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 |
|---|---|---|---|---|---|---|
187,976,766 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | NCCC(O)C1CCCC1 | O=C(N[Dy])c1ccc(Nc2nc(NCCC3CC3)nc(NCCC(O)C3CCCC3)n2)cc1 | BRD4 | 0 |
129,119,979 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | O=C(NCCCNc1nc(NCC2CCC3(CCC3)CO2)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1)c1ccc(F)cc1 | BRD4 | 0 |
116,110,512 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | NCc1ccon1 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(NCc2ccon2)nc(NC[C@@H]2CCCO2)n1 | BRD4 | 0 |
142,365,285 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Cl.NCC1C=CCC1 | O=C(N[Dy])c1cnn(CCO)c1Nc1nc(NCC2C=CCC2)nc(NCC2(N3CCOCC3)CC2)n1 | BRD4 | 0 |
108,520,329 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(NCc2ncon2)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 0 |
43,994,466 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccncc1N | Nc1cc(-c2ccccc2)[nH]n1 | Cc1ccncc1Nc1nc(Nc2cc(-c3ccccc3)[nH]n2)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | BRD4 | 0 |
105,718,951 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Cl.NCCc1ccno1 | CC(C)Cn1cnc2c(Nc3nc(NCCc4ccno4)nc(N[C@@H](Cc4cccs4)C(=O)N[Dy])n3)nc3ccccc3c21 | HSA | 0 |
16,207,812 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1ccc2c(c1)CCC2=O | Nc1nc2ccccc2[nH]1 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(Nc3ccc4c(c3)CCC4=O)nc(Nc3nc4ccccc4[nH]3)n2)[C@H](C(=O)N[Dy])C1 | BRD4 | 0 |
157,153,199 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Nc1ccc(F)cc1F | COc1ccc(Nc2nc(Nc3ccc(F)cc3F)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)cn1 | sEH | 0 |
30,967,896 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.Cl.NCC1(c2ccncc2)CC1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(NCC3(c4ccncc4)CC3)n2)cn1 | BRD4 | 0 |
109,848,078 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(Nc2ccc(F)c(Cl)c2F)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | BRD4 | 0 |
272,354,878 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(Nc3nccnc3Cl)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c(C)c1Cl | HSA | 0 |
248,006,947 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Nc1ccc(Cl)nc1 | N#Cc1c(F)cccc1Nc1nc(Nc2ccc(Cl)nc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | HSA | 0 |
127,403,173 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2nc(-c3ccc(F)cc3)cs2)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | HSA | 0 |
15,631,167 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cc1cc(N)on1 | Cc1cccc(CCCN)n1 | Cc1cc(Nc2nc(NCCCc3cccc(C)n3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)on1 | BRD4 | 0 |
40,300,230 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ncnc2c1ncn2C1CCCCO1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3cccc(OC)c3C(=O)N[Dy])nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)nc1C | BRD4 | 0 |
175,278,030 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3ccc4c(c3)OCCCO4)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)[nH]1 | BRD4 | 0 |
208,716,610 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Cl.NCC(=O)NC1CCC1 | O=C(CNc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1)NC1CCC1 | HSA | 0 |
236,838,689 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1cnc(Cl)cc1N | Cl.NCCOCC(F)F | Cc1cnc(Cl)cc1Nc1nc(NCCOCC(F)F)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | sEH | 0 |
162,668,461 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | COc1ccncc1CN | COc1ccncc1CNc1nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)nc(Nc2sc(C)cc2C#N)n1 | HSA | 0 |
139,037,577 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(Nc2ccc(O)cc2Cl)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | BRD4 | 0 |
91,561,749 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | CN(C)C1(CN)CCSC1 | CC(CNc1nc(NCC2(N(C)C)CCSC2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1)OC(C)(C)C | BRD4 | 0 |
