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 |
|---|---|---|---|---|---|---|
242,627,143 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | NCCC1OCCc2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | O=C(COc1cccc(-c2csc(Nc3nc(NCCC4OCCc5ccccc54)nc(Nc4ncc([N+](=O)[O-])cn4)n3)n2)c1)N[Dy] | HSA | 0 |
108,671,056 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Nc1c(F)cccc1F | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(Nc2c(F)cccc2F)n1 | HSA | 0 |
190,034,957 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | Nc1ncc(-c2ccccc2)s1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3(c4ccncc4)CC3)nc(Nc3ncc(-c4ccccc4)s3)n2)c(Cl)c1 | sEH | 0 |
48,257,145 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CSCc1nnc(CN)[nH]1.Cl | Cc1nnc(N)s1 | CSCc1nnc(CNc2nc(Nc3nnc(C)s3)nc(Nc3c(Br)cc(C)cc3C(=O)N[Dy])n2)[nH]1 | BRD4 | 0 |
112,359,057 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | Cl.NCC1CCOCC12CCCC2 | CN1CC2(CCC1CNc1nc(NCC3CCOCC34CCCC4)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n1)CC2 | BRD4 | 0 |
200,156,552 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | CN1CCN(C(=O)CCN)CC1 | CN1CCN(C(=O)CCNc2nc(NCCNC(=O)c3cccnc3)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)CC1 | sEH | 0 |
232,525,733 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | COc1cnc(N)nc1 | COc1cnc(Nc2nc(NCC3CCNC(=O)C3)nc(N3CCCC3C(=O)N[Dy])n2)nc1 | sEH | 0 |
139,601,487 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | CN1CCN(C(=O)CNc2nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)CC1 | BRD4 | 0 |
182,291,275 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Cc1cc(C)nc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)n1 | HSA | 0 |
92,300,195 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | NC/C=C/Br | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NC/C=C/Br)nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)n1 | sEH | 0 |
282,523,046 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | NCC1CS(=O)(=O)c2ccccc21 | Cc1cc(CNc2nc(NCC3CS(=O)(=O)c4ccccc43)nc(N3CSC[C@H]3C(=O)N[Dy])n2)cc(Cl)n1 | sEH | 0 |
171,720,782 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(NCc2noc(C3CCOCC3)n2)nc(Nc2cc(Cl)ncc2C(=O)N[Dy])n1 | sEH | 0 |
35,748,749 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Nc1ccc(-n2cncn2)cc1 | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(Nc3ccc(-n4cncn4)cc3)nc(N[C@@H](Cc3ccc(OC)c(OC)c3)C(=O)N[Dy])n2)n1 | sEH | 0 |
16,079,733 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | NCc1cccnc1N1CCC(C(N)=O)CC1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(NCc3cccnc3N3CCC(C(N)=O)CC3)n2)[C@H](C(=O)N[Dy])C1 | BRD4 | 0 |
273,075,927 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | N#Cc1ccc(Nc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)c([N+](=O)[O-])c1 | BRD4 | 0 |
209,988,718 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3cccc(C(=O)N[Dy])c3)n2)cc1Cl | HSA | 0 |
215,279,989 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | NCCOc1cccnc1 | O=C(N[Dy])c1c(Nc2nc(NCCOc3cccnc3)nc(NCc3cccc4cc[nH]c34)n2)cccc1[N+](=O)[O-] | HSA | 0 |
176,347,585 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | CCN1C(=O)C[C@H](CNc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)[C@H]1c1ccncc1 | HSA | 0 |
172,575,137 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Nc1ccc2c(c1)oc1ccccc12 | Cc1ncc(Nc2nc(Nc3ccc4c(c3)oc3ccccc34)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)cc1Br | sEH | 0 |
81,629,519 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])C1(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(Nc3ccncc3Cl)n2)CCc2ccccc21 | sEH | 0 |
229,281,528 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
228,303,552 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Nc1ccc(O)cn1 | O=C1NC(=O)[C@H](CCCNc2nc(Nc3ccc(O)cn3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)N1 | BRD4 | 0 |
190,568,100 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cl.NCCCCF | O=C(N[Dy])c1ccc(Nc2nc(NCCCCF)nc(Nc3cccc4ocnc34)n2)c(Cl)c1 | BRD4 | 0 |
145,123,154 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCc3ccccc3COC)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)nc1C | sEH | 0 |
279,290,614 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NCCOc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
243,369,232 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(Nc3cc(Cl)ncc3C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c1 | HSA | 0 |
