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 |
|---|---|---|---|---|---|---|
71,416,755 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | Cl.NCCn1cnc2sccc2c1=O | O=C(CC[C@H](Nc1nc(NCCCNC(=O)c2ccc(F)cc2)nc(NCCn2cnc3sccc3c2=O)n1)C(=O)N[Dy])OC1CCCCC1 | BRD4 | 0 |
73,828,124 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | CC(C)(CN)CCS(C)(=O)=O.Cl | CC(C)(CCS(C)(=O)=O)CNc1nc(NCc2ccncn2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
54,334,580 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ccc2c(c1)C(=O)CCC2 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2ccc3c(c2)C(=O)CCC3)nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)n1 | sEH | 0 |
272,025,563 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | C#Cc1ccc(N)cc1 | C#Cc1ccc(Nc2nc(NCC34CCCC(CO3)C4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)cc1 | sEH | 0 |
68,648,104 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | C=C(Cl)CN.Cl | COC(=O)c1ccc(N)cc1O | C=C(Cl)CNc1nc(Nc2ccc(C(=O)OC)c(O)c2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | HSA | 0 |
129,147,470 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)CCC1 | sEH | 0 |
177,388,343 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cc1ccnc(Cl)c1N | Cc1ccnc(Cl)c1Nc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | sEH | 0 |
57,102,508 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1nncn1CCCN.Cl | Nc1nc2nc[nH]c2c(=O)[nH]1 | Cc1ccc(C[C@H](Nc2nc(NCCCn3cnnc3C)nc(Nc3nc4nc[nH]c4c(=O)[nH]3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
10,288,513 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCn1cccnc1=O | NCc1ccccc1CN1CCCC1=O | C=CC[C@H](Nc1nc(NCCn2cccnc2=O)nc(NCc2ccccc2CN2CCCC2=O)n1)C(=O)N[Dy] | HSA | 0 |
21,918,390 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | CCSC1CCC1(O)CN | CS(=O)C1(CN)CCC1 | CCOc1cc(Nc2nc(NCC3(O)CCC3SCC)nc(NCC3(S(C)=O)CCC3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
282,881,266 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4ccc(C#N)cc4[N+](=O)[O-])nc(N4CSC[C@H]4C(=O)N[Dy])n3)cc12 | HSA | 0 |
157,692,302 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | NCC(c1cccc(F)c1)N1CCOCC1 | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(NCC(c2cccc(F)c2)N2CCOCC2)n1 | sEH | 0 |
57,053,813 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Nc1n[nH]c2cc(F)ccc12 | Cc1ccc(C[C@H](Nc2nc(Nc3nc(C)ccc3[N+](=O)[O-])nc(Nc3n[nH]c4cc(F)ccc34)n2)C(=O)N[Dy])cc1 | sEH | 0 |
79,962,342 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(NCc3nc(C)c(C)s3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)ccc1C(C)O | BRD4 | 0 |
161,562,737 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | CCC(CC)(CN)OC | CCC(CC)(CNc1nc(NCc2ccc(SC)c(C#N)c2)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1)OC | sEH | 0 |
262,553,961 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cccc2oc(CCNc3nc(Nc4nncs4)nc(N4CCC[C@H]4CC(=O)N[Dy])n3)nc12 | BRD4 | 0 |
251,045,346 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(NCC2CCNC(=O)C2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | BRD4 | 0 |
43,773,268 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1nc(Cl)c(Cl)nc1N | CC(CN)Cn1cccn1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCC(C)Cn2cccn2)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | HSA | 0 |
190,627,145 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)nc1Cl | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3Cl)nc(Nc3ncc(Cl)nc3Cl)n2)cn1 | sEH | 0 |
263,957,198 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1nc(Cl)c2cc[nH]c2n1 | CS(=O)(=O)NC1CCCC1CNc1nc(Nc2nc(Cl)c3cc[nH]c3n2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | sEH | 0 |
68,319,020 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCCC1SCCS1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(NCCC4SCCS4)nc(Nc4ccc(C#N)cc4C(=O)N[Dy])n3)c2cc1OC | sEH | 0 |
80,978,972 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | Cc1cc(F)cc(Nc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)c1 | sEH | 0 |
136,276,728 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Cl.NCc1nnc2c(=O)[nH]ccn12 | CCN(CCCNc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1)S(C)(=O)=O | BRD4 | 0 |
202,403,719 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(CO)ccn1 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(Nc4cc(CO)ccn4)nc(Nc4ccc(F)cc4C(=O)N[Dy])n3)ccc2O1 | HSA | 0 |
