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 |
|---|---|---|---|---|---|---|
82,461,569 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | Nc1cnc(Cl)cc1Cl | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCC(F)(F)CC3)nc(Nc3cnc(Cl)cc3Cl)n2)CC1 | sEH | 1 |
72,416,048 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ncc(Cl)c(Cl)n1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCc2cncc(F)c2)nc(Nc2ncc(Cl)c(Cl)n2)n1 | sEH | 1 |
81,804,551 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | COc1cc(CN)c(Br)cn1 | CCN(CCCNc1nc(NCc2cc(OC)ncc2Br)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)S(C)(=O)=O | sEH | 1 |
281,592,757 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(NCc2cncc(F)c2)nc(Nc2n[nH]c3cc(F)ccc23)n1 | HSA | 1 |
82,282,760 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Nc1nc(Cl)c2cc[nH]c2n1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCOC4(CCOCC4)C3)nc(Nc3nc(Cl)c4cc[nH]c4n3)n2)CC1 | sEH | 1 |
82,280,315 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cl.NCCc1ccno1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3ccno3)nc(NCC3CCN(c4ccc(Br)cc4)C3)n2)CC1 | sEH | 1 |
83,406,020 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | NCC(O)COc1cccc(Cl)c1Cl | O=C(NCCNc1nc(NCC(O)COc2cccc(Cl)c2Cl)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1ccc(Cl)cc1 | sEH | 1 |
17,698,446 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Nc1ccc2cc(Br)ccc2c1 | COc1ccc(Nc2nc(Nc3ccc4cc(Br)ccc4c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
147,952,284 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(Nc2nc3cc(Br)ccn3n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
81,846,296 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1cccnc1CN | Nc1nc2c(s1)COCC2 | CN(C)c1cccnc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3c(s2)COCC3)n1 | sEH | 1 |
82,434,485 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCC(O)COc2cccc(Cl)c2Cl)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
104,763,702 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Br.NCc1cccc(Br)n1 | COC(=O)c1cc(Nc2nc(NCc3cccc(Br)n3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
198,960,175 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1nccc(-c2cccnc2)n1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2nccc(-c3cccnc3)n2)n1 | HSA | 1 |
180,717,075 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | NCc1ccc(CN2CCCC2=O)cc1 | O=C1Cc2cc(Nc3nc(NCc4ccc(CN5CCCC5=O)cc4)nc(Nc4ccc(Br)c(C(=O)N[Dy])c4)n3)ccc2N1 | BRD4 | 1 |
263,100,131 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Cl.Cl.NCc1cncc(F)c1 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCC(=O)N2CCCO2)nc(NCc2cncc(F)c2)n1)N[Dy] | sEH | 1 |
166,262,847 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCc3nc4cc(F)ccc4o3)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)c1C | BRD4 | 1 |
97,146,057 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
82,462,196 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC2CC2C1 | NCc1noc2c1COCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3noc4c3COCC4)nc(NCC3CCC4CC4C3)n2)CC1 | sEH | 1 |
117,596,717 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 1 |
82,819,217 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | CC(=O)c1ccc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(F)c1 | sEH | 1 |
19,284,035 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | CC(C)(C#N)c1ccc(N)cc1 | CC(OC(C)(C)C)C(Nc1nc(NCCC2CSC2)nc(Nc2ccc(C(C)(C)C#N)cc2)n1)C(=O)N[Dy] | sEH | 1 |
190,156,591 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(NCCC3CC3)nc(Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)n2)c(Cl)c1 | HSA | 1 |
82,525,613 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)n2)CC1 | sEH | 1 |
37,573,065 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cn1cc(N)ccc1=O | NCc1nc2ccccc2s1 | COc1ccc([C@H](Nc2nc(NCc3nc4ccccc4s3)nc(Nc3ccc(=O)n(C)c3)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
92,938,946 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(C#N)c(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)s1 | sEH | 1 |
66,836,721 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(N)nn1C | Nc1nccc(=O)[nH]1 | Cc1cc(Nc2nc(Nc3nccc(=O)[nH]3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)nn1C | BRD4 | 1 |
83,546,567 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(NCC3CCC(C(F)F)CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
36,716,480 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCCC1CSC1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCCC2CSC2)nc(Nc2ccc(OC)cc2C(=O)N[Dy])n1 | sEH | 1 |
128,340,918 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc(-c2ccccc2)cn1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(Nc2ccc(-c3ccccc3)cn2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
75,061,080 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nsnc2c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc4nsnc4c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
257,163,777 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CC(CCN)S(C)=O | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCCC(C)S(C)=O)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | BRD4 | 1 |
74,739,706 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CC1(F)CCN(CCN)C1.Cl.Cl | CC1(F)CCN(CCNc2nc(NCc3cnc4n3CCOC4)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)C1 | HSA | 1 |
159,444,640 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | Nc1nnn[nH]1 | Cc1cc(O)ccc1Nc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2nnn[nH]2)n1 | HSA | 1 |