71,317,759 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cl.NCc1ncon1 | O=C(CC[C@H](Nc1nc(NCc2ccc[n+]([O-])c2)nc(NCc2ncon2)n1)C(=O)N[Dy])OC1CCCCC1 | HSA | 0 |
198,217,969 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(Nc2cnc(Cl)nc2)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | HSA | 0 |
35,454,093 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cl.NCCCCF | Cc1cc(CN)c(C)[nH]1 | COc1ccc(C[C@H](Nc2nc(NCCCCF)nc(NCc3cc(C)[nH]c3C)n2)C(=O)N[Dy])cc1OC | BRD4 | 0 |
33,409,189 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | NCC(O)COc1cccc(Cl)c1Cl | Br.Br.NCC1CCCN1c1cccnn1 | COc1cc(Nc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(NCC3CCCN3c3cccnn3)n2)c(C(=O)N[Dy])cc1OC | HSA | 0 |
274,740,548 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | COC(=O)c1cscc1N.Cl | COc1cc(N)cc(OC)c1 | COC(=O)c1cscc1Nc1nc(Nc2cc(OC)cc(OC)c2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | sEH | 0 |
38,470,792 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | COc1cccc(C(=O)N[Dy])c1Nc1nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)nc(Nc2sc(C)cc2C#N)n1 | HSA | 0 |
87,510,244 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | Nc1nc(Cl)c2cn[nH]c2n1 | Cc1cc(F)cc(Nc2nc(Nc3nc(Cl)c4cn[nH]c4n3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)c1 | HSA | 0 |
53,032,170 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | Nc1nc(F)nc2nc[nH]c12 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCC2(Cc3ccccc3)CC2)nc(Nc2nc(F)nc3nc[nH]c23)n1 | BRD4 | 0 |
175,117,462 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Cl.NCC1CNC(=O)C1 | O=C1CC(CNc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)CN1 | HSA | 0 |
136,723,673 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCC(=O)NCc4ccncc4)nc(Nc4c(C(=O)N[Dy])cc(Cl)c(Br)c4F)n3)sc2c1 | sEH | 0 |
179,411,674 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(NCC3(N4CCOCC4)CC3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)n1 | HSA | 0 |
10,008,675 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(C)(CCN)OC | NCc1cnns1 | C=CC[C@H](Nc1nc(NCCC(C)(OC)OC)nc(NCc2cnns2)n1)C(=O)N[Dy] | BRD4 | 0 |
80,784,242 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | Nc1nc2c(s1)COCC2 | CNC(=O)C(O)CNc1nc(Nc2nc3c(s2)COCC3)nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1 | sEH | 0 |
143,877,488 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | CC1(C)CCOC1CCNc1nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1 | sEH | 0 |
33,739,524 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1ncc(Cl)nc1Cl | Nc1n[nH]c2ncccc12 | COc1cc(Nc2nc(Nc3ncc(Cl)nc3Cl)nc(Nc3n[nH]c4ncccc34)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
45,814,331 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(C)=O | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCC(C)S(C)=O)nc(Nc4c(C(=O)N[Dy])ccc(Br)c4C)n3)sc2c1 | sEH | 0 |
147,640,827 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(NCC3CC4CC3C3CC43)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)nc1Cl | BRD4 | 0 |
68,160,612 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | NCc1ccccc1CN1CCCC1=O | N#Cc1ccc(Nc2nc(NCCNC(=O)c3ccc(Cl)cc3)nc(NCc3ccccc3CN3CCCC3=O)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
4,860,980 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Cl.NCc1ncon1 | C#CC[C@H](Nc1nc(NCc2cccc(-n3ccnn3)c2)nc(NCc2ncon2)n1)C(=O)N[Dy] | sEH | 0 |
104,245,964 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | NCc1ccccc1CN1CCCC1=O | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(NCC23CCCC(CO2)C3)n1 | sEH | 0 |
130,957,028 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | Nc1nc2c(s1)COCC2 | COCOCCCNc1nc(Nc2nc3c(s2)COCC3)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1 | sEH | 0 |
235,330,245 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Nc1cc(F)cc(F)c1 | C#Cc1ccc(Nc2nc(Nc3cc(F)cc(F)c3)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
49,997,010 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | NCCS(=O)Cc1ccccc1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2ccc3ncccc3c2)n1 | BRD4 | 0 |
261,552,614 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Cl.Cl.NCCN1CCS(=O)CC1 | CC1CCCC(CNc2nc(NCCN3CCS(=O)CC3)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)O1 | sEH | 0 |
