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 |
|---|---|---|---|---|---|---|
83,622,095 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cl.NCc1cnoc1C1CC1 | NC(=O)C1CCN(c2ncccc2CNc2nc(NCc3cnoc3C3CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
174,430,808 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1n[nH]c2cc(Cl)ccc12 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | sEH | 1 |
278,779,525 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc2c(c1)OCO2 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(Cc1ccc(Nc2nc(Nc3ccc4c(c3)OCO4)nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)cc1)N[Dy] | HSA | 1 |
256,900,854 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(C)nc(N)n1 | Cc1cc(C)nc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)n1 | BRD4 | 1 |
13,949,853 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc(F)cc1CO | CC(C)(C)OC(=O)CCC(Nc1nc(Nc2ccc(F)cc2CO)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
17,974,616 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC(=O)NCc1ccncc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(=O)NCc4ccncc4)nc(NC(CC(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
82,867,682 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | CC1(C)NC(=O)N(CCCNc2nc(NCC(O)c3ccc(Cl)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)C1=O | sEH | 1 |
63,373,642 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(=O)c1ccc(N)cc1C | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3ccc(C(=O)OC)c(C)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)o1 | HSA | 1 |
18,704,841 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1O | Cc1cnc(CN)o1.Cl | COC(=O)c1ccc(Nc2nc(NCc3ncc(C)o3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1O | BRD4 | 1 |
277,318,970 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCCCN4C(=O)c5ccccc5C4=O)nc(N4Cc5ccccc5C[C@@H]4CC(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
208,016,881 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(Nc2cn[nH]c2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | HSA | 1 |
47,547,087 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | NCc1ccc(CN2CCCC2=O)cc1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2sc3c(c2C#N)CCCC3)n1 | BRD4 | 1 |
81,995,504 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccncc1CN | CC(O)(CN)c1ccsc1 | COc1ccncc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(C)(O)c2ccsc2)n1 | sEH | 1 |
83,425,160 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | Cl.Cl.NCc1ncccc1F | O=c1c2ccsc2ncn1CCNc1nc(NCc2ncccc2F)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
25,197,411 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CN(C)c1ncccc1CN.Cl.Cl | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCc3cccnc3N(C)C)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 1 |
168,654,198 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCC1Cc2ccccc2NC1=O | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCC3Cc4ccccc4NC3=O)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c1 | BRD4 | 1 |
260,612,037 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | COc1c(F)cc(N)cc1F | NCc1ccccc1CN1CCCC1=O | COc1c(F)cc(Nc2nc(NCc3ccccc3CN3CCCC3=O)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)cc1F | BRD4 | 1 |
82,386,521 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Cl.NCc1nc2ccccc2o1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4ccccc4o3)nc(Nc3ccc(O)cc3Cl)n2)CC1 | sEH | 1 |
82,309,058 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | NCc1cc(C(F)F)on1 | O=C(N[Dy])C1CCC(CNc2nc(NCCCOc3cccc(F)c3)nc(NCc3cc(C(F)F)on3)n2)CC1 | sEH | 1 |
82,506,008 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Cc1sc(C)c(CN)c1Br.Cl | Cc1sc(C)c(CNc2nc(NCc3c[nH]c4ccccc34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1Br | sEH | 1 |
83,707,847 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(F)cc3F)n2)c1 | sEH | 1 |
149,156,686 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])nc(Nc3cccc4cnccc34)n2)c(C)s1 | HSA | 1 |
109,898,817 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
195,790,921 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | NCCCc1cc(=O)[nH][nH]1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCCCc2cc(=O)[nH][nH]2)nc(Nc2ccc(C(=O)N[Dy])nc2)n1 | HSA | 1 |
216,494,176 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(NCCN2CC3CCC2C3)nc(NCc2cncc(F)c2)n1 | HSA | 1 |
45,779,819 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CC(=O)c1ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)c(F)c1 | sEH | 1 |
16,850,128 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | CC(C)(C)OCC(Nc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(NCc2cncc(F)c2)n1)C(=O)N[Dy] | HSA | 1 |
65,144,989 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(F)c(F)c(F)c1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3cc(F)c(F)c(F)c3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)sn1 | HSA | 1 |
53,061,425 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ncnc(=O)[nH]1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCC2CSC2)nc(Nc2ncnc(=O)[nH]2)n1 | sEH | 1 |
65,155,989 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
203,061,241 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | Cc1ccncc1Nc1nc(NCC(O)c2ccc(Cl)s2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | HSA | 1 |
251,104,018 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | Cl.Cl.NCc1cncc(F)c1 | Cn1c(CNc2nc(NCc3cncc(F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)n[nH]c1=O | HSA | 1 |