98,802,073 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCC3CCC(F)(F)CC3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)[nH]c1=O | HSA | 0 |
4,005,877 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | CCOC(=O)c1c[nH]nc1N | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCC2(Cc3ccccc3)CC2)nc(Nc2n[nH]cc2C(=O)OCC)n1 | HSA | 0 |
77,059,502 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | Cl.NCC1CCCOC1 | O=C(N[Dy])C1(Nc2nc(NCc3c(Br)cncc3Br)nc(NCC3CCCOC3)n2)CCC1 | sEH | 0 |
280,469,389 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCCN2CCS(=O)CC2)nc(N2CCC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
234,153,230 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccnc(-c2ccccc2)c1 | NCC1CCN(c2ccncc2)CC1 | O=C(N[Dy])C1CCN(c2nc(NCC3CCN(c4ccncc4)CC3)nc(Nc3ccnc(-c4ccccc4)c3)n2)C1 | sEH | 0 |
13,736,689 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1nc(-c2ccco2)n[nH]1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 0 |
90,479,869 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Nc1ncc(F)cc1[N+](=O)[O-] | CC(CNc1nc(Nc2ncc(F)cc2[N+](=O)[O-])nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1)S(N)(=O)=O | HSA | 0 |
234,691,756 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1sc(N)c(C#N)c1C | Nc1cc(=O)[nH]c(=O)[nH]1 | Cc1sc(Nc2nc(Nc3cc(=O)[nH]c(=O)[nH]3)nc(N3CC(C(=O)N[Dy])C3)n2)c(C#N)c1C | HSA | 0 |
137,844,889 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(NCC2CCOC3(CCOCC3)C2)nc(Nc2nc3nc[nH]c3c(=O)[nH]2)n1 | HSA | 0 |
132,593,261 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCCCCN3CCCC3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1C | sEH | 0 |
285,663,007 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | CSc1ccc(CN)o1.Cl | COCC1(CNc2nc(NCc3ccc(SC)o3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)CCCCC1 | HSA | 0 |
46,981,180 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | Cc1n[nH]c(N)c1C | CCn1cc2cc(Nc3nc(Nc4cc(C(=O)N[Dy])c(Br)cc4C)nc(Nc4[nH]nc(C)c4C)n3)ccc2n1 | HSA | 0 |
213,700,567 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | Nc1cncc(F)c1 | CN1CCN(c2ccc(Nc3nc(Nc4cncc(F)c4)nc(Nc4cccc(I)c4C(=O)N[Dy])n3)cc2F)CC1 | HSA | 0 |
288,038,151 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(N)c1 | Nc1ncnc(Cl)c1Cl | Cc1ccnc(Nc2nc(Nc3ncnc(Cl)c3Cl)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
81,435,016 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])C1(Nc2nc(NCc3cccc4c3OCO4)nc(Nc3nc4cccc(Br)n4n3)n2)CCc2ccccc21 | HSA | 0 |
254,538,099 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Cl.NCCc1ccno1 | Cn1cncc1C(CNc1nc(NCCc2ccno2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1)N1CCCC1 | BRD4 | 0 |
182,138,353 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | N#Cc1cncnc1N | COC(=O)c1cscc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2ncncc2C#N)n1 | HSA | 0 |
214,249,758 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Nc1ncc(Cl)cc1F | N#Cc1ccc(Nc2nc(Nc3cccc(I)c3C(=O)N[Dy])nc(Nc3ncc(Cl)cc3F)n2)c([N+](=O)[O-])c1 | BRD4 | 0 |
216,875,120 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | Nc1ccc2c(c1)C(=O)CCC2 | CC(O)CCNc1nc(Nc2ccc3c(c2)C(=O)CCC3)nc(Nc2cccnc2C(=O)N[Dy])n1 | sEH | 0 |
8,902,505 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1OC | Cl.NCCC1CC2(CCC2)CO1 | C=CC[C@@H](Nc1nc(NCCC2CC3(CCC3)CO2)nc(Nc2ccc(C(=O)OC)c(OC)c2)n1)C(=O)N[Dy] | sEH | 0 |
129,862,729 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | COc1ccccc1-c1nnc(N)s1 | COCC1(CNc2nc(Nc3nnc(-c4ccccc4OC)s3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)CCCCC1 | HSA | 0 |
23,480,912 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | NC1COC1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCC[C@@H]2NC(=O)NC2=O)nc(NC2COC2)n1 | sEH | 0 |
215,183,323 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(N[Dy])c1c(Nc2nc(NCC3(F)CCOC3)nc(Nc3cc(=O)[nH]c(=S)[nH]3)n2)cccc1[N+](=O)[O-] | HSA | 0 |