48,839,750 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(Cn2ccnc2)cc1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | Cc1cc(Br)c(Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(Nc3ccc(Cn4ccnc4)cc3)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
115,570,456 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CCC(CNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1)Oc1ccccc1C | HSA | 1 |
284,384,862 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c1 | BRD4 | 1 |
268,517,234 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCc2cncc(F)c2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1)N[Dy] | sEH | 1 |
13,331,583 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(CN)c(C)c1OC | Nc1cc(Cl)ccn1 | COc1ccc(CNc2nc(Nc3cc(Cl)ccn3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
67,211,711 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCC1CCC(C(F)F)CC1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | N#Cc1ccc(C[C@H](Nc2nc(NCC3CCC(C(F)F)CC3)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)C(=O)N[Dy])cc1 | sEH | 1 |
34,190,018 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1ccncc1N | Nc1n[nH]c2cc(Cl)ccc12 | COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cnccc3C)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)c1 | sEH | 1 |
237,181,487 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NCCC1CSC1 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | O=C(CC(Nc1nc(NCCC2CSC2)nc(NCc2cccc(-n3ccnn3)c2)n1)c1ccc(Br)cc1)N[Dy] | sEH | 1 |
208,760,624 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)c1 | sEH | 1 |
187,830,056 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Nc1nncs1 | Cc1ncc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3nncs3)n2)cc1Br | sEH | 1 |
128,424,300 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2ccc3c(c2)COC3=O)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
47,435,178 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cc1nnc(CCCN)s1.Cl | Cc1nnc(CCCNc2nc(NCCC3CCCC3(F)F)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)s1 | BRD4 | 1 |
96,197,369 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | CC(C)(CN)CCC#N | Cc1c(Br)cncc1CNc1nc(NCC(C)(C)CCC#N)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | sEH | 1 |
83,862,227 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(Nc3nccc4cccnc34)n2)CC1 | sEH | 1 |
126,073,077 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NC[C@@H]3CCC(=O)N3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
192,246,598 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(NCC(O)c3ccncc3)n2)c(O)c1 | HSA | 1 |
93,095,996 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1sncc1Br | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCc2sncc2Br)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 1 |
123,666,470 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | NC(=O)CC1COC(CNc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)C1 | sEH | 1 |
285,985,195 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCC(=O)NC2CCC2)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
127,847,304 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | N#Cc1c[nH]nc1N | Cc1cc(O)ccc1Nc1nc(Nc2n[nH]cc2C#N)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
192,729,710 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cccc(CN4CCCCC4)c3)n2)c(O)c1 | sEH | 1 |
82,964,354 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cc1nnc(CCCN)s1.Cl | CNC(=O)c1ccc(Nc2nc(NCCCc3nnc(C)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1F | sEH | 1 |
82,663,943 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | Nc1cccc(F)n1 | O=C1CCCc2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4cccc(F)n4)n3)ccc21 | sEH | 1 |
213,655,042 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1cccc(OCc2ccccc2)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cccc(OCc3ccccc3)c2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | HSA | 1 |
81,976,250 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | CC1(C)NC(=O)N(CCCN)C1=O.Cl | COc1ccc(Nc2nc(NCCCN3C(=O)NC(C)(C)C3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1[N+](=O)[O-] | sEH | 1 |
193,717,509 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cnc(Cl)cn1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cnc(Cl)cn3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(OC(F)(F)F)c1 | BRD4 | 1 |
118,679,483 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cncc(F)c3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)sc1Br | sEH | 1 |
102,916,724 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc[nH]n1 | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(NCc2cncc(F)c2)nc(Nc2cc[nH]n2)n1 | sEH | 1 |
83,346,539 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3(F)CCCCC3)nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)n2)CC1 | sEH | 1 |
65,927,870 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)c(C)s1 | sEH | 1 |
20,823,285 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOc1cc(N)ccn1 | Cl.Cl.NCc1nc2c(s1)CCC2 | CCCCC(Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2ccnc(OCC)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
55,131,867 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(NCc2cnoc2C2CC2)n1 | BRD4 | 1 |
48,051,160 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCOC(=O)c1ncccc1N | Nc1nc[nH]n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nc[nH]n2)nc(Nc2c(Br)cc(C)cc2C(=O)N[Dy])n1 | HSA | 1 |
