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 |
|---|---|---|---|---|---|---|
75,045,823 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Nc1[nH]c(=O)ncc1F | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2ccc3c(c2)CNCC3)nc(Nc2[nH]c(=O)ncc2F)n1 | HSA | 1 |
273,433,479 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3nccc(Cl)n3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)ccc1=O | BRD4 | 1 |
200,315,050 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | NCC(c1cccs1)N1CCOCC1 | O=C(N[Dy])c1nc(Cl)ccc1Nc1nc(NCC(c2cccs2)N2CCOCC2)nc(Nc2ccc([N+](=O)[O-])c(Br)c2)n1 | HSA | 1 |
62,005,440 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Br.NCc1cccc(Br)n1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cccc(Br)n2)nc(Nc2cccc3ncccc23)n1 | BRD4 | 1 |
82,658,795 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(Nc3ccc4c(c3)C(O)CCC4)n2)CC1 | sEH | 1 |
74,990,784 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(Nc2ccc(F)c(Cl)c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,414,526 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Nc1nccnc1Cl | N#Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nccnc3Cl)n2)ccc1F | sEH | 1 |
104,005,478 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc(Br)cn2ccnc12 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(Br)cn3ccnc23)n1 | sEH | 1 |
255,435,969 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@@H](Nc1nc(NCc2ccc[n+]([O-])c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 1 |
247,094,475 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1ccc(CN2CCCC2=O)cc1 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
270,593,108 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1cccc2oc(CCNc3nc(NCC4(O)C5C6CC7C8C6CC5C8C74)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(I)cc4)n3)nc12 | sEH | 1 |
83,199,320 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Cc1cnc(N)s1 | Cc1cnc(Nc2nc(NCCCOc3cccc(C)c3C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
54,680,766 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Nc1ccc2c(c1)CNC2=O | COC(C)(CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1)C1CC1 | BRD4 | 1 |
82,374,323 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCc3nc4ccccc4o3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)[nH]c1=O | sEH | 1 |
285,275,033 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Nc1cc(C2CC2)[nH]n1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(Nc2cc(C3CC3)[nH]n2)n1 | sEH | 1 |
83,825,729 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | CC(C)(CN)C(=O)N1CCCC1 | CC(C)(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1)C(=O)N1CCCC1 | sEH | 1 |
82,832,939 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Nc1ccc(Cl)cc1F | CC(C)(C)c1nnc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)cc3F)n2)s1 | sEH | 1 |
109,794,252 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Cl.NCc1nc2cc(F)ccc2o1 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCc2nc3cc(F)ccc3o2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
213,151,508 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(F)cc2C#N)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | sEH | 1 |
90,234,009 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
20,040,043 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CCC(C)C(Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NCc2ccc(C(C)O)c(C)n2)n1)C(=O)N[Dy] | HSA | 1 |
126,567,401 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COC(=O)c1cncc(Nc2nc(NCc3ccc(OC)c(CN4CCOCC4)c3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)c1 | sEH | 1 |
285,027,482 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCc2cncc(F)c2)nc(NCc2noc(C3CCOCC3)n2)n1 | sEH | 1 |
264,094,389 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCCCc2nnc(C)s2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1)Oc1ccccc1C | BRD4 | 1 |
208,081,103 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(Nc4ncco4)nc(Nc4ncnc5[nH]ncc45)n3)c2O)c1 | sEH | 1 |
81,901,682 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cncc(C(=O)OC)c3)n1)OC(C)C2 | sEH | 1 |
16,735,444 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(N)cc1Br | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(Nc3ccc(C)c(Br)c3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1 | HSA | 1 |
74,109,175 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Nc1cc2cccnc2c2ncccc12 | CC(=O)c1ccc(Nc2nc(Nc3cc4cccnc4c4ncccc34)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c(F)c1 | HSA | 1 |
13,213,473 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)c1ncccc1CN.Cl.Cl | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCc2cccnc2N(C)C)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
75,961,502 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | CC(C)(CN)CCC#N | CC(C)(CCC#N)CNc1nc(NCCc2coc3ccccc23)nc(NC2(C(=O)N[Dy])CC2)n1 | sEH | 1 |
64,746,428 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)cc1Cl | sEH | 1 |
4,146,300 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1c(N)sc2c1CCCC2 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2sc3c(c2C#N)CCCC3)n1 | BRD4 | 1 |
82,666,025 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.Cl.NCc1ccc2ccccc2n1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc4ccccc4n3)nc(Nc3ccc4c(c3)CNCC4)n2)CC1 | sEH | 1 |
264,851,878 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Nc1nnn[nH]1 | CCOC(=O)c1csc(Nc2nc(Nc3nnn[nH]3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)n1 | HSA | 1 |
