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 |
|---|---|---|---|---|---|---|
77,818,045 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Nc1cc(C2CC2)[nH]n1 | O=C(N[Dy])C1(Nc2nc(NCC3(N4CCOCC4)CCOCC3)nc(Nc3cc(C4CC4)[nH]n3)n2)CCCC1 | HSA | 1 |
20,374,463 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Cl.NCC1CCOCC12CCCC2 | CCC(C)C(Nc1nc(NCCC2CSC2)nc(NCC2CCOCC23CCCC3)n1)C(=O)N[Dy] | sEH | 1 |
167,197,202 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ncnc(Cl)c1Cl | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3cncc(F)c3)nc(Nc3ncnc(Cl)c3Cl)n2)c1 | sEH | 1 |
125,579,602 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Nc1ccc2c(c1)CC(=O)N2 | COc1cncc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)n1 | HSA | 1 |
51,714,092 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1cncc(F)c1 | NCCS(=O)Cc1ccccc1 | Cc1cc(C)c(Nc2nc(NCCS(=O)Cc3ccccc3)nc(NCc3cncc(F)c3)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
216,410,983 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cn1cncc1C(CNc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])n1)N1CCCC1 | HSA | 1 |
152,159,017 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(Nc2c(F)cccc2C(=O)N[Dy])nc(NC2COC2)n1 | HSA | 1 |
54,251,233 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1cc(F)c(F)cc1Br | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | Cc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cc(F)c(F)cc3Br)nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)c1C | HSA | 1 |
82,258,325 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | Cc1cc(N)cc(F)c1 | Cc1cc(F)cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(F)CCCCC3)n2)c1 | sEH | 1 |
82,735,151 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | NCc1ccc(F)nc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc(F)nc3)nc(Nc3nc(-c4ccc(Cl)cc4)cs3)n2)CC1 | sEH | 1 |
17,914,065 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCn1cccnc1=O | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCCn2cccnc2=O)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
41,907,913 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2c(F)c(F)ccc12 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cncc(F)c3)nc(Nc3n[nH]c4c(F)c(F)ccc34)n2)c1 | HSA | 1 |
82,286,201 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2Cc3ccccc3C2)n1 | sEH | 1 |
39,404,794 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COC(=O)c1ccc(N)cc1O | Cc1cc2cc(CN)ccc2[nH]1 | COC(=O)c1ccc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(Nc3cccc(OC)c3C(=O)N[Dy])n2)cc1O | HSA | 1 |
83,435,666 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(C(F)(F)F)co1 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCc3cc(C(F)(F)F)co3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CCC1 | sEH | 1 |
117,557,876 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCC(O)c2ccncc2)nc(Nc2cccc3cnccc23)n1 | sEH | 1 |
44,232,607 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnc2n1CCOC2 | Cn1ccc(N)n1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccn(C)n2)n1)C(=O)N[Dy] | HSA | 1 |
83,407,034 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCCNC(=O)c3ccccc3F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n[nH]1 | sEH | 1 |
229,099,293 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(Nc3ccc(S(C)(=O)=O)cc3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n1)OC(C)C2 | BRD4 | 1 |
82,060,781 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | Cc1cc(Cl)nnc1Nc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
52,464,363 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Nc1nc(Cl)c2[nH]cnc2n1 | CNC(=O)c1ccc(Nc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
82,921,937 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | COc1ccc2nnc(CN)n2n1 | CCOc1cc2c(cc1CNc1nc(NCc3nnc4ccc(OC)nn34)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n1)OC(C)C2 | sEH | 1 |
83,432,543 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
82,096,832 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(C#N)cc1N | Nc1nc2cc(Br)ccn2n1 | Cc1ccc(C#N)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3cc(Br)ccn3n2)n1 | sEH | 1 |
121,690,025 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.Cl.NCCc1nccn1C(F)F | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCc2nccn2C(F)F)nc(NCCC2CSC2)n1 | sEH | 1 |
82,619,885 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Nc1ncc(-c2ccccc2)s1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ncc(-c4ccccc4)s3)nc(Nc3ccc(F)cc3Cl)n2)CC1 | sEH | 1 |
116,329,161 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Nc1cc(F)c(F)c(F)c1 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(Nc2cc(F)c(F)c(F)c2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
167,564,319 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3cc(C(=O)N[Dy])ccc3Cl)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)nc1C(C)C | BRD4 | 1 |
17,599,167 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)c1ccc(N)cc1F | Cc1cc(CN)c(C)s1 | CNC(=O)c1ccc(Nc2nc(NCc3cc(C)sc3C)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
50,374,515 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | COc1ccc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3C)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)c(C)c1OC | BRD4 | 1 |
83,435,474 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(C(F)(F)F)co1 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(NCc3cc(C(F)(F)F)co3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Cl)n1 | sEH | 1 |