242,121,817 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | COc1ccc(Cl)c(N)c1.Cl | Nc1cc(Cl)nnc1Cl | COc1ccc(Cl)c(Nc2nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)nc(Nc3cc(Cl)nnc3Cl)n2)c1 | HSA | 0 |
177,871,950 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)n1 | Nc1cc(C(F)(F)F)cnc1Cl | COc1ccnc(Nc2nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)n1 | BRD4 | 0 |
104,984,432 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | NCc1sncc1Br | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCc2sncc2Br)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | sEH | 0 |
227,809,113 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | CC1(C)CC(CN)C(C)(C)O1 | CCOC(=O)c1cncnc1Nc1nc(NCC2CC(C)(C)OC2(C)C)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | BRD4 | 0 |
169,201,499 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Nc1nc(Br)cn2ccnc12 | Cc1c(Br)cccc1Nc1nc(Nc2cc(Cl)ccc2C(=O)N[Dy])nc(Nc2nc(Br)cn3ccnc23)n1 | sEH | 0 |
24,686,582 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | N#Cc1ncc(N)cc1C(F)(F)F | Cc1cc(CN)cc(Cl)n1.Cl.Cl | CCc1cccc(Nc2nc(NCc3cc(C)nc(Cl)c3)nc(Nc3cnc(C#N)c(C(F)(F)F)c3)n2)c1C(=O)N[Dy] | sEH | 0 |
49,561,724 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | NCC1CCCCC(F)(F)C1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCC(=O)NC2(C#N)CC2)nc(NCC2CCCCC(F)(F)C2)n1 | sEH | 0 |
69,817,537 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CCC#CCN | NCCN1CC[C@@H](O)C1 | CCC#CCNc1nc(NCCN2CC[C@@H](O)C2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(C#N)c2)n1 | HSA | 0 |
127,212,204 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c(F)cccc1F | NCC1CN2CCN1CC2 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCC2CN3CCN2CC3)nc(Nc2c(F)cccc2F)n1 | BRD4 | 0 |
22,051,739 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | COc1ccc(N)c(Cl)c1 | NCCS(=O)Cc1ccccc1 | CCOc1cc(Nc2nc(NCCS(=O)Cc3ccccc3)nc(Nc3ccc(OC)cc3Cl)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
148,617,933 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4sc(C)c(C)c4C#N)nc(Nc4c(F)cc(Br)cc4C(=O)N[Dy])n3)sc2c1 | BRD4 | 0 |
71,083,802 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | COc1ccc(N)cc1OC | CC1CCCC(CN)O1 | COc1ccc(Nc2nc(NCC3CCCC(C)O3)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)cc1OC | sEH | 0 |
201,546,337 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | COc1ccccc1OCCCCN | COc1ccccc1OCCCCNc1nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)nc(Nc2ncncc2Br)n1 | HSA | 0 |
120,370,770 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | NCC[C@@H]1COC[C@H]1O | N#CC1(NC(=O)CNc2nc(NCC[C@@H]3COC[C@H]3O)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
285,096,908 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Nc1ncc(-c2ccccc2)s1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCC2(O)CCSC2)nc(Nc2ncc(-c3ccccc3)s2)n1 | sEH | 0 |
87,070,670 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Cc1ccc2cccc(N)c2n1 | Cc1ccc2cccc(Nc3nc(Nc4ccncc4Cl)nc(N[C@@H](C(=O)N[Dy])C4CCCCC4)n3)c2n1 | sEH | 0 |
8,079,572 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Nc1cccc(OC(F)F)c1 | C=CCC[C@@H](Nc1nc(NCCc2nc(-c3ccccc3)c(C)s2)nc(Nc2cccc(OC(F)F)c2)n1)C(=O)N[Dy] | sEH | 0 |
88,355,434 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Cc1nc(CN)oc1C.Cl.Cl | CCOC(CNc1nc(NCc2nc(C)c(C)o2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1)CN(C)C | HSA | 0 |
53,756,735 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cc1cc(N)ncc1Cl | CC1(CN)CCC2(CC1)OCCO2 | Cc1cc(Nc2nc(NCC3(C)CCC4(CC3)OCCO4)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)ncc1Cl | sEH | 0 |
194,194,620 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | Nc1cc(Br)cn2ccnc12 | COc1ccc(Nc2nc(Nc3ccc(C(=O)N[Dy])cn3)nc(Nc3cc(Br)cn4ccnc34)n2)cc1Cl | BRD4 | 0 |
233,717,260 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCC1CCCC2(CCC2)C1O | Nc1n[nH]c2c(F)c(F)ccc12 | O=C(N[Dy])C1CCN(c2nc(NCC3CCCC4(CCC4)C3O)nc(Nc3n[nH]c4c(F)c(F)ccc34)n2)C1 | HSA | 0 |