13,886,154 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccc(N2CCOCC2)c1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,893,317 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Nc1cc(Cl)ccc1F | CCN(CCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(Cl)ccc2F)n1)S(C)(=O)=O | sEH | 1 |
34,426,417 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCc1cnc2n1CCOC2 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc(OC)ccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
284,923,773 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3CCCOC3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
13,453,815 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)on1 | Nc1nnn[nH]1 | Cc1cc(Nc2nc(Nc3nnn[nH]3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)on1 | BRD4 | 1 |
81,814,202 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Cc1cc(N)cc(F)c1 | CCOC(=O)c1cnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C)cc(F)c3)n2)cn1 | sEH | 1 |
73,651,735 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCc2nc3c(s2)CCCCC3)nc(NCc2cnc3n2CCOC3)n1 | HSA | 1 |
83,219,225 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | Cc1sc(C)c(CN)c1Br.Cl | Cc1cnc(Cl)nc1Nc1nc(NCc2c(C)sc(C)c2Br)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,793,804 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3nc4ccccc4[nH]3)nc(Nc3noc4ccc(F)cc34)n2)CC1 | sEH | 1 |
214,007,044 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(NCC3CCN(CC(F)F)CC3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)nc1C(C)C | HSA | 1 |
28,976,284 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2ccnc(C(N)=O)c2)nc(NCc2ccc(O)c3ncccc23)n1 | HSA | 1 |
208,508,594 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | N#Cc1c[nH]nc1N | Cc1ccncc1Nc1nc(Nc2cccc(Br)c2C(=O)N[Dy])nc(Nc2n[nH]cc2C#N)n1 | sEH | 1 |
36,987,559 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1nc(-c2cccnc2)cs1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2nc(-c3cccnc3)cs2)nc(Nc2ccc(OC)cc2C(=O)N[Dy])n1 | HSA | 1 |
63,057,912 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(Nc3ccc4c(c3)CNC4=O)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)c(C)c1Cl | BRD4 | 1 |
209,031,735 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | NCc1nc2ccccc2s1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCc2nc3ccccc3s2)nc(Nc2ccc([N+](=O)[O-])c(Br)c2)n1 | BRD4 | 1 |
160,472,783 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | N#Cc1nc[nH]c1N | CSSCCNc1nc(Nc2cc(Br)ccc2C(=O)N[Dy])nc(Nc2[nH]cnc2C#N)n1 | sEH | 1 |
185,026,108 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ncc(-c2ccccc2)s1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3ncc(-c4ccccc4)s3)n2)cc1Cl | HSA | 1 |
24,608,089 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCc1cc(F)c(Cl)cc1F | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCc2cc(F)c(Cl)cc2F)nc(Nc2cccc(CC)c2C(=O)N[Dy])n1 | HSA | 1 |
246,003,597 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COCc1ccc(N)cc1 | COCc1ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)cc1 | BRD4 | 1 |
243,185,038 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Cl.Cl.NCc1cncc(F)c1 | COc1cc(Br)ccc1Nc1nc(NCc2cncc(F)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | HSA | 1 |
81,931,046 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | N#Cc1c(N)sc2c1CCCC2 | COCCNC(=O)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2sc3c(c2C#N)CCCC3)n1 | sEH | 1 |
82,038,668 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Nc1ccc(F)c(C(F)(F)F)c1 | Cc1c(Br)cncc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1 | sEH | 1 |
74,447,059 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(Cl)c(C)c4)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
216,610,417 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | NCC(c1cccs1)N1CCOCC1 | O=C1NC(Cc2ccc(Nc3nc(NCC(c4cccs4)N4CCOCC4)nc(Nc4ccccc4C(=O)c4ccccc4C(=O)N[Dy])n3)cc2)CO1 | HSA | 1 |
207,499,061 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4ccc(O)c5ncccc45)nc(Nc4nc5ccccc5[nH]4)n3)c2O)c1 | sEH | 1 |
83,785,817 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cccc3cnccc23)n1 | sEH | 1 |
178,969,066 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2cncc(OC)n2)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | HSA | 1 |
119,861,952 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | NCc1cc2c(s1)CCSC2 | CC(C)(C#N)c1ccc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
191,204,587 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Cl.NCC(=O)NCc1ccncc1 | O=C(CNc1nc(NCC(=O)NCc2ccncc2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1)NCc1ccncc1 | HSA | 1 |
106,994,040 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | NCc1ccccc1CN1CCCC1=O | COc1c(F)cc(Nc2nc(NCc3ccccc3CN3CCCC3=O)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
164,343,729 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCC3CCCN3c3cccnn3)nc(Nc3ccc(N4CCOCC4)c(F)c3)n2)c1 | BRD4 | 1 |
46,953,504 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCOC(=O)c1cnc(Nc2nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cn1 | BRD4 | 1 |
168,107,002 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cl.Cl.Cn1cncc1CN | Cc1c(Br)cncc1CNc1nc(NCc2cncn2C)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1 | HSA | 1 |
81,771,113 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(C)(F)F)n2)c(Cl)n1 | sEH | 1 |