105,861,911 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | COC(=O)c1cccc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)n1 | sEH | 1 |
82,436,003 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])C1CCC(CNc2nc(NCC(O)COc3ccccc3Br)nc(NCC(O)c3ccncc3)n2)CC1 | sEH | 1 |
51,244,566 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(C)(CN)C(=O)N1CCCC1 | Cl.Cn1cc(N)ccc1=O | Cc1cc(C)c(Nc2nc(NCC(C)(C)C(=O)N3CCCC3)nc(Nc3ccc(=O)n(C)c3)n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
82,132,970 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | CC1CCc2nc(CN)sc2C1 | Cc1cnc(Nc2nc(NCc3nc4c(s3)CC(C)CC4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
46,696,640 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ccc([N+](=O)[O-])c(Br)c2)n1 | sEH | 1 |
47,255,221 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCc2c(C)nn(-c3ccccc3C)c2C)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | HSA | 1 |
218,706,348 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(=O)N2CCCC2)c1 | NCc1nc2ccccc2s1 | O=C(N[Dy])c1cc(Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(NCc3nc4ccccc4s3)n2)ccn1 | BRD4 | 1 |
82,326,305 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCCOCC(F)F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
13,258,725 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1OC | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(C(=O)OC)c(OC)c2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
17,901,430 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC=Cc1cccnc1 | CN(C)c1cccnc1CN | CC(C)CC(Nc1nc(NCC=Cc2cccnc2)nc(NCc2ncccc2N(C)C)n1)C(=O)N[Dy] | HSA | 1 |
81,754,658 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | NCC1(CO)CC2C=CC1C2 | CC(C)Cn1cnc2c(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC4(CO)CC5C=CC4C5)n3)nc3ccccc3c21 | sEH | 1 |
143,619,964 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ccc(N2CCOCC2)c(F)c1 | O=C(N[Dy])c1sc2ncccc2c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2ccc(N3CCOCC3)c(F)c2)n1 | HSA | 1 |
59,116,623 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCCCCOc3ccccc3OC)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
245,913,572 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CC(CNc1nc(NCCc2coc3ccccc23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
87,320,169 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Cl.Cn1cc(N)ccc1=O | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
202,837,622 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cl.Cl.NCC#Cc1cccnc1 | COC(=O)c1cncc(Nc2nc(NCC#Cc3cccnc3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)c1 | sEH | 1 |
131,626,666 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(NCc3nnc4ncccn34)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)C1 | HSA | 1 |
17,970,675 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NC1CCC(=O)CC1 | Nc1nc[nH]n1 | CC(C)CC(Nc1nc(Nc2nc[nH]n2)nc(NC2CCC(=O)CC2)n1)C(=O)N[Dy] | BRD4 | 1 |
190,854,302 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Nc1ccc2c(c1)CC(=O)N2 | COC(=O)c1cncc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)c1 | sEH | 1 |
82,275,740 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | CCn1nccc1CN | CCn1nccc1CNc1nc(NCC2CCCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
187,521,369 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)CCN.Cl | Nc1nc2ccccc2o1 | CCS(=O)CCNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2nc3ccccc3o2)n1 | BRD4 | 1 |
218,664,216 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCCC3OCCc4ccccc43)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)cc1OC | BRD4 | 1 |
188,157,080 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C(N[Dy])c1ccc(Nc2nc(NCCC3CSC3)nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)n2)cc1 | sEH | 1 |
19,563,841 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(Cl)ccc1Cl | Nc1nc2ccccc2o1 | CC(OC(C)(C)C)C(Nc1nc(Nc2nc3ccccc3o2)nc(Nc2nc(Cl)ccc2Cl)n1)C(=O)N[Dy] | HSA | 1 |
73,018,383 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Nc1nc(=O)[nH]cc1Br | CC(=O)SCCNc1nc(Nc2nc(=O)[nH]cc2Br)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,147,955 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Nc1n[nH]c2ncccc12 | Cc1ncccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2n[nH]c3ncccc23)n1 | sEH | 1 |
83,811,440 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | NCc1cccnc1OC(F)F | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cccnc3OC(F)F)nc(Nc3cnc(Br)cn3)n2)CC1 | sEH | 1 |
55,173,182 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(C(=O)N[Dy])ccc4C)nc(Nc4cccc(F)c4C#N)n3)ccc2[nH]1 | sEH | 1 |
203,396,064 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
164,622,139 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COc1c(N)ncnc1Cl | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(C(=O)N[Dy])ccc2C(=O)O)nc(Nc2ncnc(Cl)c2OC)n1 | HSA | 1 |
74,954,518 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1 | HSA | 1 |
5,007,993 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccc[nH]c1=O | Cl.Cn1cc(N)ccc1=O | C#CC[C@H](Nc1nc(NCc2ccc[nH]c2=O)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,997,855 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | COC(=O)c1scnc1Nc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
101,612,738 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | COc1ccncc1CN | COc1cncc(Nc2nc(NCc3cnccc3OC)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)n1 | sEH | 1 |
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