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 |
|---|---|---|---|---|---|---|
82,578,740 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | N#Cc1ccccc1N | N#Cc1ccccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1 | sEH | 1 |
173,882,341 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc(N2CCCC2=O)cc1 | O=C(N[Dy])c1cc(F)c(F)cc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc(N3CCCC3=O)cc2)n1 | HSA | 1 |
83,123,252 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C[Si](C)(C)C#Cc1ccc(N)cn1 | NCCC1CCOC1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NCCC3CCOC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
21,692,372 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2cnccc12 | Nc1ncc([N+](=O)[O-])s1 | CCCCC(Nc1nc(Nc2ncc([N+](=O)[O-])s2)nc(Nc2cccc3cnccc23)n1)C(=O)N[Dy] | sEH | 1 |
83,580,689 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(NCCc2coc3ccccc23)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,563,344 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | NCc1sncc1Br | O=C(N[Dy])C1CCC(CNc2nc(NCc3sncc3Br)nc(Nc3cc(Cl)ccc3F)n2)CC1 | sEH | 1 |
188,226,064 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)cc1 | HSA | 1 |
164,997,775 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1nc2c(Br)cccc2s1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3nc4c(Br)cccc4s3)n2)c1 | HSA | 1 |
126,188,412 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,775,018 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Nc1cc(Cl)ccn1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cc(Cl)ccn3)nc(Nc3nccc4cccnc34)n2)CC1 | sEH | 1 |
17,962,653 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1nnc(CN)c1C(F)F | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC(C)CC(Nc1nc(NCc2nnn(C)c2C(F)F)nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)n1)C(=O)N[Dy] | BRD4 | 1 |
111,627,865 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCc2cn[nH]c2)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | HSA | 1 |
252,602,720 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cl.NCCn1cnnn1 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCCn2cnnn2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1)N[Dy] | sEH | 1 |
226,878,854 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | Cl.NCC1CCC2(CCC2)CO1 | COc1ccc(Nc2nc(NCC3CCC4(CCC4)CO3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)cc1[N+](=O)[O-] | sEH | 1 |
17,503,371 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | Cn1c(N)cc(=O)n(C)c1=O | CC(C)CC(Nc1nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc(Nc2cc(=O)n(C)c(=O)n2C)n1)C(=O)N[Dy] | BRD4 | 1 |
99,903,806 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(NCCC2CSC2)nc(NCC(O)c2ccc(Cl)s2)n1 | sEH | 1 |
18,563,937 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CN1CC(CN)CC1=O | CC(C)CC(C)(CNc1nc(NCC2CC(=O)N(C)C2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | BRD4 | 1 |
266,782,486 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc3c(c2)CCC3=O)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | HSA | 1 |
60,035,123 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CCOC(=O)c1ncccc1N | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cccnc2C(=O)OCC)nc(Nc2cccc(C)c2C(=O)N[Dy])n1 | sEH | 1 |
202,381,215 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)cc1Cl | BRD4 | 1 |
114,210,795 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])[C@@H](Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2ccc(F)cc2Cl)n1)C1CCCCC1 | BRD4 | 1 |
113,321,061 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Cl.Cn1cc(N)ccc1=O | CC(=O)SCCNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 1 |
203,175,645 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1cn2cccc(F)c2n1 | Cn1cc(Nc2nc(NCc3cn4cccc(F)c4n3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
126,751,889 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | NCC1CN2CCN1CC2 | Cc1cc(Nc2nc(NCC3CN4CCN3CC4)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)nnc1Cl | sEH | 1 |
82,062,758 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | NCCc1nccc(C2CC2)n1 | Cc1cc(F)ccc1Nc1nc(NCCc2nccc(C3CC3)n2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
193,544,767 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Nc1nc(F)nc2nc[nH]c12 | N#Cc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)nc(Nc3nc(F)nc4nc[nH]c34)n2)ccc1Cl | HSA | 1 |
17,987,818 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1C=CCC1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCC2C=CCC2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | HSA | 1 |
203,636,810 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(Nc3ccc(I)cc3C(=O)N[Dy])nc(Nc3cccc4cnccc34)n2)c(C)c1Cl | sEH | 1 |
121,308,105 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(O)cc2C)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,505,936 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(NCc3c[nH]c4ccccc34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
24,622,189 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCc1cnc2n1CCOC2 | Cl.NCCC1CC2(CCC2)CO1 | CCc1cccc(Nc2nc(NCCC3CC4(CCC4)CO3)nc(NCc3cnc4n3CCOC4)n2)c1C(=O)N[Dy] | HSA | 1 |
17,608,938 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1sccc1N | COC(=O)c1cc(Nc2nc(Nc3ccsc3C(=O)OC)nc(NC(CC(C)C)C(=O)N[Dy])n2)ccc1Cl | BRD4 | 1 |
192,437,897 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cn1ccc2cc(Nc3nc(NCc4ccc(O)c5ncccc45)nc(Nc4ccc(C(=O)N[Dy])cc4O)n3)ccc21 | sEH | 1 |
