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 |
|---|---|---|---|---|---|---|
270,604,336 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cl.Cl.NCCC(=O)Nc1ccncc1 | Cc1ccncc1Nc1nc(NCCC(=O)Nc2ccncc2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | HSA | 1 |
203,603,876 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(Nc2ccc3c(c2)CNCC3)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | sEH | 1 |
256,045,347 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | CC(=O)SCCN.Cl | CN(CC(F)(F)F)C(=O)CN.Cl | CC(=O)SCCNc1nc(NCC(=O)N(C)CC(F)(F)F)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1 | BRD4 | 1 |
25,785,693 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | NCC(O)COc1ccccc1Br | NCc1nc2ccccc2s1 | CN(c1nc(NCc2nc3ccccc3s2)nc(NCC(O)COc2ccccc2Br)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | BRD4 | 1 |
108,850,688 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Nc1ccncc1[N+](=O)[O-] | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(Nc2ccncc2[N+](=O)[O-])nc(Nc2cccc3ocnc23)n1 | sEH | 1 |
290,251,414 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nncn1CCCN.Cl | Nc1nc2cccc(Br)n2n1 | Cc1nncn1CCCNc1nc(Nc2nc3cccc(Br)n3n2)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | HSA | 1 |
96,720,915 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(CN)Cn1cccn1 | CC(CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1)Cn1cccn1 | BRD4 | 1 |
119,701,026 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(Nc3ccc4c(c3)CCCC4=O)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)C(C)(C)O1 | BRD4 | 1 |
245,104,505 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2nccc(Cl)n2)n1)N[Dy] | sEH | 1 |
83,454,263 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | CSC1(CN)CCOCC1.Cl | CSC1(CNc2nc(NCc3cocn3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CCOCC1 | sEH | 1 |
104,005,036 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(NCc2cncc(F)c2)n1 | HSA | 1 |
82,983,239 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | NCc1cc(C(F)F)on1 | COC(=O)c1ccc(Nc2nc(NCc3cc(C(F)F)on3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1OC | sEH | 1 |
94,565,820 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCCn1cnc2sccc2c1=O | O=C(N[Dy])[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCn2cnc3sccc3c2=O)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
284,809,009 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCc2cncn2C)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
54,545,752 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCCCN3C(=O)NC(C)(C)C3=O)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)o1 | HSA | 1 |
284,530,242 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Nc1nc(F)nc2nc[nH]c12 | COC(=O)c1cc(Nc2nc(Nc3nc(F)nc4nc[nH]c34)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1C | BRD4 | 1 |
209,842,420 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3csc(=O)[nH]3)nc(Nc3cccc(C(=O)N[Dy])c3)n2)c1 | HSA | 1 |
19,188,653 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ncon1 | Nc1ncnc(=O)[nH]1 | CC(OC(C)(C)C)C(Nc1nc(NCc2ncon2)nc(Nc2ncnc(=O)[nH]2)n1)C(=O)N[Dy] | sEH | 1 |
258,388,551 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | COC(=O)c1ccc(N)cc1OC | CC(CN)c1nccs1 | COC(=O)c1ccc(Nc2nc(NCC(C)c3nccs3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cc1OC | BRD4 | 1 |
113,337,496 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ncoc4C(C)(C)C)nc(N[C@H](C(=O)N[Dy])C4CCCCC4)n3)ccc2[nH]1 | HSA | 1 |
104,073,512 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Cl.Cl.NCc1cncc(F)c1 | O=C1CC(CNc2nc(NCc3cncc(F)c3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)CN1 | sEH | 1 |
82,710,968 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cl.NCCOC1CCS(=O)(=O)C1 | O=C(N[Dy])C1CCC(CNc2nc(NCCOC3CCS(=O)(=O)C3)nc(Nc3cccnc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
64,708,408 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cnc(N)s1 | NCc1ccon1 | Cc1cnc(Nc2nc(NCc3ccon3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)s1 | HSA | 1 |
82,328,849 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)C1CCOCC1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCCS(=O)(=O)C2CCOCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