22,322,277 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.N#CC1(NC(=O)CN)CC1 | COC(=O)c1cc(N)cs1 | CCOc1cc(Nc2nc(NCC(=O)NC3(C#N)CC3)nc(Nc3csc(C(=O)OC)c3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
252,719,542 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(Nc3ncc(Cl)cc3Cl)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)c(=O)[nH]1 | HSA | 0 |
55,680,842 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCOC(CN)CN(C)C | Nc1ccc(Cl)cc1F | CCOC(CNc1nc(Nc2ccc(Cl)cc2F)nc(NC(CC(=O)N[Dy])c2ccc(C)cc2)n1)CN(C)C | sEH | 0 |
155,624,426 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | N#Cc1c(N)sc2c1CCCC2 | N#Cc1c(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)sc2c1CCCC2 | sEH | 0 |
129,213,727 | O=C(N[C@H]1C=C[C@@H](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(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)c1 | HSA | 0 |
220,448,792 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Cc1ccc(N)cc1Br | Cc1cc(Nc2nc(Nc3ccc(C)c(Br)c3)nc(Nc3cncc(C(=O)N[Dy])n3)n2)ncc1Cl | sEH | 0 |
242,787,869 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1ccc(N2CCOCC2)cn1 | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(Nc3ccc(N4CCOCC4)cn3)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)n1C | sEH | 0 |
192,548,684 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Cc1cc(N)ccn1 | Cc1cc(Nc2nc(NCc3c[nH]c4ccccc34)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)ccn1 | sEH | 0 |
212,708,433 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cl.Cl.NCc1ccc[n+]([O-])c1 | COc1ccc(CNc2nc(NCc3ccc[n+]([O-])c3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 0 |
281,924,920 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(Nc3c4ccccc4nc4ccccc34)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)cnc1Br | HSA | 0 |
25,617,999 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cl.NCC1CC(CC(N)=O)CO1 | CS(=O)CC(O)CN.Cl | CN(c1nc(NCC(O)CS(C)=O)nc(NCC2CC(CC(N)=O)CO2)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | BRD4 | 0 |
160,031,921 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2ccc3ncccc3c2)n1 | sEH | 0 |
54,958,492 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cccnc1=O | Nc1cnccn1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCn2cccnc2=O)nc(Nc2cnccn2)n1 | HSA | 0 |
243,995,153 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Nc1cc2cccnc2c2ncccc12 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(Nc2nc(F)cc(F)n2)nc(Nc2cc3cccnc3c3ncccc23)n1)N[Dy] | sEH | 0 |
185,171,955 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(-c2ccccc2)s1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3ncc(-c4ccccc4)s3)n2)s1 | BRD4 | 0 |
73,204,319 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | C=CCSCCN | C=CCSCCNc1nc(NCC(OC)C2CCOC2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
156,597,818 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(NCc2cc(F)cc(F)c2)nc(NCC2CCN(c3ccc(Br)cc3)C2)n1 | sEH | 0 |
279,877,905 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(Nc3ccc4ncoc4c3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
132,890,647 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(Nc2ncccc2C=O)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | HSA | 0 |
30,611,881 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CCOC(=O)c1cnc(SC)nc1N | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3cnc(OC)cc3C(=O)N[Dy])nc(Nc3nc(SC)ncc3C(=O)OCC)n2)[nH]1 | HSA | 0 |
104,824,560 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | NCc1cc2c(s1)CCSC2 | COc1cc(C#N)c(F)cc1Nc1nc(NCc2cc3c(s2)CCSC3)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | BRD4 | 0 |
240,155,386 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCCN1CCNC(=O)C1 | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NCCCN3CCNC(=O)C3)nc(NCC(=O)N[Dy])n2)c(Br)n1 | HSA | 0 |
164,478,136 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3ncc(F)cn3)n2)c1 | HSA | 0 |
251,022,245 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | Cc1nnc(CCCNc2nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)s1 | sEH | 0 |
189,261,480 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCCN1CC[C@@H](O)C1 | NCc1nc2ccccc2s1 | O=C(N[Dy])c1ccc(Nc2nc(NCCN3CC[C@@H](O)C3)nc(NCc3nc4ccccc4s3)n2)c(C(F)(F)F)c1 | BRD4 | 0 |
142,094,371 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | NCCc1ccncc1F | O=C(N[Dy])c1cnn(CCO)c1Nc1nc(NCCc2ccncc2F)nc(NCC2CCN(CC(F)F)CC2)n1 | HSA | 0 |