198,581,146 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Br.Br.NCC1CCCN1c1cccnn1 | COc1cncc(Nc2nc(NCC3CCCN3c3cccnn3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)n1 | HSA | 1 |
53,110,107 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | Cl.Cn1cc(N)ccc1=O | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2cccc3c2OCO3)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
213,447,146 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN1C(=O)Cc2cc(CNc3nc(Nc4cccc(F)c4C(=O)N[Dy])nc(Nc4cccc5ocnc45)n3)ccc21 | sEH | 1 |
284,799,618 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Nc1cc(Br)cn2ccnc12 | Cc1nnc(CCCNc2nc(Nc3cc(Br)cn4ccnc34)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)s1 | BRD4 | 1 |
122,892,417 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2nc3cc(Br)ccn3n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
82,924,712 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | CCS(=O)(=O)N1CC(CNc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
83,722,460 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(Nc3ccc(N4CCOCC4)cc3)n2)CC1 | sEH | 1 |
69,769,964 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CC(C)(CN)CCC#N | NCC1CCC2CC2C1 | CC(C)(CCC#N)CNc1nc(NCC2CCC3CC3C2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(C#N)c2)n1 | sEH | 1 |
203,729,674 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1nc2ccccc2o1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(Nc2nc3ccccc3o2)nc(Nc2nncs2)n1 | HSA | 1 |
55,069,161 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | NCc1ccc(CN2CCCC2=O)cc1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(NCc2ccc(CN3CCCC3=O)cc2)n1 | BRD4 | 1 |
82,492,319 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Nc1cccc2ncccc12 | O=C(N[Dy])C1CCC(CNc2nc(NCC[C@@H]3COC[C@H]3O)nc(Nc3cccc4ncccc34)n2)CC1 | sEH | 1 |
212,958,724 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCc2cncc(F)c2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | HSA | 1 |
82,296,320 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3CCCC3(F)F)nc(NCC(O)c3ccncc3)n2)CC1 | sEH | 1 |
233,330,700 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COC(=O)c1ccc(N)cc1C | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | COC(=O)c1ccc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(N3CCC(C(=O)N[Dy])C3)n2)cc1C | BRD4 | 1 |
82,651,178 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | CSSCCN.Cl | CSSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc([N+](=O)[O-])cn2)n1 | sEH | 1 |
284,425,080 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | NCc1ccc(CN2CCCC2=O)cc1 | CC1(C)OB(c2ccc(Nc3nc(NCc4ccc(CN5CCCC5=O)cc4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)cc2)OC1(C)C | BRD4 | 1 |
213,686,985 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCCC3CC(=O)N(C)C3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)cc1C | BRD4 | 1 |
117,415,461 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
115,984,064 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCc3cncc(F)c3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)sc1C | sEH | 1 |
81,835,292 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1ccnc(N)c1 | Cc1cc(O)ccc1N | CCOc1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(O)cc3C)n2)c1 | sEH | 1 |
121,463,493 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1ccc(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)nc1 | BRD4 | 1 |
253,811,627 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ncc(Cl)cc2F)n1)N[Dy] | sEH | 1 |
82,715,156 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccnc(Cl)n3)n2)n(C(C)C)n1 | sEH | 1 |
83,164,190 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cnc1Br | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cnc(Br)c(C)c3)n1)OC(C)C2 | sEH | 1 |
169,221,114 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)cc4C)nc(Nc4cc(Cl)ccc4C(=O)N[Dy])n3)ccc2[nH]1 | BRD4 | 1 |
236,584,206 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CNC(=O)c1ccc(N)cc1F | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(Nc2ccc(C(=O)NC)c(F)c2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
82,652,672 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Nc1nc(-c2ccc(Cl)cc2)cs1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc([N+](=O)[O-])cn3)nc(Nc3nc(-c4ccc(Cl)cc4)cs3)n2)CC1 | sEH | 1 |
168,049,915 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)nc1 | Nc1ncnc(=O)[nH]1 | COc1ccc(Nc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3ncnc(=O)[nH]3)n2)nc1 | HSA | 1 |
40,889,806 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1ccc(Cn2ccnc2)cc1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
82,465,982 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Cl.NCc1ccc[nH]c1=O | O=C(N[Dy])C1CCC(CNc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(NCc3ccc[nH]c3=O)n2)CC1 | sEH | 1 |
82,525,898 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)NCc1ccncc1 | sEH | 1 |
83,259,191 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | NCc1cccnc1OC(F)F | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cccnc3OC(F)F)nc(NCC3(c4ccncc4)CC3)n2)CC1 | sEH | 1 |
60,169,992 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COc1cc(F)ccc1N | Nc1ccc2c(c1)CNC2=O | COc1cc(F)ccc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2cccc(C)c2C(=O)N[Dy])n1 | BRD4 | 1 |
113,480,643 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Nc1nc(Cl)c2[nH]cnc2n1 | COC(=O)c1cc(Nc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)ccc1F | BRD4 | 1 |