82,586,192 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | COc1c(N)cccc1F | COc1c(F)cccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(-c3ccccc3)cn2)n1 | sEH | 1 |
69,170,322 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cn1cc(N)ccc1=O | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | BRD4 | 1 |
77,622,357 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCc1cc(C(F)F)on1 | COc1ccc(Nc2nc(NCc3cc(C(F)F)on3)nc(NC3(C(=O)N[Dy])CCCC3)n2)cc1OC | BRD4 | 1 |
72,933,167 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4nc(-c5ccc(Cl)c(Cl)c5)cs4)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
20,440,323 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccnc(-n2cncn2)c1 | Cl.Cn1cc(N)ccc1=O | CCC(C)C(Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
210,139,158 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cl.NCc1cc(Br)no1 | O=C(N[Dy])c1cccc(Nc2nc(NCc3cc(Br)no3)nc(Nc3ccc4c(c3)CNC4=O)n2)c1 | BRD4 | 1 |
64,788,101 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCc2cncc(F)c2)nc(N[C@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | sEH | 1 |
83,837,474 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | N#Cc1cc(N)ccc1F | N#Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(Cl)ccc3Cl)n2)ccc1F | sEH | 1 |
265,271,004 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCc3nnn(C)c3C(F)F)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)cc1OC | BRD4 | 1 |
113,971,987 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Cl.NCc1cc2ccccc2[nH]c1=O | O=C(N[Dy])[C@@H](Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(NCc2nnc3ncccn23)n1)C1CCCCC1 | HSA | 1 |
202,457,968 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | NCc1nc2ccccc2s1 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(NCc2nc3ccccc3s2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
117,860,636 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Cl.NCCC(=O)NCc1ccccc1 | COC(C)(CNc1nc(NCCC(=O)NCc2ccccc2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1)C1CC1 | sEH | 1 |
284,539,248 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cl.Cl.NCc1nc2c(s1)CCC2 | COC(=O)c1ccc(Nc2nc(NCc3nc4c(s3)CCC4)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
218,566,514 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | COc1ccc(O)c(N)c1 | COc1ccc(O)c(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)c1 | sEH | 1 |
119,216,162 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCC=Cc3cccnc3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)n1 | sEH | 1 |
188,295,776 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1)NCc1ccccc1 | sEH | 1 |
24,733,525 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCCC1CSC1 | Nc1ncnc(=O)[nH]1 | CCc1cccc(Nc2nc(NCCC3CSC3)nc(Nc3ncnc(=O)[nH]3)n2)c1C(=O)N[Dy] | HSA | 1 |
82,058,546 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | COC[C@H](CN)OC | COC[C@H](CNc1nc(NCc2ccc(Oc3ccc(Cl)cc3Cl)c(C)c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)OC | sEH | 1 |
102,601,592 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Nc1cc[nH]n1 | COC(=O)c1cncc(Nc2nc(Nc3cc[nH]n3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)c1 | sEH | 1 |
104,559,439 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(Nc3ncc([N+](=O)[O-])s3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)sc1C | HSA | 1 |
81,736,961 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Cl.Cl.NCc1ncc[nH]1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCc3ncc[nH]3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
192,222,367 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | NCc1nc2ccccc2s1 | O=C(N[Dy])c1ccc(Nc2nc(NCC=Cc3cccnc3)nc(NCc3nc4ccccc4s3)n2)c(O)c1 | HSA | 1 |
102,827,305 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCc4ncc(C)s4)nc(N[C@@H](Cc4ccccc4F)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
82,509,827 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Nc1nc(F)nc2nc[nH]c12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(Nc3nc(F)nc4nc[nH]c34)n2)CC1 | sEH | 1 |
82,744,769 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(C3CC3)cs2)n1 | sEH | 1 |
167,451,327 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCCC4CCOC4)nc(Nc4cc(C(=O)N[Dy])ccc4Cl)n3)sc2c1 | BRD4 | 1 |
285,307,440 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cl.Cl.NCc1nc(-c2ccncc2)no1 | O=C1CCc2cc(Nc3nc(NCc4nc(-c5ccncc5)no4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
81,984,914 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | NCCc1nccc(C2CC2)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCCc3nccc(C4CC4)n3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
192,627,717 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(Nc4ccc(C(=O)N[Dy])cc4O)nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])n3)ccc2N1 | BRD4 | 1 |
18,289,248 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)cnc1Cl | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2cc(Cl)cnc2Cl)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
83,016,047 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | COc1cc(CN)sn1.Cl.Cl | COCC1(CNc2nc(NCc3cc(OC)ns3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CCCCC1 | sEH | 1 |
109,133,950 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Cl.NCc1nnc2ncccn12 | COC(=O)c1cnc(Nc2nc(NCc3nnc4ncccn34)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)cn1 | HSA | 1 |
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