114,676,631 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(Nc2cnc(OC)cn2)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1 | sEH | 0 |
137,007,561 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cl.NCc1nc2ccccc2o1 | NC(=O)C1CCN(c2ncccc2CNc2nc(NCc3nc4ccccc4o3)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)CC1 | BRD4 | 0 |
109,620,222 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCCS(=O)(=O)C2CCOCC2)nc(Nc2ccc(O)cc2Cl)n1 | BRD4 | 0 |
247,762,804 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)n1 | HSA | 0 |
161,730,422 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | COc1cccc(N)n1 | COc1cccc(Nc2nc(NCc3cc(Br)cc4cccnc34)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)n1 | sEH | 0 |
32,696,081 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | C=CCNC(=O)CN.Cl | Nc1ccc2c(c1)COC2=O | C=CCNC(=O)CNc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2cc(OC)c(OC)cc2C(=O)N[Dy])n1 | sEH | 0 |
272,173,973 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cc1F | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ccc(Cl)cc2F)n1)N[Dy] | sEH | 0 |
58,467,584 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NC1COC1 | COc1ccncc1CN | COc1ccncc1CNc1nc(Nc2ccc(C)cc2C(=O)N[Dy])nc(NC2COC2)n1 | sEH | 0 |
225,718,498 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)n1 | HSA | 0 |
218,039,886 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | Cl.NCC1C=CCC1 | CN(CC(F)(F)F)C(=O)CNc1nc(NCC2C=CCC2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
193,135,168 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCc1ccc(F)nc1 | COc1cncc(Nc2nc(NCc3ccc(F)nc3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)n1 | HSA | 0 |
64,736,050 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Nc1nc2c(Br)cccc2s1 | Cn1ccnc1Cn1c(CCCNc2nc(Nc3nc4c(Br)cccc4s3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)nc2c1CCCC2 | HSA | 0 |
111,816,036 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | N#Cc1ccsc1N | Cn1nccc1CNc1nc(Nc2sccc2C#N)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | BRD4 | 0 |
221,350,852 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1O | NCc1nc2c(s1)CCCC2 | COC(=O)c1ccc(Nc2nc(NCc3nc4c(s3)CCCC4)nc(Nc3cnccc3C(=O)N[Dy])n2)cc1O | HSA | 0 |
72,711,808 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | CC(C)(CN)CCS(C)(=O)=O.Cl | CC(C)(CCS(C)(=O)=O)CNc1nc(NCc2cc(F)cc(F)c2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
194,722,125 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(NCc3c(Br)cncc3Br)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)cc1 | BRD4 | 0 |
137,176,514 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | CN1CCN(CCN)CC1 | CN1CCN(CCNc2nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)nc(Nc3cccc4ocnc34)n2)CC1 | sEH | 0 |
278,481,529 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCc1nc2ccccc2o1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(Cc1ccc(Nc2nc(NCc3nc4ccccc4o3)nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)cc1)N[Dy] | HSA | 0 |
269,634,930 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | COC(CN)CC(N)=O.Cl | COC(CNc1nc(NCc2ccc(C#N)cn2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1)CC(N)=O | BRD4 | 0 |
134,353,364 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | Cc1cc(Cl)nnc1Nc1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
117,156 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1ncco1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2ncco2)nc(Nc2cccnc2C(=O)OCC)n1 | BRD4 | 0 |
96,562,584 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ncc2cc(N)ccc21 | NCCc1ncc(Br)s1 | Cn1ncc2cc(Nc3nc(NCCc4ncc(Br)s4)nc(N[C@@H](Cc4ccc(Cl)cc4Cl)C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
46,084,751 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(C#C[Si](C)(C)C)nc2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1 | sEH | 0 |
427,419 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | CN1CCN(Cc2cccc(N)c2)CC1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2cccc(CN3CCN(C)CC3)c2)nc(Nc2cnc(C)cn2)n1 | BRD4 | 0 |
170,756,465 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Nc1ccc(F)c(Cl)c1 | O=C(N[Dy])c1nc(Cl)cc(Nc2nc(NCc3c[nH]c4ccccc34)nc(Nc3ccc(F)c(Cl)c3)n2)c1Cl | sEH | 0 |
194,699,873 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | CCOC(=O)c1cnc(SC)nc1N | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCCCCN2CCCC2)nc(Nc2ccc(C(=O)N[Dy])cn2)n1 | sEH | 0 |
