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 |
|---|---|---|---|---|---|---|
26,015,812 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1ccc2c(c1)CNCC2 | Cl.NCc1nnc2ncccn12 | CN(c1nc(NCc2nnc3ncccn23)nc(Nc2ccc3c(c2)CNCC3)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | HSA | 1 |
82,651,256 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc([N+](=O)[O-])cn3)n2)ccc1F | sEH | 1 |
86,117,368 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | Nc1cn2nc(Cl)ccc2n1 | CC(CNc1nc(Nc2cn3nc(Cl)ccc3n2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1)Oc1ccc(Cl)cc1 | HSA | 1 |
82,088,894 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Nc1nccnc1Cl | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nccnc3Cl)n2)on1 | sEH | 1 |
96,308,058 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2cccnc2C)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | BRD4 | 1 |
18,330,903 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cl)nc1 | Nc1cccc(OCc2ccccc2)c1 | CC(C)CC(Nc1nc(Nc2ccc(Cl)nc2)nc(Nc2cccc(OCc3ccccc3)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,387,016 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Nc1ccc2nccnc2c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc4nccnc4c3)nc(Nc3ccc(O)cc3Cl)n2)CC1 | sEH | 1 |
82,027,772 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | N#Cc1c(N)sc2c1CCCC2 | CSC1(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3sc4c(c3C#N)CCCC4)n2)CCOCC1 | sEH | 1 |
82,483,475 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Nc1ccc(OC(F)F)cc1 | O=C(N[Dy])C1CCC(CNc2nc(NCCN3CC4CCC3C4)nc(Nc3ccc(OC(F)F)cc3)n2)CC1 | sEH | 1 |
227,194,494 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCCC2CC2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | BRD4 | 1 |
17,666,334 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(N)cccc1F | Cc1nnc(N)s1 | COc1c(F)cccc1Nc1nc(Nc2nnc(C)s2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
81,940,124 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | Nc1cc(F)c(F)c(F)c1 | COc1c(F)cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(F)c(F)c(F)c3)n2)cc1F | sEH | 1 |
82,568,531 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(Nc3cc(Cl)nc(Cl)n3)n2)CC1 | sEH | 1 |
112,247,736 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(NCc3ncoc3C(C)(C)C)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)cc(OC)c1 | BRD4 | 1 |
122,427,492 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Nc1ccc2c(c1)COC2=O | Cc1cccnc1NC(=O)CCNc1nc(Nc2ccc3c(c2)COC3=O)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
83,430,257 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NC[C@@H]4CCO[C@@H]4c4nc(C5CC5)no4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)cn2)CC1 | sEH | 1 |
88,747,705 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)ccc1Cl | HSA | 1 |
55,473,945 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Nc1ccc2c(c1)CNC2=O | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2ccccc2-c2nnn[nH]2)n1 | BRD4 | 1 |
62,572,114 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.NCc1cnc(Cl)s1 | Cn1cc(C[C@@H](Nc2nc(NCC=Cc3cccnc3)nc(NCc3cnc(Cl)s3)n2)C(=O)N[Dy])c2ccccc21 | HSA | 1 |
128,593,215 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | Nc1ccc2c(c1)CNC2=O | CC(C)(CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1)C(=O)N1CCCC1 | BRD4 | 1 |
82,016,585 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1cn[nH]c1 | CS(=O)(=O)NC1CCCC1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cn[nH]c2)n1 | sEH | 1 |
165,163,186 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1cc(Cl)nnc1N | Cc1cc(Cl)nnc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(C(=O)N[Dy])ccc2C(=O)O)n1 | HSA | 1 |
229,473,204 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCC4(c5cnn(C)c5)CCCO4)nc(Nc4ncc(Br)cc4C(=O)N[Dy])n3)n2n1 | BRD4 | 1 |
50,612,239 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)n1 | HSA | 1 |
51,464,828 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1ccc(CN)cc1C#N.Cl | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3ccc(OC)c(C#N)c3)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)c1 | sEH | 1 |
123,269,163 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | COC(=O)c1cc(N)ccc1Cl | CNC(=O)COCCNc1nc(Nc2ccc(Cl)c(C(=O)OC)c2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
83,460,146 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3nc4cc(F)ccc4o3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)CC1 | sEH | 1 |
82,230,701 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
50,378,491 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | COc1ccc(Cl)c(Nc2nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)c1 | HSA | 1 |
174,429,881 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1cnc(F)c(CN)c1 | CCOC(=O)c1ncccc1Nc1nc(NCc2cc(C)cnc2F)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1 | sEH | 1 |
130,983,579 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Cl.Cn1cc(N)ccc1=O | COc1cc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)ccn1 | BRD4 | 1 |
82,426,439 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | CN(CC(F)(F)F)C(=O)CN.Cl | CN(CC(F)(F)F)C(=O)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cnc(C#N)c(C(F)(F)F)c2)n1 | sEH | 1 |
82,720,781 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccsc1.O=C(O)C(=O)O | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccsc2)n1 | sEH | 1 |
16,046,694 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | NCc1c(Br)cncc1Br | Nc1cc(Cl)c(O)c(Cl)c1 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCc3c(Br)cncc3Br)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)[C@H](C(=O)N[Dy])C1 | BRD4 | 1 |
