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 |
|---|---|---|---|---|---|---|
82,498,484 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4c(s3)CCCCC4)nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)n2)CC1 | sEH | 1 |
17,659,554 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCc1ccccc1CN | Nc1ccc2c(c1)COC2=O | COCc1ccccc1CNc1nc(Nc2ccc3c(c2)COC3=O)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
221,821,174 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(N[Dy])c1ccncc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 | HSA | 1 |
138,893,052 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Nc1ccc2c(c1)CNC2=O | Cn1nnc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)c1C(F)F | BRD4 | 1 |
195,920,989 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ccc2cnccc2c1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3ccc4cnccc4c3)n2)cn1 | HSA | 1 |
47,178,594 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cl.Cn1cc(N)ccc1=O | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2oc3ccc(F)cc3c2C)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
180,419,611 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])c1cc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)ccc1Br | HSA | 1 |
83,367,104 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
250,393,322 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CC(CNc1nc(Nc2ccc(F)c(Cl)c2F)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
82,175,483 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Nc1nc2c(Br)cccc2s1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCN(CC(F)F)CC3)nc(Nc3nc4c(Br)cccc4s3)n2)CC1 | sEH | 1 |
160,681,611 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2cc(Br)ccc2C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | BRD4 | 1 |
271,319,057 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | NCC1CCC2CC2C1 | CC(C)(CCC#N)CNc1nc(NCC2CCC3CC3C2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | sEH | 1 |
82,033,241 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Nc1n[nH]c2cc(F)ccc12 | CSc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3n[nH]c4cc(F)ccc34)n2)cc1C#N | sEH | 1 |
214,555,216 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2cn[nH]c2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | HSA | 1 |
173,222,236 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])c1cc(Br)c(F)cc1Nc1nc(Nc2nncs2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | HSA | 1 |
70,604,220 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCS(=O)(=O)N1CC(CN)C1.Cl | CCS(=O)(=O)N1CC(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)C1 | BRD4 | 1 |
289,452,922 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4(O)CCCC4)nc(N4CCCC[C@@H]4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
163,650,385 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | NCc1sncc1Br | COc1c(F)cc(Nc2nc(NCc3sncc3Br)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)cc1F | HSA | 1 |
161,550,351 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | Nc1nc(=O)[nH]cc1Br | CS(=O)(=O)Nc1cccc(Nc2nc(Nc3cc(Br)cnc3C(=O)N[Dy])nc(Nc3nc(=O)[nH]cc3Br)n2)c1 | BRD4 | 1 |
265,388,380 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCc2cccc3cc[nH]c23)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | HSA | 1 |
19,051,758 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | Nc1ncnc2[nH]ncc12 | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2ncnc3[nH]ncc23)n1)C(=O)N[Dy] | BRD4 | 1 |
247,803,527 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)ncn1 | sEH | 1 |
83,139,566 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | N#Cc1c[nH]nc1N | Cc1cc(C)c(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3n[nH]cc3C#N)n2)c(=O)[nH]1 | sEH | 1 |
278,489,074 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCc1noc(C2CCOCC2)n1 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(NCc4noc(C5CCOCC5)n4)nc(Nc4ccc(CC(=O)N[Dy])cc4)n3)nc12 | HSA | 1 |
81,724,175 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCOCCCN | Nc1nccc(=O)[nH]1 | C=CCOCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nccc(=O)[nH]2)n1 | sEH | 1 |
284,824,156 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCC=Cc2cccnc2)nc(NCc2ccc(-n3cncn3)cc2)n1 | HSA | 1 |
51,499,781 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1cncc(N)c1 | Nc1cc[nH]n1 | COc1cncc(Nc2nc(Nc3cc[nH]n3)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)c1 | sEH | 1 |
82,171,967 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(c4ccncc4)CC3)nc(Nc3nc4c(s3)CCCC4)n2)CC1 | sEH | 1 |
268,774,046 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1cccc(CN2CCCCC2)c1 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCCC2CSC2)nc(Nc2cccc(CN3CCCCC3)c2)n1)N[Dy] | sEH | 1 |
218,130,571 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Cl.Cl.NCc1cncc(F)c1 | COc1c(F)ccc(F)c1CNc1nc(NCc2cncc(F)c2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | HSA | 1 |
82,803,557 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Cl.NCCn1cnc2sccc2c1=O | C=C(C)COCCNc1nc(NCCn2cnc3sccc3c2=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,837,273 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Cl.NCCOc1ccc(F)c(F)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCOc3ccc(F)c(F)c3)nc(Nc3nc(Cl)ccc3Cl)n2)CC1 | sEH | 1 |
226,618,962 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | CCC1COCCN1CCN.Cl.Cl | C=C(Cl)CNc1nc(NCCN2CCOCC2CC)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | BRD4 | 1 |
