id int64 553 295M | buildingblock1_smiles stringclasses 271
values | buildingblock2_smiles stringclasses 693
values | buildingblock3_smiles stringclasses 866
values | molecule_smiles stringlengths 44 121 | protein_name stringclasses 3
values | binds int64 0 1 |
|---|---|---|---|---|---|---|
7,662,678 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)c1nnc(CN)s1.Cl | Cl.Cl.NCC1CCN(C(N)=O)C1 | C=CCC[C@@H](Nc1nc(NCc2nnc(C(C)(C)C)s2)nc(NCC2CCN(C(N)=O)C2)n1)C(=O)N[Dy] | BRD4 | 0 |
6,574,624 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)c1ocnc1CN.Cl | C=CCOCCN | C=CCOCCNc1nc(NCc2ncoc2C(C)(C)C)nc(NC(CC=C)C(=O)N[Dy])n1 | HSA | 0 |
168,856,197 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Cl.NCc1cscc1C(F)(F)F | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCc3cscc3C(F)(F)F)nc(Nc3ncco3)n2)c1 | BRD4 | 0 |
46,694,007 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Nc1cnc(Cl)cc1Cl | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)nc(Nc2cnc(Cl)cc2Cl)n1 | BRD4 | 0 |
118,958,650 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | CN(CC(F)(F)F)C(=O)CN.Cl | COC1(CNc2nc(NCC(=O)N(C)CC(F)(F)F)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)CCC1 | HSA | 0 |
288,829,217 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | CC(CCN)S(C)=O | CCOCCCNc1nc(NCCC(C)S(C)=O)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
152,021,118 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | CCOC(=O)c1cnc(N)cn1 | CCOC(=O)c1cnc(Nc2nc(NCCC3CCCC3(F)F)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
188,005,030 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCCNC(=O)c3ccn[nH]3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)[nH]c1=O | HSA | 0 |
17,548,900 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOCCCN | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | CCOCCCNc1nc(NC[C@H]2CC(=O)N(C)[C@@H]2c2cnn(C)c2C)nc(NC(CC(C)C)C(=O)N[Dy])n1 | HSA | 0 |
268,878,407 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | CC1CN(c2cc(CN)ccn2)CCO1 | CC1CN(c2cc(CNc3nc(Nc4cc(F)cc(F)c4[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4)n3)ccn2)CCO1 | sEH | 0 |
95,489,683 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | NCC(c1cccc(F)c1)N1CCOCC1 | N#Cc1ccc(Nc2nc(NCC(c3cccc(F)c3)N3CCOCC3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)cc1C(F)(F)F | HSA | 0 |
144,677,540 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(N[Dy])c1nc(Cl)c(Cl)c(Nc2nc(NCc3nccn3-c3ccccc3)nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])n2)c1Cl | sEH | 0 |
57,436,580 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCC[C@@H]1COC[C@H]1O | Cc1cnc(N)s1 | Cc1ccc(C[C@H](Nc2nc(NCC[C@@H]3COC[C@H]3O)nc(Nc3ncc(C)s3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
181,771,934 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(Nc2ccc(F)nc2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1 | sEH | 0 |
277,913,920 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | Nc1nccc2cccnc12 | CCN1C(=O)C[C@H](CNc2nc(Nc3ccc(CC(=O)N[Dy])cc3)nc(Nc3nccc4cccnc34)n2)[C@H]1c1ccncc1 | HSA | 0 |
77,011,196 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | NCCCc1cc(=O)[nH][nH]1 | O=C(N[Dy])C1(Nc2nc(NCCCc3cc(=O)[nH][nH]3)nc(NCC3(OCCO)CCC3)n2)CCC1 | sEH | 0 |
31,612,395 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | CC(=O)Nc1cccc(N)n1 | Cl.Cl.NCCN1CCS(=O)CC1 | COc1cc(Nc2nc(NCCN3CCS(=O)CC3)nc(Nc3cccc(NC(C)=O)n3)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
172,489,599 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | NCc1nc(-c2ccsc2)no1 | Cc1cc(Cl)nnc1Nc1nc(NCc2nc(-c3ccsc3)no2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
204,836,633 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | NCc1ccc(NC(=O)c2ccco2)cc1 | C=CCNC(=O)CNc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(Nc2ccc([N+](=O)[O-])cc2C(=O)N[Dy])n1 | sEH | 0 |
152,124,602 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | CN(C)C(=O)C1CCC(CN)O1.Cl | CN(C)C(=O)C1CCC(CNc2nc(NCC(c3cncn3C)N3CCCC3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)O1 | sEH | 0 |
83,064,065 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | COc1c(N)ncnc1Cl | COc1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncnc(Cl)c3OC)n2)cc1[N+](=O)[O-] | sEH | 0 |
129,238,537 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | Nc1ccnc(Cl)c1 | Cn1cc(C2(CNc3nc(Nc4ccnc(Cl)c4)nc(N[C@H]4C=C[C@@H](C(=O)N[Dy])C4)n3)CCCO2)cn1 | HSA | 0 |
96,214,830 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | NCc1ccc(F)nc1 | Cc1cc(C)c(Nc2nc(NCc3ccc(F)nc3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | BRD4 | 0 |