236,872,362 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Nc1n[nH]c2c(F)c(F)ccc12 | Cn1ccnc1Cn1c(CCCNc2nc(Nc3n[nH]c4c(F)c(F)ccc34)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)nc2c1CCCC2 | BRD4 | 0 |
173,708,994 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(NCCn4cc(C5CC5)nn4)nc(Nc4cc(F)c(F)cc4C(=O)N[Dy])n3)cc12 | BRD4 | 0 |
101,407,502 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | Nc1ncnc2[nH]cnc12 | CCC#CCNc1nc(Nc2ncnc3[nH]cnc23)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | sEH | 0 |
125,940,123 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc(N2CCCC2=O)cc1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc(N3CCCC3=O)cc2)n1 | BRD4 | 0 |
164,631,125 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | Cl.Cl.NCc1cc(Br)cc2cccnc12 | CCON(CC)C(=O)CNc1nc(NCc2cc(Br)cc3cccnc23)nc(Nc2cc(C(=O)N[Dy])ccc2C(=O)O)n1 | sEH | 0 |
293,010,232 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCc2nnc(C3CCOC3)[nH]2)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1 | HSA | 0 |
129,130,685 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Nc1cc(Cl)nnc1Cl | O=C1CC(CNc2nc(Nc3cc(Cl)nnc3Cl)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)CN1 | sEH | 0 |
168,905,808 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(NCC(C)(C)C(=O)N4CCCC4)nc(Nc4cc(Cl)ccc4C(=O)N[Dy])n3)n[nH]c2C1(C)C | BRD4 | 0 |
118,952,299 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | Cc1nnsc1CN | COC(CNc1nc(NCc2snnc2C)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1)C1CCCOC1 | HSA | 0 |
282,380,490 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | Cc1ccsc1CN | COC(CNc1nc(NCc2sccc2C)nc(N2CSC[C@H]2C(=O)N[Dy])n1)C1CCCOC1 | BRD4 | 0 |
73,717 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CCOC(=O)c1nonc1N | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCCN2C(=O)NC(C)(C)C2=O)nc(Nc2nonc2C(=O)OCC)n1 | HSA | 0 |
116,264,713 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NC[C@@H]2CCC(=O)N2)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | HSA | 0 |
173,694,026 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Nc1cccc2ncccc12 | O=C(N[Dy])c1cc(F)c(F)cc1Nc1nc(NCC2CCN(CC(F)F)CC2)nc(Nc2cccc3ncccc23)n1 | sEH | 0 |
82,117,977 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | NCCc1ncc(Br)s1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCCc3ncc(Br)s3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1C | BRD4 | 0 |
186,218,236 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | NCc1c(Br)cncc1Br | O=C(N[Dy])c1ccc(Nc2nc(NCc3c(Br)cncc3Br)nc(Nc3ccnc(-c4ccccc4)c3)n2)cc1F | HSA | 0 |
178,040,155 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | CN1CCN(C(=O)CCN)CC1 | CN1CCN(C(=O)CCNc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)CC1 | HSA | 0 |
186,617,059 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | C[Si](C)(C)C#Cc1ccc(N)cn1 | CS(=O)CC(O)CNc1nc(Nc2ccc(C#C[Si](C)(C)C)nc2)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1 | HSA | 0 |
107,894,984 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCS(C)(=O)=O.Cl | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(NCC(C)(C)CCS(C)(=O)=O)nc(N[C@@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)cc(C(F)(F)F)c2)cn1 | sEH | 0 |
260,564,214 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | COC(=O)c1ccc(N)cc1C | Cn1ccc(N)n1 | COC(=O)c1ccc(Nc2nc(Nc3ccn(C)n3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)cc1C | BRD4 | 0 |
91,947,088 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Cc1ncc(Nc2nc(NCc3cc(Br)cc4cccnc34)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)cc1Br | HSA | 0 |
137,504,254 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(Nc2cccc(F)c2OC)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | HSA | 0 |
237,718,854 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COC1(CN)CCC1 | CC(CCN)S(C)=O | COC1(CNc2nc(NCCC(C)S(C)=O)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)CCC1 | BRD4 | 0 |
230,189,045 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | Nc1c(F)cccc1F | CS(=O)(=O)c1ccc(Nc2nc(Nc3ncc(Br)nc3C(=O)N[Dy])nc(Nc3c(F)cccc3F)n2)cc1 | sEH | 0 |
8,492,302 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(F)c(F)cc1Br | Cc1cc(N)ncn1 | C=CCC[C@@H](Nc1nc(Nc2cc(C)ncn2)nc(Nc2cc(F)c(F)cc2Br)n1)C(=O)N[Dy] | HSA | 0 |
36,141,016 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COC(=O)c1cccc(N)n1 | NCC1(C2CC2)CCCO1 | COC(=O)c1cccc(Nc2nc(NCC3(C4CC4)CCCO3)nc(Nc3ccc(OC)cc3C(=O)N[Dy])n2)n1 | HSA | 0 |