82,032,251 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cl.NCC=C(Cl)Cl | CSc1ccc(CNc2nc(NCC=C(Cl)Cl)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1C#N | sEH | 1 |
190,101,945 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)sc1C | BRD4 | 1 |
7,561,504 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cncc(F)c1 | N#Cc1nc[nH]c1N | C=CCC(Nc1nc(Nc2cncc(F)c2)nc(Nc2[nH]cnc2C#N)n1)C(=O)N[Dy] | HSA | 1 |
138,172,081 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)[nH]1 | HSA | 1 |
125,611,783 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C[Si](C)(C)C#Cc1ccc(N)cn1 | NCc1nc2c(s1)CCCC2 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NCc3nc4c(s3)CCCC4)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)cn1 | HSA | 1 |
83,195,405 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | Nc1cccc(F)n1 | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cccc(F)n2)n1 | sEH | 1 |
96,860,494 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cccc3cnccc23)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | HSA | 1 |
82,277,240 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC2(CCC2)C1O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC4CCCC5(CCC5)C4O)n3)ccc2[nH]1 | sEH | 1 |
188,187,531 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cl.Cn1nnc(CN)c1C(F)F | Cn1nnc(CNc2nc(NCc3c(F)cccc3N3CCCC3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)c1C(F)F | BRD4 | 1 |
65,396,424 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(C)(C#N)c1ccc(N)cc1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | BRD4 | 1 |
82,981,088 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1O | NCCc1ncc(Br)s1 | COC(=O)c1ccc(Nc2nc(NCCc3ncc(Br)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1O | sEH | 1 |
292,752,883 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCCCCN2CCCC2)nc(Nc2cc(=O)[nH]c(=O)[nH]2)n1 | HSA | 1 |
83,661,551 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4cc(F)c(F)cc4[N+](=O)[O-])n3)ccc2O1 | sEH | 1 |
177,008,775 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | NCc1nc2ccccc2s1 | O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCc2nc(-c3ccncc3)no2)nc(NCc2nc3ccccc3s2)n1 | BRD4 | 1 |
167,702,545 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(Nc2cn[nH]c2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | HSA | 1 |
83,199,071 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | COc1cccc(F)c1CN | COc1cccc(F)c1CNc1nc(NCCCOc2cccc(C)c2C)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,059,727 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | NC/C=C/Br | COc1ccc(Nc2nc(NC/C=C/Br)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Cl)c1 | sEH | 1 |
82,652,885 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 1 |
82,348,916 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
13,580,762 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | COC(CN)C1CCCOC1 | COC(CNc1nc(NCc2cncc(F)c2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1)C1CCCOC1 | sEH | 1 |
82,205,201 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCc2ccc3ccccc3n2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
102,596,086 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | COc1ccc2nc(N)sc2c1 | COC(=O)c1cccc(Nc2nc(Nc3nc4ccc(OC)cc4s3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)n1 | HSA | 1 |
63,240,429 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(CCN)S(C)=O | NCc1ccc(Oc2cccnc2)c(F)c1 | CC(CCNc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1)S(C)=O | BRD4 | 1 |
48,838,103 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(Cn2ccnc2)cc1 | CC(CN)OC(C)(C)C.Cl | Cc1cc(Br)c(Nc2nc(NCC(C)OC(C)(C)C)nc(Nc3ccc(Cn4ccnc4)cc3)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
152,184,147 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3CC4(CC4)CO3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
160,804,750 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(Br)ccc2C(=O)N[Dy])n1 | HSA | 1 |
265,233,648 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NCc3ccc(-n4cncn4)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c(Br)n1 | BRD4 | 1 |
82,500,692 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | Nc1ccsc1.O=C(O)C(=O)O | O=C(N[Dy])C1CCC(CNc2nc(NC[C@]3(CO)COC[C@H]4CCCN43)nc(Nc3ccsc3)n2)CC1 | sEH | 1 |
190,014,990 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Nc1ccc2c(c1)CNC2=O | Cc1nccnc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | BRD4 | 1 |
188,372,386 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(F)n1 | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cccc(F)n3)nc(Nc3nc4c(s3)CCCC4)n2)cc1 | HSA | 1 |
263,680,069 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Nc1nc2ccc(Cl)cc2o1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(Nc3nc4ccc(Cl)cc4o3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)CC1 | HSA | 1 |
280,789,251 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | COc1cc(CN)c(Br)cn1 | COc1cc(CNc2nc(NCc3c(F)cccc3N3CCCC3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)c(Br)cn1 | BRD4 | 1 |
82,769,543 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ncc([N+](=O)[O-])s4)n3)c2cc1OC | sEH | 1 |
103,638,815 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Nc1n[nH]c2cc(F)ccc12 | CN(C)c1ncccc1CNc1nc(Nc2n[nH]c3cc(F)ccc23)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | sEH | 1 |
81,929,636 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | NCc1ccsc1 | COCC1(CNc2nc(NCc3ccsc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CCCCC1 | sEH | 1 |
89,004,566 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCCC3CSC3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)cc1C(F)(F)F | sEH | 1 |