108,824,977 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1Br | Cc1conc1CN | Cc1conc1CNc1nc(Nc2ccc3nccnc3c2Br)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | HSA | 1 |
82,517,606 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cl.NCC1(F)CCOC1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc(NCC3(F)CCOC3)n2)CC1 | sEH | 1 |
81,797,537 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | Cl.NCc1nc(-c2ccco2)n[nH]1 | CCC#CCNc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
201,549,100 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3nncs3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)o1 | HSA | 1 |
82,149,590 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Nc1ccc(Cl)nc1Cl | Cc1nccn1-c1ncccc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(Cl)nc2Cl)n1 | sEH | 1 |
18,645,378 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOc1cc(N)ccn1 | NCc1ccc(F)nc1 | CCOc1cc(Nc2nc(NCc3ccc(F)nc3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)ccn1 | BRD4 | 1 |
81,993,005 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Cc1nc(CN)sc1C | COc1ccccc1OCCCCNc1nc(NCc2nc(C)c(C)s2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
19,377,397 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)ccn1 | NCCOc1cccnc1 | CC(OC(C)(C)C)C(Nc1nc(NCCOc2cccnc2)nc(Nc2cc(Cl)ccn2)n1)C(=O)N[Dy] | HSA | 1 |
203,546,330 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4ccc(Cn5ccnc5)cc4)nc(Nc4ccc(I)cc4C(=O)N[Dy])n3)sc2c1 | sEH | 1 |
82,725,017 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cnc(Cl)c(Cl)c2)n1 | sEH | 1 |
284,626,888 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1cc2cccnc2c2ncccc12 | COc1ccc(O)c(Nc2nc(Nc3cc4cccnc4c4ncccc34)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c1 | HSA | 1 |
17,218,062 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCC(F)(F)C(F)(F)F | CC(C)(C)OCC(Nc1nc(NCC(F)(F)C(F)(F)F)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
263,913,412 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3ccc(OC)c(Cl)c3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)c1 | HSA | 1 |
30,004,224 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCCC2CCCC2(F)F)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
87,018,330 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 1 |
83,343,698 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(NCC(F)(F)CC3CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)C(C)(C)O1 | sEH | 1 |
284,860,577 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCc2cncc(F)c2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | sEH | 1 |
19,747,089 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)c1cccnc1CN | Nc1n[nH]c2cc(F)ccc12 | CCC(C)C(Nc1nc(NCc2ncccc2N(C)C)nc(Nc2n[nH]c3cc(F)ccc23)n1)C(=O)N[Dy] | BRD4 | 1 |
4,546,137 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1OC | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | C#CC[C@H](Nc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(Nc2ccc(C(=O)OC)c(OC)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,600,550 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cl.NCCc1cc(Br)c(Br)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3cc(Br)c(Br)s3)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)CC1 | sEH | 1 |
54,262,597 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1cc2cccnc2c2ncccc12 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 1 |
81,929,888 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Nc1ccc2cc(Br)ccc2c1 | COCC1(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4cc(Br)ccc4c3)n2)CCCCC1 | sEH | 1 |
200,910,156 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1nn(C)c2ncc(CN)cc12.Cl | Nc1ccc2c(c1)CNC2=O | Cc1nn(C)c2ncc(CNc3nc(Nc4ccc5c(c4)CNC5=O)nc(Nc4ccc(F)c(C(=O)N[Dy])c4F)n3)cc12 | BRD4 | 1 |
151,930,259 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1cc(C2CC2)[nH]n1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cc(C3CC3)[nH]n2)n1 | sEH | 1 |
19,146,865 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCc1cc(Br)c(Br)s1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCc4cc(Br)c(Br)s4)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n3)ccc2[nH]1 | HSA | 1 |
82,315,829 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(NCCN3CCCS3(=O)=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c(C)c1Cl | sEH | 1 |
83,267,651 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccc2cnccc2c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC=Cc3cccnc3)nc(Nc3ccc4cnccc4c3)n2)CC1 | sEH | 1 |
82,922,213 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | NCc1ccc(CN2CCCC2=O)cc1 | CCOc1cc2c(cc1CNc1nc(NCc3ccc(CN4CCCC4=O)cc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n1)OC(C)C2 | sEH | 1 |
125,042,351 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | sEH | 1 |
81,897,575 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Cn1cc(-c2ccccc2CN)cn1 | COC(=O)c1cccc(Nc2nc(NCc3ccccc3-c3cnn(C)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
192,460,360 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1 | Nc1nc2ccc(Cl)cc2s1 | N#Cc1ccc(Nc2nc(Nc3nc4ccc(Cl)cc4s3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)cc1 | HSA | 1 |
136,105,019 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3cn[nH]c3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)n1 | sEH | 1 |
16,784,299 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nccnc1N | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3nccnc3C)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1 | HSA | 1 |
83,464,738 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cc1ccncc1N | Cc1ccncc1Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | HSA | 1 |