82,029,236 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | Cl.NCCCNC(=O)c1ccc(F)cc1 | CSCc1nnc(CNc2nc(NCCCNC(=O)c3ccc(F)cc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)[nH]1 | sEH | 1 |
82,082,444 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Nc1ncnc(=O)[nH]1 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncnc(=O)[nH]3)n2)ncc1Cl | sEH | 1 |
256,900,542 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(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 |
81,929,696 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Nc1c(O)ncnc1O | COCC1(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3c(O)ncnc3O)n2)CCCCC1 | sEH | 1 |
83,783,255 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1 | sEH | 1 |
4,542,361 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1C | CCOC(=O)c1nnc(N)o1 | C#CC[C@H](Nc1nc(Nc2ccc(C(=O)OC)c(C)c2)nc(Nc2nnc(C(=O)OCC)o2)n1)C(=O)N[Dy] | HSA | 1 |
121,759,123 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)n1 | HSA | 1 |
82,001,693 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | Nc1ncnc2[nH]cnc12 | COc1cnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncnc4[nH]cnc34)n2)nc1 | sEH | 1 |
19,432,365 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)cc1Cl | Nc1ccc2c(c1)CNC2=O | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2ccc(F)cc2Cl)n1)C(=O)N[Dy] | BRD4 | 1 |
66,246,123 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1ccc(N)nc1 | COc1ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)nc1 | BRD4 | 1 |
163,915,301 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(NCc3ccc(O)c4ncccc34)n2)c1 | sEH | 1 |
237,292,962 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCC1CC2(C1)CC2(F)F | O=C(CC(Nc1nc(NCC2CC3(C2)CC3(F)F)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 1 |
120,402,014 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCC2CCC3(CCC3)CO2)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1 | sEH | 1 |
17,494,686 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(O)(CN)CN1CCOCC1 | CC(CCN)S(C)=O | CC(C)CC(Nc1nc(NCCC(C)S(C)=O)nc(NCC(C)(O)CN2CCOCC2)n1)C(=O)N[Dy] | BRD4 | 1 |
19,507,809 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)o1 | BRD4 | 1 |
277,624,413 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc(Cl)nc3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
82,260,629 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | Cl.NCC1CCCOC1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCCOC3)nc(NCC3(F)CCOC3)n2)CC1 | sEH | 1 |
107,028,216 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CC1Cc2cc(CN)ccc2O1 | COc1ccc(Nc2nc(NCc3ccc4c(c3)CC(C)O4)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
17,616,855 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1OC | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc(C(=O)OC)c(OC)c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
238,270,583 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | NCCC1CSC1 | Nc1n[nH]c2cc(Cl)ccc12 | O=C(CC1(CNc2nc(NCCC3CSC3)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)CCCCC1)N[Dy] | sEH | 1 |
212,921,449 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NCC=Cc2cccnc2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | HSA | 1 |
83,615,756 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Nc1ccc(F)c(C(F)(F)F)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccccc3N3CCOCC3)nc(Nc3ccc(F)c(C(F)(F)F)c3)n2)CC1 | sEH | 1 |
83,190,365 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Nc1ccc(Br)c(F)n1 | Cc1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(Br)c(F)n3)n2)cc1Br | sEH | 1 |
292,149,297 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NCc1cnns1 | CNC(=O)c1ccc(Nc2nc(NCc3cnns3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
13,088,547 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=CCOCCN | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | C=CCOCCNc1nc(NCc2ccc(OC)c(CN3CCOCC3)c2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
17,010,312 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ncon1 | Nc1ncnc2[nH]ncc12 | CC(C)(C)OCC(Nc1nc(NCc2ncon2)nc(Nc2ncnc3[nH]ncc23)n1)C(=O)N[Dy] | BRD4 | 1 |
72,418,338 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCc4cnsc4)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
20,021,167 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cccnc1NC(=O)CCN.Cl.Cl | Cl.Cl.NCc1cncc(F)c1 | CCC(C)C(Nc1nc(NCCC(=O)Nc2ncccc2C)nc(NCc2cncc(F)c2)n1)C(=O)N[Dy] | HSA | 1 |
236,457,836 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(C)(CN)CCC#N | Cl.NCc1ccsc1C(F)(F)F | CC(C)(CCC#N)CNc1nc(NCc2ccsc2C(F)(F)F)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | sEH | 1 |
82,649,444 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(Br)cc4cccnc34)nc(Nc3ccc([N+](=O)[O-])c(F)c3)n2)CC1 | sEH | 1 |
183,290,163 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cc1cscc1CN | COc1ccc(CNc2nc(NCc3cscc3C)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)c(C)c1OC | BRD4 | 1 |
260,291,364 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1cccnc1Cl | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cccnc3Cl)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)sc1Br | BRD4 | 1 |
73,446,858 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Nc1ccc2c(c1)CNC2=O | Cc1sc(C)c(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)c1Br | BRD4 | 1 |
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