54,580,412 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CCOC(=O)c1cnc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)cn1 | sEH | 1 |
83,110,178 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | CS(=O)(=O)c1cccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc4nc[nH]c4c(=O)[nH]3)n2)c1 | sEH | 1 |
192,462,538 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | Nc1ncnc2[nH]cnc12 | N#Cc1cccc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3O)nc(Nc3ncnc4[nH]cnc34)n2)n1 | HSA | 1 |
273,549,860 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CCC(CN)Oc1ccccc1C.Cl | CSSCCN.Cl | CCC(CNc1nc(NCCSSC)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1)Oc1ccccc1C | sEH | 1 |
248,072,141 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1ccc(N)cc1Br | Cc1ccc(Nc2nc(NCCC3CSC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)cc1Br | sEH | 1 |
253,665,759 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1)N[Dy] | BRD4 | 1 |
179,864,950 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Br.Br.NCC1CCCN1c1cccnn1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCC3CCCN3c3cccnn3)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)c1 | HSA | 1 |
82,418,603 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | Nc1cc(C(F)(F)F)cnc1Cl | N#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)cc1C(F)(F)F | sEH | 1 |
82,718,960 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1[N+](=O)[O-] | NCc1cccnc1OC(F)F | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccnc3OC(F)F)nc(Nc3ccncc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
83,130,128 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Nc1nc2ccccc2s1 | Cc1c(Br)cccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc3ccccc3s2)n1 | sEH | 1 |
82,617,083 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | COc1ccncc1CN | COc1ccncc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)cc2CO)n1 | sEH | 1 |
246,839,717 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | CS(=O)(=O)c1ccc(N)cc1F | CS(=O)(=O)c1ccc(Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)cc1F | sEH | 1 |
83,637,887 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(-c4cccc(Br)c4)no3)n2)c(Cl)n1 | sEH | 1 |
72,783,537 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1c(N)sc2c1CCCC2 | N#Cc1c(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)sc2c1CCCC2 | BRD4 | 1 |
273,131,591 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCCC3CSC3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)s1 | sEH | 1 |
274,332,348 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)cc1C(F)(F)F | BRD4 | 1 |
189,685,129 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCc1noc2c1COCC2 | CCOC(=O)c1ncccc1Nc1nc(NCc2noc3c2COCC3)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | HSA | 1 |
81,841,391 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cl.NCC(F)(F)C(N)=O | CCSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(F)(F)C(N)=O)n1 | sEH | 1 |
82,652,771 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Nc1ncc(F)cn1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc([N+](=O)[O-])cn3)nc(Nc3ncc(F)cn3)n2)CC1 | sEH | 1 |
82,683,080 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | COC(CN)C1CCCOC1 | COC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc(-n3cncn3)c2)n1)C1CCCOC1 | sEH | 1 |
69,574,094 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CC(CNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
191,707,099 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3nc(F)cc(F)n3)n2)c(F)c1 | HSA | 1 |
283,770,593 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCc3cncc(F)c3)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)sc1Br | sEH | 1 |
13,727,989 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnc2n1CCOC2 | Cl.NCc1cnc2n1CCOC2 | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2cnc3n2CCOC3)nc(NCc2cnc3n2CCOC3)n1)C(=O)N[Dy] | HSA | 1 |
180,294,441 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Br.NCc1cccc(Br)n1 | Cn1cc(Nc2nc(NCc3cccc(Br)n3)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)ccc1=O | BRD4 | 1 |
