPGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP | NC(=O)C[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)C)CC(=O)N)CC(=O)N)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CC(=O)N)CC(=O)N)C)CC(=O)N | 0.00221 | 8.655608 | C[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O | 1.378039 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK | Clc1nc(N)nc(c1)c1cc(OCC[NH+]2CCOCC2)c(cc1Cl)Cl | 0.0048 | 8.318759 | Nc1nc(Cl)cc(-c2cc(OCC[NH+]3CCOCC3)c(Cl)cc2Cl)n1 | 1.162092 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF | CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C | 0.000026 | 10.59176 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 | 2.619265 |
PEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVRYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL | CCC(Nc1cc(ccc1N1C(=O)CC[C@]1(CO)C[NH3+])C(=O)O)CC | 26 | 4.585027 | CCC(CC)Nc1cc(C(=O)O)ccc1N1C(=O)CC[C@@]1(C[NH3+])CO | -1.231524 |
Subsets and Splits