171,847,888 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Cl.Cl.NCC1(c2ccncc2)CC1 | O=C(N[Dy])c1cnc(Cl)cc1Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(NCC2(c3ccncc3)CC2)n1 | HSA | 0 |
95,939,977 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Nc1nc2cccc(Br)n2n1 | CC1(C)CCOC1CCNc1nc(Nc2nc3cccc(Br)n3n2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | HSA | 0 |
125,040,232 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Cl.NCc1cnoc1C1CC1 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(NCc2cnoc2C2CC2)nc(Nc2cc(Br)ccc2CO)n1 | HSA | 0 |
85,491,346 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | COc1cccc(N)n1 | COc1cccc(Nc2nc(NCc3nccc4[nH]ccc34)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)n1 | HSA | 0 |
113,848,493 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | Nc1cc(F)cc(F)c1 | O=C(N[Dy])[C@@H](Nc1nc(NCC(F)(F)CC2CC2)nc(Nc2cc(F)cc(F)c2)n1)C1CCCCC1 | sEH | 0 |
139,353,310 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1ncccc1F | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(Nc2ncccc2F)nc(Nc2cccc3cnccc23)n1 | HSA | 0 |
287,241,983 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Nc1nc(-c2ccccc2Cl)cs1 | N#Cc1ccc(Nc2nc(Nc3nc(-c4ccccc4Cl)cs3)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | sEH | 0 |
53,519,925 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | CN(C)C(=O)C1CCC(CN)O1.Cl | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2CCC(C(=O)N(C)C)O2)nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)n1 | BRD4 | 0 |
136,501,211 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | NCc1ccc(F)nc1 | CSCc1nnc(CNc2nc(NCc3ccc(F)nc3)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)[nH]1 | sEH | 0 |
157,862,951 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(Nc2cccc(N3CCCC3)c2)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | sEH | 0 |
287,711,461 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | N#CC1=C(N)CCC1 | CCC#CCNc1nc(NC2=C(C#N)CCC2)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
294,966,418 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cc(F)cc(F)c1 | Nc1nc2ccc(Cl)cc2o1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cc(F)cc(F)c2)nc(Nc2nc3ccc(Cl)cc3o2)n1)C(=O)N[Dy] | HSA | 0 |
33,013,709 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cc1c(CN)oc2ccc(F)cc12.Cl | C=CCOCCCN | C=CCOCCCNc1nc(NCc2oc3ccc(F)cc3c2C)nc(Nc2cc(OC)c(OC)cc2C(=O)N[Dy])n1 | sEH | 0 |
133,566,661 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCc1cnns1 | O=C(N[Dy])c1cc(Br)c(Nc2nc(NCc3cnns3)nc(NCc3cnc4n3CCOC4)n2)c(Br)c1 | HSA | 0 |
150,114,793 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(Nc3cc(Cl)nc(Cl)n3)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)c(C)s1 | HSA | 0 |
77,148,033 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | Cc1cnc(Cl)nc1N | Cc1cnc(Cl)nc1Nc1nc(Nc2ccc(-c3ncc[nH]3)cc2)nc(NC2(C(=O)N[Dy])CCC2)n1 | BRD4 | 0 |
64,693,695 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1ccnc(Cl)c1N | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(Nc3c(C)ccnc3Cl)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 0 |
184,339,516 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Cc1ccc(C#N)cc1N | COC1(OC)CC(CNc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3cc(C#N)ccc3C)n2)C1 | HSA | 0 |
277,092,223 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | N#Cc1c[nH]nc1N | Cc1cc(Nc2nc(Nc3n[nH]cc3C#N)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)ccn1 | HSA | 0 |
144,285,558 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cl.NCc1cc(F)c(Cl)cc1F | O=C(N[Dy])c1nc(Cl)c(Cl)c(Nc2nc(NCCc3nc4c(s3)COCC4)nc(NCc3cc(F)c(Cl)cc3F)n2)c1Cl | BRD4 | 0 |
93,843,791 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | Nc1ccc(F)cc1CO | CN1CCN(CCNc2nc(Nc3ccc(F)cc3CO)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)CC1 | sEH | 0 |
159,511,139 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Cl.NCC(F)(F)C(N)=O | Cc1sc(C)c(CNc2nc(NCC(F)(F)C(N)=O)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)c1Br | sEH | 0 |
34,666,146 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(Cl)c(C(F)(F)F)c1 | NCC(c1cccs1)N1CCOCC1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCC(c3cccs3)N3CCOCC3)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)c1 | BRD4 | 0 |
253,203,894 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Nc1noc2ccc(F)cc12 | Cc1nnc(CCCNc2nc(Nc3noc4ccc(F)cc34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)s1 | BRD4 | 0 |
101,784,701 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cl.NCCNC(=O)c1ccn[nH]1 | O=C(NCCNc1nc(NCC2CCN(CC(F)F)CC2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1)c1ccn[nH]1 | sEH | 0 |