214,451,292 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2ccc(F)cc2CO)n1 | BRD4 | 1 |
82,915,358 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Nc1nc[nH]n1 | CCOCCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc[nH]n2)n1 | sEH | 1 |
176,790,526 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCc1cn2cccc(F)c2n1 | COc1cncc(Nc2nc(NCc3cn4cccc(F)c4n3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)n1 | HSA | 1 |
95,735,787 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | NCc1cc2c(s1)CCSC2 | O=C1CCCc2cc(Nc3nc(NCc4cc5c(s4)CCSC5)nc(N[C@@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
74,313,174 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | COC(=O)c1ccc(N)cc1C | COCc1ccccc1CNc1nc(Nc2ccc(C(=O)OC)c(C)c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
20,816,632 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOCCCN | Cc1cc2cc(CN)ccc2[nH]1 | CCCCC(Nc1nc(NCCCOCC)nc(NCc2ccc3[nH]c(C)cc3c2)n1)C(=O)N[Dy] | HSA | 1 |
17,716,752 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccccc1OCCCCN | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | COc1ccccc1OCCCCNc1nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
83,228,903 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | NCc1ccsc1 | Cc1nc(Cl)ccc1Nc1nc(NCc2ccsc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,712,940 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Cc1ccc([N+](=O)[O-])c(N)n1 | C#Cc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(C)ccc3[N+](=O)[O-])n2)c1 | sEH | 1 |
275,422,758 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc2c(c1)C(=O)CCC2 | O=C(C[C@H](Nc1nc(Nc2ccc3c(c2)C(=O)CCC3)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 1 |
285,181,017 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1OC(F)F | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCc3cccnc3OC(F)F)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)sc1Br | BRD4 | 1 |
244,359,989 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | Cl.NCc1ccsc1C(F)(F)F | CSSCCNc1nc(NCc2ccsc2C(F)(F)F)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 1 |
237,264,088 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | HSA | 1 |
82,217,723 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | COc1cc(CN)c2ccccc2n1 | COc1cc(CNc2nc(NCc3cnsc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c2ccccc2n1 | sEH | 1 |
165,410,789 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COc1ccc(O)c(N)c1 | COc1ccc(O)c(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)c1 | sEH | 1 |
136,048,254 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1n[nH]c2cc(Cl)ccc12 | O=C1NCc2cc(Nc3nc(Nc4c(Br)cccc4C(=O)N[Dy])nc(Nc4n[nH]c5cc(Cl)ccc45)n3)ccc21 | BRD4 | 1 |
80,488,320 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCCS(=O)Cc1ccccc1 | O=C1NCc2cc(Nc3nc(NCCS(=O)Cc4ccccc4)nc(NC4(C(=O)N[Dy])CCOCC4)n3)ccc21 | BRD4 | 1 |
41,186,946 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nccnc1Cl | COc1nccc(C(=O)N[Dy])c1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2nccnc2Cl)n1 | BRD4 | 1 |
267,776,426 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | CC(C)(CN)CCC#N | CC(C)(CCC#N)CNc1nc(Nc2cc(Cl)cnc2Cl)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 1 |
253,049,131 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | Cl.NCc1nnc2ncccn12 | COc1cnc(Nc2nc(NCc3nnc4ncccn34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)nc1 | HSA | 1 |
215,533,921 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1nnn[nH]1 | O=C(N[Dy])c1c(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3nnn[nH]3)n2)cccc1[N+](=O)[O-] | HSA | 1 |
237,527,379 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CC(=O)SCCN.Cl | Nc1ccc2c(c1)COC2=O | CC(=O)SCCNc1nc(NCC2(CC(=O)N[Dy])CCCCC2)nc(Nc2ccc3c(c2)COC3=O)n1 | BRD4 | 1 |
81,726,002 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Cl.NCC1CCOCC12CCCC2 | C=CCSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCOCC23CCCC3)n1 | sEH | 1 |
193,693,092 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)c(OC(F)(F)F)c1 | BRD4 | 1 |
247,494,655 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1cc(N2CCCC2)ccn1 | COC(=O)c1ccc(Nc2nc(Nc3cc(N4CCCC4)ccn3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)cc1OC | HSA | 1 |