82,697,720 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | NC/C=C/Br | O=C1CCC(N2Cc3c(Nc4nc(NC/C=C/Br)nc(NCC5CCC(C(=O)N[Dy])CC5)n4)cccc3C2=O)C(=O)N1 | sEH | 1 |
81,754,079 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cc1sc(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4ccccc4c4c3ncn4CC(C)C)n2)nc1-c1ccccc1 | sEH | 1 |
256,657,845 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.NC[C@@H]1CCCO1 | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(NC[C@@H]3CCCO3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)cc1F | BRD4 | 1 |
81,817,817 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1 | sEH | 1 |
21,382,902 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1cc(-c2ccccc2CN)cn1 | Nc1ccc2c(c1)CNC2=O | CCCCC(Nc1nc(NCc2ccccc2-c2cnn(C)c2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
21,064,272 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1O | NCc1nc2c(s1)CCCC2 | CCCCC(Nc1nc(NCc2nc3c(s2)CCCC3)nc(Nc2ccc(O)c(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
259,071,381 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@@H](Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1)c1cccc(Cl)c1)N[Dy] | BRD4 | 1 |
81,800,036 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Cc1ccc(N)cc1Br | CCC(CC)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(C)c(Br)c2)n1)OC | sEH | 1 |
81,809,687 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Nc1cc(=O)[nH]c(=O)[nH]1 | CCN1CCN(Cc2ccc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4cc(=O)[nH]c(=O)[nH]4)n3)nc2)CC1 | sEH | 1 |
83,328,218 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Cl.NCCNC(N)=O | Cn1nnc(CNc2nc(NCCNC(N)=O)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1C(F)F | sEH | 1 |
50,561,001 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Cc1nnc(CCCNc2nc(NCC(C)(CC(C)C)NC(=O)c3cc(Cl)c(Cl)[nH]3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)s1 | BRD4 | 1 |
83,360,432 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCC3CC4CC3C3CC43)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
104,532,685 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCc2nnc3ncccn23)nc(Nc2nc(-c3cccnc3)cs2)n1 | HSA | 1 |
237,291,837 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)c1 | BRD4 | 1 |
122,246,244 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | NCCc1ncc(Br)s1 | COc1c(F)cc(Nc2nc(NCCc3ncc(Br)s3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
209,877,715 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NC[C@@H]4C[C@H](F)CN4Cc4ccnn4C)nc(Nc4cccc(C(=O)N[Dy])c4)n3)ccc2[nH]1 | HSA | 1 |
83,591,675 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(NCc3c(F)cccc3N3CCCC3)n2)CC1 | sEH | 1 |
275,421,012 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC1CN(S(=O)(=O)CCN)CC(C)O1 | CC1CN(S(=O)(=O)CCNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)CC(C)O1 | BRD4 | 1 |
82,001,204 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | NCc1ccsc1 | COc1cnc(Nc2nc(NCc3ccsc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)nc1 | sEH | 1 |
163,586,622 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | COC(CN)C1CCOC1 | CNC(=O)c1ccc(Nc2nc(NCC(OC)C3CCOC3)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)cc1F | BRD4 | 1 |
269,974,671 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCc1ccsc1C(F)(F)F | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCc2ccsc2C(F)(F)F)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
188,020,188 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCCc3ccno3)nc(NCc3ccc(Oc4cccnc4)c(F)c3)n2)cc1 | BRD4 | 1 |
76,062,916 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])C1(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(-n4cncn4)cc3)n2)CC1 | HSA | 1 |
249,102,521 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | COc1cccc(F)c1CN | COc1cccc(F)c1CNc1nc(Nc2ccc(F)c(C#N)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | sEH | 1 |
243,571,259 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1)N[Dy] | sEH | 1 |
235,000,557 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCCC1CCOC1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCCC2CCOC2)nc(N2CC(C(=O)N[Dy])C2)n1 | BRD4 | 1 |
118,198,792 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCC(=O)NCc3ccncc3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)n1 | HSA | 1 |
119,780,098 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(Nc2nc(-c3ccccc3Cl)cs2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | HSA | 1 |
248,072,171 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1ccccc1-c1csc(N)n1 | Cc1ccccc1-c1csc(Nc2nc(NCCC3CSC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)n1 | sEH | 1 |
167,133,219 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(NCCCc3nnc(C)s3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)CC1 | BRD4 | 1 |
47,501,890 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.NCc1ncon1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2ncon2)nc(NCc2cnc3n2CCOC3)n1 | HSA | 1 |
221,838,178 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3cnccc3C(=O)N[Dy])n2)s1 | HSA | 1 |
83,634,047 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)ncc1[N+](=O)[O-] | sEH | 1 |
259,823,088 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cl.Cn1cc(N)ccc1=O | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | Cn1cc(Nc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)ccc1=O | BRD4 | 1 |