174,251,068 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])c1cc(F)c(F)cc1Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
116,144,067 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3ncon3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
74,600,232 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(NCC2CS(=O)(=O)c3ccccc32)n1 | BRD4 | 1 |
82,552,067 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | CCOC(=O)c1cncnc1N | CCOC(=O)c1cncnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(Br)ccc2CO)n1 | sEH | 1 |
9,686,238 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2ncccc2c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | C=CC[C@@H](Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2ccc3ncccc3c2)n1)C(=O)N[Dy] | BRD4 | 1 |
18,306,774 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(F)ccc1N | Cc1cc(F)ccc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
82,567,676 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)nc(Cl)n3)n2)cc1 | sEH | 1 |
285,257,307 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | NCCOc1cccnc1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCCOc2cccnc2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1 | BRD4 | 1 |
190,773,887 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2F)nc(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)OC)n1 | sEH | 1 |
41,871,389 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCC=Cc1cccnc1 | Nc1nnn[nH]1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCC=Cc3cccnc3)nc(Nc3nnn[nH]3)n2)c1 | sEH | 1 |
83,426,918 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | Cl.NCC1Cc2ccccc2NC1=O | O=C1Nc2ccccc2CC1CNc1nc(NCCn2cnnn2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
74,915,590 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCc2cccs2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 1 |
82,261,970 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)n1 | sEH | 1 |
254,402,606 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(NCC23CC4CC(CC(C4)C2)C3)n1)N[Dy] | sEH | 1 |
21,473,588 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCN1CC2CCC1C2 | Cl.Cl.NCc1cncc(F)c1 | CCCCC(Nc1nc(NCCN2CC3CCC2C3)nc(NCc2cncc(F)c2)n1)C(=O)N[Dy] | sEH | 1 |
173,266,739 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NCC(C)(C)CCC#N)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1)c1c(Cl)cccc1Cl | sEH | 1 |
82,170,743 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Nc1nccs1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(N4CCOCC4)CCOCC3)nc(Nc3nccs3)n2)CC1 | sEH | 1 |
93,730,499 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCC(C)(C)CCC#N)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)cn1 | sEH | 1 |
273,209,356 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | Nc1cc2cccnc2c2ncccc12 | O=C(C[C@H](Cc1cccs1)Nc1nc(Nc2c3ccccc3nc3ccccc23)nc(Nc2cc3cccnc3c3ncccc23)n1)N[Dy] | HSA | 1 |
21,615,234 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)nc1 | CC(CN)Oc1ccc(Cl)cc1 | CCCCC(Nc1nc(NCC(C)Oc2ccc(Cl)cc2)nc(Nc2ccc(F)nc2)n1)C(=O)N[Dy] | BRD4 | 1 |
270,952,565 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(NCCC3CSC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c1 | sEH | 1 |
258,880,743 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.Nc1ccc(O)cc1Cl | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(Nc3ccc(O)cc3Cl)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)C(C)O1 | BRD4 | 1 |
198,221,170 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2cncc(F)c2)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | HSA | 1 |
128,161,816 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | Nc1nc2ccc(Cl)cc2o1 | N#CC1=C(Nc2nc(Nc3nc4ccc(Cl)cc4o3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)CCC1 | HSA | 1 |
104,494,199 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Nc1ccc2cnccc2c1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2cccc3ocnc23)n1 | sEH | 1 |
83,879,996 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2noc3ccc(F)cc23)n1 | sEH | 1 |
83,059,607 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | COc1ccc(Nc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Cl)c1 | sEH | 1 |
214,222,871 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCc2cncc(F)c2)nc(Nc2ncns2)n1 | sEH | 1 |
289,368,088 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1nc(-c2ccc(Cl)cc2)cs1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCc2cnc3n2CCOC3)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1 | HSA | 1 |
81,928,559 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | COc1c(F)cc(N)cc1F | COCC1(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(F)c(OC)c(F)c3)n2)CCCCC1 | sEH | 1 |
198,817,617 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)n[nH]1 | BRD4 | 1 |
195,434,837 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | N#Cc1nc[nH]c1N | Cc1ccncc1Nc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2[nH]cnc2C#N)n1 | sEH | 1 |
82,034,357 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | Cl.NCc1nnc2ncccn12 | CSc1ccc(CNc2nc(NCc3nnc4ncccn34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
82,444,520 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | Nc1nc(F)nc2nc[nH]c12 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(Cc4ccccc4)CC3)nc(Nc3nc(F)nc4nc[nH]c34)n2)CC1 | sEH | 1 |
152,205,502 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCCCCN2CCCC2)nc(NCc2cncc(F)c2)n1 | HSA | 1 |