189,485,556 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | NC[C@]1(CO)COC[C@H]2CCCN21 | O=C(N[Dy])c1ccc(Nc2nc(NC[C@]3(CO)COC[C@H]4CCCN43)nc(Nc3cccnc3[N+](=O)[O-])n2)c(C(F)(F)F)c1 | BRD4 | 0 |
263,182,196 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NCc2ccc(-c3nnn[nH]3)cc2)n1)N[Dy] | sEH | 0 |
180,036,948 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Cl.NCC1CCCC2(CCC2)C1O | COc1ccc(O)c(Nc2nc(NCC3CCCC4(CCC4)C3O)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)c1 | BRD4 | 0 |
14,377,054 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | COC1(CN)CCC1 | Nc1nc(Cl)c2[nH]cnc2n1 | COC1(CNc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)CCC1 | HSA | 0 |
47,063,614 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | CC1CN(c2cc(CN)ccn2)CCO1 | COC1(OC)CC(CNc2nc(NCc3ccnc(N4CCOC(C)C4)c3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)C1 | HSA | 0 |
84,553,234 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(NCc3nnc(-c4ccncc4)[nH]3)n2)c(C#N)c1C | HSA | 0 |
57,774,272 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc(C)cc3C(=O)N[Dy])nc(Nc3n[nH]c4c3CN(C(=O)OC(C)(C)C)C4(C)C)n2)cc1 | sEH | 0 |
90,194,192 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | Nc1ncc(Cl)nc1Cl | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(Nc2cc(Cl)nnc2Cl)nc(Nc2ncc(Cl)nc2Cl)n1 | sEH | 0 |
44,631,799 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc(Cl)cc1F | COc1ncccc1N | COc1ncccc1Nc1nc(Nc2ncc(Cl)cc2F)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | HSA | 0 |
43,759,348 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(OC)c(OC)cc1N | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | HSA | 0 |
38,762,879 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | Nc1ccc(Cl)nc1Cl | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCCn2cnnn2)nc(Nc2ccc(Cl)nc2Cl)n1 | sEH | 0 |
238,656,896 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CC(O)(CN)CN1CCOCC1 | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCC(C)(O)CN3CCOCC3)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)n1 | sEH | 0 |
170,341,419 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cl.NCC(F)(F)C1CC1 | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCC(F)(F)C2CC2)nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)n1 | BRD4 | 0 |
84,241,763 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(Cl)c1 | Cl.NCc1ccsc1C(F)(F)F | Cc1cc(Cl)cc(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(NCc3ccsc3C(F)(F)F)n2)c1 | sEH | 0 |
92,750,315 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | CS(=O)C1(CN)CCC1 | CN1CCN(C(=O)CNc2nc(NCC3(S(C)=O)CCC3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)CC1 | sEH | 0 |
185,146,252 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Nc1cncc(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cncc(F)c3)nc(Nc3cncc(Cl)n3)n2)cc1Cl | HSA | 0 |
170,515,715 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCC2CC(C(N)=O)=NO2)nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)n1 | sEH | 0 |
191,944,213 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Nc1nnc(S)s1 | COC(=O)c1cncc(Nc2nc(Nc3nnc(S)s3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)c1 | HSA | 0 |
192,291,223 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(N[Dy])c1ccc(Nc2nc(NCCn3cc(C4CC4)nn3)nc(NCC(=O)N3CCCO3)n2)c(O)c1 | HSA | 0 |
248,330,842 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | NC1COC1 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(Nc2cncc(Cl)n2)nc(NC2COC2)n1)N[Dy] | HSA | 0 |
243,844,050 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cc1F | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3ccc(Cl)cc3F)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)n1 | BRD4 | 0 |
52,342,326 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)NC(=O)NCCN.Cl.Cl | Nc1cn2nc(Cl)ccc2n1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCNC(=O)NC(C)C)nc(Nc2cn3nc(Cl)ccc3n2)n1 | BRD4 | 0 |
242,671,241 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | NCc1cccc(C(F)(F)F)n1 | NCc1cc(C(F)F)on1 | O=C(COc1cccc(-c2csc(Nc3nc(NCc4cc(C(F)F)on4)nc(NCc4cccc(C(F)(F)F)n4)n3)n2)c1)N[Dy] | sEH | 0 |
168,713,219 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cc1ccc2cccc(N)c2n1 | Cc1ccc2cccc(Nc3nc(Nc4cc(Cl)cc(C(=O)N[Dy])c4)nc(Nc4ccc(OC(F)(F)F)c(Cl)c4)n3)c2n1 | sEH | 0 |
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