82,543,376 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cn(C(F)F)c4ccccc34)nc(Nc3cc(=O)[nH]c(=O)[nH]3)n2)CC1 | sEH | 1 |
82,316,744 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | Nc1n[nH]c2cc(Cl)ccc12 | O=C(N[Dy])C1CCC(CNc2nc(NCCN3CCCS3(=O)=O)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)CC1 | sEH | 1 |
81,850,259 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Nc1ccc2c(c1)OCO2 | CN(C)c1ncccc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3c(c2)OCO3)n1 | sEH | 1 |
81,910,520 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | NCc1cnc(N2CCOCC2)c(F)c1 | COC(=O)c1scnc1Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
34,303,518 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cn1cc(N)ccc1=O | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2cc(OC)ccc2C(=O)N[Dy])n1 | BRD4 | 1 |
82,494,902 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | NCc1cccs1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3coc4ccccc34)nc(NCc3cccs3)n2)CC1 | sEH | 1 |
254,015,232 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NCCCc1cc(=O)[nH][nH]1 | CNC(=O)c1ccc(Nc2nc(NCCCc3cc(=O)[nH][nH]3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)cc1F | BRD4 | 1 |
82,093,661 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cn1c(N)cc(=O)n(C)c1=O | Cc1cc([N+](=O)[O-])c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(=O)n(C)c(=O)n3C)n2)cc1Cl | sEH | 1 |
83,705,075 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3ccc(F)cc3CO)n2)CC1 | sEH | 1 |
15,640,684 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cc1ccc(C#N)cc1N | Nc1nc2ccc(Cl)cc2s1 | Cc1ccc(C#N)cc1Nc1nc(Nc2nc3ccc(Cl)cc3s2)nc(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
81,273,799 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1cc(C)nc(N)n1 | Cc1cc(C)nc(Nc2nc(NCc3cnc4n3CCOC4)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)n1 | HSA | 1 |
203,349,325 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(Nc2ccc(F)c(C#N)c2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | HSA | 1 |
252,418,952 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | NCc1ccccc1CN1CCCC1=O | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(NCC2CCC(C(F)F)CC2)n1)N[Dy] | sEH | 1 |
82,147,004 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Cc1cc(N)nnc1Cl | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccnc3C)n2)nnc1Cl | sEH | 1 |
19,432,686 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)cc1F | CC1(C)CC(CN)C(C)(C)O1 | CC(OC(C)(C)C)C(Nc1nc(NCC2CC(C)(C)OC2(C)C)nc(Nc2ccc(F)cc2F)n1)C(=O)N[Dy] | BRD4 | 1 |
243,063,976 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Cl.NCc1nnc2ncccn12 | CCOC(CNc1nc(NCc2nnc3ncccn23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1)CN(C)C | HSA | 1 |
177,454,593 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc4c(c3)CNCC4)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
83,800,712 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | Nc1ccc(F)cc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccnc(-c4ccccc4)c3)nc(Nc3ccc(F)cc3Cl)n2)CC1 | sEH | 1 |
247,962,418 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(NCc2cnc3n2CCOC3)n1)N[Dy] | HSA | 1 |
75,127,917 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2nc(Cl)ccc2Cl)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
147,221,532 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Cl.NCCC(=O)NCc1ccccc1 | CN1CC(CCNc2nc(NCCC(=O)NCc3ccccc3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)CC1=O | BRD4 | 1 |
56,439,363 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC1CCc2nc(CN)sc2C1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3nc4c(s3)CC(C)CC4)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1 | BRD4 | 1 |
83,507,498 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccccc2C#N)n1 | sEH | 1 |
248,783,227 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Nc1ncnc2[nH]ncc12 | Cc1cc([N+](=O)[O-])c(Nc2nc(Nc3ncnc4[nH]ncc34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)cc1Cl | HSA | 1 |
14,927,159 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | NCCC1CSC1 | Cl.Cl.NCC(O)c1ccncc1 | CC(C)(C)OC(=O)N1CCN(c2nc(NCCC3CSC3)nc(NCC(O)c3ccncc3)n2)C1C(=O)N[Dy] | sEH | 1 |
82,365,638 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnc(-c4ccccc4)s3)nc(NCc3cnoc3C3CC3)n2)CC1 | sEH | 1 |
83,079,293 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1-c1nnc(N)s1 | Cc1nc(CCN)sc1C | COc1ccccc1-c1nnc(Nc2nc(NCCc3nc(C)c(C)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
82,383,185 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Nc1cnc(Cl)cc1Cl | O=C(N[Dy])C1CCC(CNc2nc(NCc3noc(C4CCOCC4)n3)nc(Nc3cnc(Cl)cc3Cl)n2)CC1 | sEH | 1 |
50,623,568 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCc4cncc(F)c4)nc(Nc4ccc(C(=O)N[Dy])cc4C)n3)sc2c1 | sEH | 1 |
59,341,477 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc(Cl)c2cn[nH]c2n1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cncc(F)c2)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1 | HSA | 1 |
92,654,612 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CN1CCN(c2ccc(N)cc2F)CC1 | CC(CNc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
21,576,027 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ncnc(=O)[nH]1 | CCCCC(Nc1nc(Nc2ncnc(=O)[nH]2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
71,917,512 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | Br.Br.NCC1CCCN1c1cccnn1 | C=C1CCC(CNc2nc(NCC3CCCN3c3cccnn3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
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