82,663,574 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)CCCC4=O)n2)CCC1 | sEH | 1 |
187,836,057 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1nn(C)c2ncc(CN)cc12.Cl | CN1CC(CN)CC1=O | Cc1nn(C)c2ncc(CNc3nc(NCC4CC(=O)N(C)C4)nc(Nc4ccc(C(=O)N[Dy])cc4)n3)cc12 | BRD4 | 1 |
83,816,288 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cnc(Cl)nc3)nc(Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2)CC1 | sEH | 1 |
180,419,707 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1nc2ccccc2s1 | O=C(N[Dy])c1cc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3nc4ccccc4s3)n2)ccc1Br | HSA | 1 |
72,782,949 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)nn1 | BRD4 | 1 |
52,826,460 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1cccc(C(=O)N2CCCC2)c1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
285,426,048 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Cc1nnc(CCCN)s1.Cl | Cc1nnc(CCCNc2nc(Nc3ncccc3F)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)s1 | BRD4 | 1 |
191,169,536 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccc(-c2cnco2)cc1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(-c4cnco4)cc3)n2)c(F)c1 | sEH | 1 |
177,699,122 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cn1c(=O)cc(N)[nH]c1=O | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(=O)n(C)c(=O)[nH]2)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1 | sEH | 1 |
253,312,655 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCC45CC6CC(CC(C6)C4)C5)nc(N[C@@H](CC(=O)N[Dy])Cc4ccccc4Cl)n3)ccc2O1 | sEH | 1 |
20,978,229 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cccc(F)c1CN | NCc1noc2c1COCC2 | CCCCC(Nc1nc(NCc2noc3c2COCC3)nc(NCc2c(F)cccc2OC)n1)C(=O)N[Dy] | BRD4 | 1 |
178,542,369 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | CC(CN)c1nccs1 | CC(CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1)c1nccs1 | BRD4 | 1 |
201,801,445 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3ccc(F)cc3OC)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)o1 | HSA | 1 |
82,561,076 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4cc(Cl)c([N+](=O)[O-])cn4)n3)nc12 | sEH | 1 |
108,118,629 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cc1cc(N)n(-c2ccccc2)n1 | COc1ccc(Nc2nc(Nc3cc(C)nn3-c3ccccc3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
72,433,997 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | Cl.Cl.NCc1cncc(F)c1 | Cn1c(CNc2nc(NCc3cncc(F)c3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)n[nH]c1=O | sEH | 1 |
82,693,760 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | N#Cc1cccc(N)n1 | N#Cc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc4[nH]ccc34)n2)n1 | sEH | 1 |
83,131,229 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Cl.Cn1c(CN)n[nH]c1=O | Cc1c(F)cccc1Nc1nc(NCc2n[nH]c(=O)n2C)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
72,734,658 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Nc1ccc2c(c1)CNC2=O | NC(=O)C1CCN(c2ncccc2CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
82,866,521 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | CC1(C)CCOC1CCNc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,790,228 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nnc(S)s1 | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4c(s3)CCCCC4)nc(Nc3nnc(S)s3)n2)CC1 | sEH | 1 |
167,564,904 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCCC(=O)N1CCN(c2ccccn2)CC1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c1 | BRD4 | 1 |
83,173,847 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | Nc1ncc(F)cc1[N+](=O)[O-] | Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)nnc1Cl | sEH | 1 |
280,490,342 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCc2ccc(O)c3ncccc23)nc(N2CCC[C@H]2C(=O)N[Dy])n1)NCc1ccccc1 | sEH | 1 |
228,920,598 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | CC(CN)Sc1ccccc1 | CCSCCNc1nc(NCC(C)Sc2ccccc2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
20,566,338 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNC2=O | Br.NCc1cccc(Br)n1 | CCC(C)C(Nc1nc(NCc2cccc(Br)n2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
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