32,611,642 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Nc1cnc(Cl)c(Cl)c1 | N#Cc1c[nH]nc1N | COc1cc(Nc2nc(Nc3cnc(Cl)c(Cl)c3)nc(Nc3n[nH]cc3C#N)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 1 |
18,215,253 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC[C@@H]1COC[C@H]1O | NCc1ccon1 | CC(C)CC(Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(NCc2ccon2)n1)C(=O)N[Dy] | BRD4 | 1 |
55,392,408 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Cl.Cn1cc(N)ccc1=O | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2ccc(F)nc2)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
19,834,527 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCc1ccc(N)cc1 | CC(=O)SCCN.Cl | CCC(C)C(Nc1nc(NCCSC(C)=O)nc(Nc2ccc(COC)cc2)n1)C(=O)N[Dy] | BRD4 | 1 |
51,747,812 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCC(=O)NC1CCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc(C)c(Nc2nc(NCC(=O)NC3CCC3)nc(NCc3ccc4[nH]c(C)cc4c3)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
82,505,147 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | CC1CN(c2cc(CN)ccn2)CCO1 | CC1CN(c2cc(CNc3nc(NCc4c[nH]c5ccccc45)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)ccn2)CCO1 | sEH | 1 |
27,169,927 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cncc(F)c1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)CC(Nc1nc(Nc2cncc(F)c2)nc(Nc2nc3ccc(C(=O)OC)cc3s2)n1)C(=O)N[Dy] | HSA | 1 |
125,942,025 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | NCCC1CCOC1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCC2CCOC2)nc(NCc2cnoc2C2CC2)n1 | BRD4 | 1 |
82,305,509 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)C1CCC1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCCCNC(=O)C3CCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
16,996,972 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnc2n1CCOC2 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | CC(C)(C)OCC(Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(NCc2cnc3n2CCOC3)n1)C(=O)N[Dy] | HSA | 1 |
218,435,376 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | Cl.NCc1cnoc1C1CC1 | N#Cc1ccc(CNc2nc(NCc3cnoc3C3CC3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)nc1 | BRD4 | 1 |
83,737,529 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | Nc1cc(F)ccn1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(Nc3cc(F)ccn3)n2)CC1 | sEH | 1 |
253,265,953 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nnc(S)s1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2cncc(F)c2)nc(Nc2nnc(S)s2)n1)N[Dy] | HSA | 1 |
83,698,709 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(C(F)(F)F)c3)n2)cnc1Br | sEH | 1 |
81,926,006 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | COC1(OC)CC(CNc2nc(NCC(=O)NCCN3CCOCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
73,340,533 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | CC(C)c1nc(N)sc1Br | Cc1cc(C)c(Nc2nc(Nc3nc(C(C)C)c(Br)s3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | HSA | 1 |
46,961,539 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nncs1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nncs2)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | HSA | 1 |
17,367,178 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cncnc1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3cncnc3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1C | HSA | 1 |
67,100,019 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1cc(C(F)(F)F)co1 | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NCc3cc(C(F)(F)F)co3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c(Br)n1 | BRD4 | 1 |
168,192,112 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cc1ccnc(Cl)c1Nc1nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | HSA | 1 |
57,100,868 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1nnc(N)s1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1ccc(C[C@H](Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3nnc(C)s3)n2)C(=O)N[Dy])cc1 | sEH | 1 |
100,980,326 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | NCCc1ccncc1F | O=C(N[Dy])[C@H](Cc1ccc(I)cc1)Nc1nc(NCCc2ccncc2F)nc(NCC2CCC(C(F)F)CC2)n1 | sEH | 1 |
46,772,074 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Cn1nccc1N | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2cn[nH]c2)nc(Nc2ccnn2C)n1 | HSA | 1 |
46,961,128 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCc1nccs1 | CCOC(=O)c1ncccc1Nc1nc(NCc2nccs2)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | HSA | 1 |
82,091,405 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | Cc1ccsc1CN | Cc1cc(O)ccc1Nc1nc(NCc2sccc2C)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
257,768,656 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.NCc1cnc2n1CCOC2 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(NCc3cnc4n3CCOC4)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)c(Cl)n1 | HSA | 1 |
165,483,655 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Nc1cn[nH]c1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(Nc3cn[nH]c3)nc(Nc3ccc4ncoc4c3)n2)c1 | HSA | 1 |
152,106,934 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(NCc4nnc5ncccn45)nc(Nc4c(F)cccc4C(=O)N[Dy])n3)ccc2N1 | HSA | 1 |
215,808,284 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | Cl.NCC12CC3CC(CC(C3)C1)C2 | CCC#CCNc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])n1 | sEH | 1 |
247,347,410 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NCC(C)(C)CCC#N)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1)c1c(Cl)cccc1Cl | sEH | 1 |
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