20,213,088 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC[C@@H]1NC(=O)NC1=O | Nc1cc(Cl)c(O)c(Cl)c1 | CCC(C)C(Nc1nc(NCCC[C@@H]2NC(=O)NC2=O)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,280,255 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cl.NCC1CCCC2(CCC2)C1O | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(NCC3CCCC4(CCC4)C3O)n2)CC1 | sEH | 1 |
227,613,696 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCc4ccc(-n5cncn5)cc4)nc(Nc4cccnc4[N+](=O)[O-])n3)sc2c1 | BRD4 | 1 |
83,136,494 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cc1cc(C#N)c(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n2)s1 | sEH | 1 |
279,717,947 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(N2CCOCC2)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cccc(N5CCOCC5)c4)nc(N4CCCC[C@H]4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
56,073,097 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3cncc(F)c3)nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)n2)cc1 | HSA | 1 |
83,422,211 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Cl.Cl.NCC1(c2ccncc2)CC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCc3cc(Br)c(Br)s3)nc(NCC3(c4ccncc4)CC3)n2)CC1 | sEH | 1 |
294,118,727 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1 | sEH | 1 |
167,950,873 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(F)c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3cc(F)cc(C(=O)OC)c3)n2)cc1 | HSA | 1 |
109,148,004 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(C)(CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1)C1CC1 | BRD4 | 1 |
82,098,935 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | Nc1nc2cccc(Br)n2n1 | Cc1ccc(F)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4cccc(Br)n4n3)n2)c1 | sEH | 1 |
99,502,305 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | CC(CN)c1nccs1 | Cc1cc(Nc2nc(NCC(C)c3nccs3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
81,918,362 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | CC1CC(CN)C(C)O1 | COC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CC(C)OC2C)n1)CC(N)=O | sEH | 1 |
61,128,963 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | CN(C)C(=O)C1CCC(CN)O1.Cl | CCOCCCNc1nc(NCC2CCC(C(=O)N(C)C)O2)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | BRD4 | 1 |
87,053,845 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2cccc3cnccc23)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | HSA | 1 |
82,438,775 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | COC(=O)c1scnc1N | COC(=O)c1scnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(CO)CC3C=CC2C3)n1 | sEH | 1 |
83,793,896 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Nc1cnc(Cl)cn1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cnc(Cl)cn3)nc(Nc3ccccc3-c3nnn[nH]3)n2)CC1 | sEH | 1 |
18,602,988 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1CCCC(CN)O1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(NCC2CCCC(C)O2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
97,130,306 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | Cc1cc2cc(CN)ccc2[nH]1 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 1 |
284,256,812 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1ncc([N+](=O)[O-])s1 | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(Nc2ncc([N+](=O)[O-])s2)nc(Nc2cccc3cnccc23)n1 | sEH | 1 |
191,468,599 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCc2ccc3[nH]ccc3c2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | HSA | 1 |
107,536,026 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCCc1cc(=O)[nH][nH]1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCCc3cc(=O)[nH][nH]3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
192,953,198 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)nc(Nc2cccnc2C(=O)OCC)n1 | sEH | 1 |
218,838,504 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(N[Dy])c1cc(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)ccn1 | BRD4 | 1 |
289,207,350 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCc2ccc(-n3cncn3)cc2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
16,730,451 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(C#N)cc1N | Nc1ccc2c(c1)CNC2=O | Cc1ccc(C#N)cc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
74,912,649 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
187,898,963 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)c1 | sEH | 1 |
100,268,312 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | CC(F)(F)CN.Cl | CC(F)(F)CNc1nc(NCC(C)(C)CCC#N)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | sEH | 1 |
284,396,004 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCS(C)(=O)=O.Cl | Nc1ccc2c(c1)CNC2=O | CC(C)(CCS(C)(=O)=O)CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
82,447,421 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CC1 | NCC1CCC2CC2C1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCC4CC4C3)nc(NCC3(O)CC3)n2)CC1 | sEH | 1 |
82,714,178 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | Cl.NCc1cnc(Cl)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnc(Cl)s3)nc(Nc3ccnc(Cl)c3)n2)CC1 | sEH | 1 |
17,305,929 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)OCO2 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc4c(c3)OCO4)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
82,382,792 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | NCCCc1cc(=O)[nH][nH]1 | O=C(N[Dy])C1CCC(CNc2nc(NCCCc3cc(=O)[nH][nH]3)nc(NCc3noc(C4CCOCC4)n3)n2)CC1 | sEH | 1 |
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