94,527,480 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c(F)cccc1F | Nc1cccc(OCc2ccccc2)c1 | O=C(N[Dy])[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(Nc2cccc(OCc3ccccc3)c2)nc(Nc2c(F)cccc2F)n1 | BRD4 | 0 |
291,012,515 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | CCON(C)C(=O)CNc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
175,777,145 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | Cn1nnc(N)n1 | Cc1cc(Nc2nc(Nc3nnn(C)n3)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)n(C(C)C)n1 | sEH | 0 |
184,216,025 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | NCC1CC2(CC2)CO1 | CCC(CNc1nc(NCC2CC3(CC3)CO2)nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)n1)Oc1ccccc1C | sEH | 0 |
241,670,476 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Nc1ccc(Cl)cc1F | O=C(COC[C@H]1CCCN1c1nc(Nc2ccc(Cl)nc2)nc(Nc2ccc(Cl)cc2F)n1)N[Dy] | HSA | 0 |
135,185,618 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | Nc1nccc(=O)[nH]1 | CCC1COCCN1CCNc1nc(Nc2nccc(=O)[nH]2)nc(Nc2c(Br)cccc2C(=O)N[Dy])n1 | sEH | 0 |
216,083,699 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(Nc4ccc(O)c(C)c4)nc(Nc4ccccc4C(=O)c4ccccc4C(=O)N[Dy])n3)on2)c1 | sEH | 0 |
81,066,539 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Nc1nc2cccc(Br)n2n1 | Cc1nnc(CCCNc2nc(Nc3nc4cccc(Br)n4n3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)s1 | sEH | 0 |
53,213,855 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Nc1cc[nH]n1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(F)nc2)nc(Nc2cc[nH]n2)n1 | sEH | 0 |
110,283,910 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCc4cc5c(cc4OC)OCO5)nc(N[C@@H]4CC[C@H](C(=O)N[Dy])C4)n3)sc2c1 | HSA | 0 |
114,872,897 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cn1cncc1C(CN)N1CCCC1 | Cn1cncc1C(CNc1nc(NCCn2cnc3ccsc3c2=O)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1)N1CCCC1 | sEH | 0 |
216,840,909 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(Nc3cccnc3C(=O)N[Dy])n2)C(C)O1 | BRD4 | 0 |
247,248,366 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1ccc([N+](=O)[O-])cn1 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2ccc([N+](=O)[O-])cn2)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1)N[Dy] | BRD4 | 0 |
220,232,836 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Nc1nc2ccccc2o1 | CN1CCN(Cc2ccc(Nc3nc(Nc4cncc(C(=O)N[Dy])n4)nc(Nc4nc5ccccc5o4)n3)cc2C(F)(F)F)CC1 | HSA | 0 |
23,556,510 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | NCc1c(Br)cncc1Br | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCc2c(Br)cncc2Br)nc(Nc2ccc(O)cc2Cl)n1 | BRD4 | 0 |
37,220,662 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COC(=O)c1cc(N)ccc1F | COC(=O)c1cnc(N)cn1 | COC(=O)c1cnc(Nc2nc(Nc3ccc(F)c(C(=O)OC)c3)nc(N[C@H](C(=O)N[Dy])c3ccc(OC)cc3)n2)cn1 | HSA | 0 |
250,392,776 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | NCC1CSCCN1Cc1ccccc1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCC2CSCCN2Cc2ccccc2)nc(Nc2ccc(F)c(Cl)c2)n1)N[Dy] | sEH | 0 |
52,748,674 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(Nc3sc(C)c(C)c3C#N)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)CC1 | HSA | 0 |
278,857,314 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1nc(Cl)ccc1Cl | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(Nc3ccc(CC(=O)N[Dy])cc3)nc(Nc3nc(Cl)ccc3Cl)n2)c(C)c1Cl | BRD4 | 0 |
2,440,708 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(CN)cc1C#N.Cl | Cc1cccc2sc(N)nc12 | C#CC[C@@](C)(Nc1nc(NCc2ccc(OC)c(C#N)c2)nc(Nc2nc3c(C)cccc3s2)n1)C(=O)N[Dy] | HSA | 0 |
103,705,808 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Cl.Cl.NCc1nccn1-c1ccccc1 | COC(CNc1nc(NCc2nccn2-c2ccccc2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1)C1CCOC1 | sEH | 0 |
274,662,433 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CCOC(CN)CN(C)C | Nc1ccc2ncccc2c1 | CCOC(CNc1nc(Nc2ccc3ncccc3c2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1)CN(C)C | HSA | 0 |
212,941,040 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCc3cc(Br)cc4cccnc34)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)[nH]1 | sEH | 0 |
89,039,235 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | NCCN1CCC2(C1)OCCO2 | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(NCCN2CCC3(C2)OCCO3)nc(NCc2c[nH]c3ccccc23)n1 | BRD4 | 0 |
129,330,625 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(NCCN2CCC3(C2)OCCO3)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | HSA | 0 |