143,454,075 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCC3(N4CCOCC4)CC3)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)sc1Br | BRD4 | 0 |
68,215,996 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCc1nc2ccccc2o1 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1nc(CNc2nc(NCc3nc4ccccc4o3)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)ccc1C(C)O | HSA | 0 |
27,013,937 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(F)c(F)cc1[N+](=O)[O-] | N#Cc1cc(F)ccc1N | COC(=O)CC(Nc1nc(Nc2ccc(F)cc2C#N)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1)C(=O)N[Dy] | sEH | 0 |
129,155,405 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCCC[C@@H]3NC(=O)NC3=O)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)c1 | sEH | 0 |
193,380,145 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(NCC(=O)N2CCCO2)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1 | HSA | 0 |
217,424,715 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(N)=O | Cn1nccc1N | Cn1nccc1Nc1nc(NCCNC(N)=O)nc(Nc2cccnc2C(=O)N[Dy])n1 | BRD4 | 0 |
97,935,457 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(NCCn2cc(C3CC3)nn2)nc(Nc2cccc(-n3cncn3)c2)n1 | HSA | 0 |
216,374,860 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCc1nc2ccccc2s1 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(NCc2nc3ccccc3s2)nc(NCc2cnc3n2CCOC3)n1 | HSA | 0 |
215,357,215 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | Nc1cc(Cl)c([N+](=O)[O-])cn1 | O=C(N[Dy])c1c(Nc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)n2)cccc1[N+](=O)[O-] | HSA | 0 |
201,921,314 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | CS(=O)(=O)c1ccc(N)cc1F | Cc1cc(Nc2nc(Nc3ccc(S(C)(=O)=O)c(F)c3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)ccn1 | sEH | 0 |
201,320,596 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | O=C(N[Dy])c1c(F)ccc(Nc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(Nc3cc(Cl)ccc3F)n2)c1F | HSA | 0 |
102,241,648 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | Cl.NCCOC1CCS(=O)(=O)C1 | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCOC2CCS(=O)(=O)C2)nc(Nc2ccc(N3CCCC3=O)cc2)n1 | HSA | 0 |
141,030,120 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | CCN1CCN(Cc2ccc(N)nc2)CC1 | CCN1CCN(Cc2ccc(Nc3nc(NCc4cc5n(n4)CCCO5)nc(Nc4c(C(=O)N[Dy])cnn4-c4ccc(F)cc4)n3)nc2)CC1 | BRD4 | 0 |
185,045,893 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc4scnc4c3)nc(Nc3ccc(N4CCCC4=O)cc3)n2)cc1Cl | HSA | 0 |
182,929,037 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Cc1c(Br)cncc1CN.Cl.Cl | Cc1c(Br)cncc1CNc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2cccc3[nH]ccc23)n1 | sEH | 0 |
230,171,634 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cc1nncn1CCCN.Cl | COc1cncc(Nc2nc(NCCCn3cnnc3C)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
206,850,430 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | Cl.NCc1noc2ccc(F)cc12 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCc4noc5ccc(F)cc45)nc(Nc4ccc(OC(F)F)cc4)n3)ccc2c1 | HSA | 0 |
236,427,362 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | C=C1CCC(CN)CC1.Cl | COc1ncccc1N | C=C1CCC(CNc2nc(Nc3cccnc3OC)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)CC1 | sEH | 0 |
45,397,950 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(C2CC2)CCCO1 | Nc1cnccn1 | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(NCC2(C3CC3)CCCO2)nc(Nc2cnccn2)n1 | BRD4 | 0 |
291,691,613 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)cc1C(F)(F)F | sEH | 0 |
17,151,708 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccc(C(F)(F)F)c1 | Cc1cnc(Cl)nc1N | Cc1cnc(Cl)nc1Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 0 |
22,607,182 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | NCc1ccccc1N1CCOCC1 | CC(=O)c1ccc(N)c(F)c1 | CCOc1cc(Nc2nc(NCc3ccccc3N3CCOCC3)nc(Nc3ccc(C(C)=O)cc3F)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 0 |
184,782,119 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | NCCc1nccc(C2CC2)n1 | O=C(N[Dy])c1ccc(Nc2nc(NCCc3nccc(C4CC4)n3)nc(NCc3cocn3)n2)cc1Cl | sEH | 0 |
87,120,641 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])[C@H](Nc1nc(Nc2ncc(F)cn2)nc(Nc2nc3ccc(Cl)cc3s2)n1)C1CCCCC1 | sEH | 0 |
104,349,461 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Nc1nccc(=O)[nH]1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2nccc(=O)[nH]2)n1 | sEH | 0 |
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