182,769,657 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1cc(N)ccc1O | Cc1cc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)ccc1O | BRD4 | 1 |
97,941,056 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | NCC1CCC(C(F)F)CC1 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(NCC2CCC(C(F)F)CC2)nc(Nc2cccc(N3CCCC3)c2)n1 | sEH | 1 |
125,072,124 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ncnc2[nH]cnc12 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2ncnc3[nH]cnc23)n1 | BRD4 | 1 |
16,958,820 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCNC(N)=O | Nc1ccc2c(c1)CNC2=O | CC(C)(C)OCC(Nc1nc(NCCNC(N)=O)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
69,375,758 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCC1(Cc2ccccc2)CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4(Cc5ccccc5)CC4)nc(N[C@@H](CC(=O)N[Dy])c4ccc(C#N)cc4)n3)ccc2[nH]1 | sEH | 1 |
81,726,470 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Nc1cc(Cl)c([N+](=O)[O-])cn1 | C=CCSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1 | sEH | 1 |
82,087,460 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cc1cc(Nc2nc(NCCc3nc(-c4ccccc4)c(C)s3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)on1 | sEH | 1 |
4,097,439 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Nc1ccc(F)c(C(F)(F)F)c1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2cccnc2N2CCC(C(N)=O)CC2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1 | BRD4 | 1 |
81,789,038 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | Cc1cc(Cl)nnc1N | CC1=CCN(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nnc(Cl)cc3C)n2)CC1 | sEH | 1 |
176,609,705 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCc1nc2c(s1)CCCCC2 | CCOC(=O)c1ncccc1Nc1nc(NCc2nc3c(s2)CCCCC3)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | sEH | 1 |
217,990,914 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cl.Cn1cc(N)ccc1=O | CCC(CNc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2ccc(=O)n(C)c2)n1)Oc1ccccc1C | BRD4 | 1 |
7,695,428 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(C)CC(CN)C(C)(C)O1 | Cc1cc2cc(CN)ccc2[nH]1 | C=CCC[C@@H](Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NCC2CC(C)(C)OC2(C)C)n1)C(=O)N[Dy] | sEH | 1 |
82,920,962 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Cn1c(N)cc(=O)n(C)c1=O | CCOc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(=O)n(C)c(=O)n3C)n2)ccn1 | sEH | 1 |
268,583,978 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | Nc1cc(CO)ccn1 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCC2CCOCC23CCCC3)nc(Nc2cc(CO)ccn2)n1)N[Dy] | sEH | 1 |
178,508,932 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2ccc(N3CCCC3=O)cc2)n1 | HSA | 1 |
44,145,089 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCC2(CCC2)CO1 | Nc1nccs1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCC2CCC3(CCC3)CO2)nc(Nc2nccs2)n1)C(=O)N[Dy] | sEH | 1 |
187,694,418 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | NCc1ccc(F)nc1 | COc1ncccc1Nc1nc(NCc2ccc(F)nc2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 1 |
82,779,320 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncccc3F)n2)cc1OC | sEH | 1 |
284,518,161 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | Nc1cc(Cl)c(O)c(Cl)c1 | CNC(=O)COCCNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
82,980,215 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1O | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(C(=O)OC)c(O)c2)n1 | sEH | 1 |
82,016,384 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1ccc(Cl)cc1F | CS(=O)(=O)NC1CCCC1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(Cl)cc2F)n1 | sEH | 1 |
214,036,369 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCc4ccc(O)c5ncccc45)nc(Nc4cccc(I)c4C(=O)N[Dy])n3)sc2c1 | HSA | 1 |
82,817,270 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Cl.Cl.NCc1ccncc1C(F)(F)F | CC(=O)SCCNc1nc(NCc2ccncc2C(F)(F)F)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
247,206,955 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1)N[Dy] | HSA | 1 |
196,041,640 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3cncc(F)c3)n2)nc1C(C)C | HSA | 1 |
169,141,627 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1cn[nH]c1 | COc1ccc(O)c(Nc2nc(Nc3cn[nH]c3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
34,269,506 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc2ccc(Cl)cc2o1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3nc4ccc(Cl)cc4o3)n2)c1 | sEH | 1 |
102,479,829 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | BRD4 | 1 |
18,196,184 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Cn1nnc(N)n1 | CC(C)CC(Nc1nc(NCCC2CSC2)nc(Nc2nnn(C)n2)n1)C(=O)N[Dy] | sEH | 1 |
67,118,473 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1cocn1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCc3cocn3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)n1 | HSA | 1 |
83,395,220 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(NCCCOc2cccc(F)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,379,953 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCCC2CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
275,398,179 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1cc(Cl)c(O)c(Cl)c1 | Cl.NCCCNC(=O)C1CCC1 | O=C(C[C@H](Nc1nc(NCCCNC(=O)C2CCC2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 1 |
104,280,379 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(NCc2nnc3ncccn23)n1 | HSA | 1 |
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