53,741,972 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cc1cc(F)ncc1CN | Nc1cccc2[nH]ccc12 | Cc1cc(F)ncc1CNc1nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)nc(Nc2cccc3[nH]ccc23)n1 | sEH | 0 |
46,599,913 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | HSA | 0 |
146,483,462 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCc2ccc3ccccc3n2)nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)n1 | sEH | 0 |
278,994,707 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCC(C)(O)CCN | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | CCC(C)(O)CCNc1nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
156,603,851 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCc3cccc(C(F)(F)F)n3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)n[nH]1 | sEH | 0 |
244,793,131 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCC3CCCCC(F)(F)C3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)nn1 | HSA | 0 |
23,352,194 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCCN1CCNC(=O)C1 | N#Cc1ccc(N)cc1C(F)(F)F | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCCN2CCNC(=O)C2)nc(Nc2ccc(C#N)c(C(F)(F)F)c2)n1 | sEH | 0 |
282,002,171 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Nc1cc(Cl)ncn1 | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(Nc2ccc(F)nc2)nc(Nc2cc(Cl)ncn2)n1 | sEH | 0 |
202,821,470 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Nc1cc(F)c(F)cc1Br | COC(=O)c1cc(Nc2nc(Nc3cc(F)c(F)cc3Br)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)ccc1C | sEH | 0 |
198,913,502 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCCc2cc(Br)c(Br)s2)nc(NCCS(=O)(=O)Nc2ccccc2)n1 | sEH | 0 |
87,729,949 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | NCCOc1cccnc1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCCOc2cccnc2)nc(NCC2Cc3ccccc3C2)n1 | HSA | 0 |
121,337,199 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | NCCC1CCOC1 | Cc1cccnc1NC(=O)CCNc1nc(NCCC2CCOC2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
191,821,223 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Nc1ccc([N+](=O)[O-])c(Br)c1 | CC1(C)CCOC1CCNc1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | sEH | 0 |
195,098,972 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | Cl.NCCS(=O)(=O)C1CCOCC1 | CC1=CCN(CCNc2nc(NCCS(=O)(=O)C3CCOCC3)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)CC1 | sEH | 0 |
108,749,423 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(Cl)cn3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c1 | sEH | 0 |
45,060,569 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2ccc(C)c(Br)c2)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1 | sEH | 0 |
122,903,521 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Br)c(F)n1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2ccc(Br)c(F)n2)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | HSA | 0 |
129,876,051 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Cl.NCc1nc2ccccc2c(=O)[nH]1 | COc1c(F)ccc(F)c1CNc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
156,414,758 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)c(Br)n1 | sEH | 0 |
267,566,668 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]1 | NCc1cn2cc(Cl)ccc2n1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(NCc2ccc[nH]2)n1)N[Dy] | HSA | 0 |
273,980,617 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.Cl.NCc1nnc2n1CCOCC2 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCc3nnc4n3CCOCC4)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)sc1C | HSA | 0 |
54,201,264 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | NCc1ccccc1CN1CCCC1=O | NCCc1ccncc1F | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCCc3ccncc3F)nc(NCc3ccccc3CN3CCCC3=O)n2)c1C | BRD4 | 0 |
168,863,618 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3noc4ccc(F)cc34)n2)cn1 | sEH | 0 |
134,582,576 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1OCCc2ccsc21 | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(NCc2cnc(-c3ccccc3)s2)nc(NCC2OCCc3ccsc32)n1 | sEH | 0 |
44,802,182 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | CCn1cc2cc(Nc3nc(Nc4nc5c(s4)CN(C(=O)OCc4ccccc4)CC5)nc(N4CCC[C@@]4(C)C(=O)N[Dy])n3)ccc2n1 | sEH | 0 |
124,544,705 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NCc3ccc(Oc4ccc(Cl)cc4Cl)c(C)c3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n1)OC(C)C2 | sEH | 0 |
227,047,565 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Cc1cc(N)nn1C | Cc1ncc(Nc2nc(Nc3cc(C)n(C)n3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)cc1Br | sEH | 0 |
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