279,615,119 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | NCc1nc2ccccc2s1 | N#Cc1ccc(Nc2nc(NCc3nc4ccccc4s3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)cc1C(F)(F)F | sEH | 0 |
254,805,206 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.NCC(=O)N1CCCO1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCC(=O)N2CCCO2)nc(Nc2ccc3c(c2)CNCC3)n1)N[Dy] | sEH | 0 |
284,181,422 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(Nc2ccc(F)nc2)n1 | sEH | 0 |
176,765,941 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Cc1sc(N)c(C#N)c1C | COc1ccc(Nc2nc(Nc3cc(I)ccc3C(=O)N[Dy])nc(Nc3sc(C)c(C)c3C#N)n2)cn1 | HSA | 0 |
174,125,535 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Nc1ncc(Cl)c(Cl)n1 | O=C(N[Dy])c1cc(F)c(F)cc1Nc1nc(Nc2ccc(Cl)cn2)nc(Nc2ncc(Cl)c(Cl)n2)n1 | BRD4 | 0 |
199,141,661 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(Cl)ccc4F)nc(Nc4ccc(Cl)cc4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 0 |
291,023,815 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | COc1ccc(N)cc1Cl.Cl | CCSCCNc1nc(Nc2ccc(OC)c(Cl)c2)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
119,113,971 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cnc1Br | NCCc1ccc(N2CCOCC2)c(F)c1 | Cc1cc(Nc2nc(NCCc3ccc(N4CCOCC4)c(F)c3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)cnc1Br | BRD4 | 0 |
180,483,047 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)nc(Nc3cnc(C#N)c(C(F)(F)F)c3)n2)cc1Cl | sEH | 0 |
212,634,573 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | Nc1nc(=O)[nH]cc1Br | COC(=O)c1ccc(Nc2nc(Nc3cccc(F)c3C(=O)N[Dy])nc(Nc3nc(=O)[nH]cc3Br)n2)cc1C | BRD4 | 0 |
226,858,725 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)cc(OC)c1 | COc1ccc2nc(N)sc2c1 | COc1cc(Nc2nc(Nc3nc4ccc(OC)cc4s3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)cc(OC)c1 | BRD4 | 0 |
185,568,837 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cc1cc(F)ncc1CNc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(Nc2ccc(C(=O)N[Dy])c(F)c2)n1 | BRD4 | 0 |
143,410,610 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cn1ncc2cc(N)ccc21 | Nc1ccc2c(c1)COC2=O | Cn1ncc2cc(Nc3nc(Nc4ccc5c(c4)COC5=O)nc(Nc4c(C(=O)N[Dy])sc5ncccc45)n3)ccc21 | sEH | 0 |
277,702,071 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | NCC(c1cccs1)N1CCOCC1 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCC(c2cccs2)N2CCOCC2)nc(Nc2cccc(-n3cncn3)c2)n1)N[Dy] | BRD4 | 0 |
264,384,981 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(NCC3(CO)CCOC3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)nc1Cl | BRD4 | 0 |
7,567,271 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2ccc(F)cc2)cs1 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | C=CCC(Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1)C(=O)N[Dy] | sEH | 0 |
119,993,217 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccccc2N)CC1 | C[Si](C)(C)C#Cc1ccc(N)cn1 | CN1CCN(Cc2ccccc2Nc2nc(Nc3ccc(C#C[Si](C)(C)C)nc3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
197,357,955 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Cl.NCC(F)(F)C(F)(F)F | CN1CCO[C@@H](CNc2nc(NCC(F)(F)C(F)(F)F)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)[C@@H]1c1cnn(C)c1 | BRD4 | 0 |
294,448,477 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cnc(CN)cn1.Cl.Cl | Cl.Cl.NCc1cc(Br)cc2cccnc12 | COc1cnc(CNc2nc(NCc3cc(Br)cc4cccnc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cn1 | HSA | 0 |
197,530,568 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | Cc1c(Br)cccc1Nc1nc(NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | sEH | 0 |
7,427,617 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(CC2COC(=O)N2)cc1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | C=CCC(Nc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)n1)C(=O)N[Dy] | HSA | 0 |
43,070,506 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.NCC=C(Cl)Cl | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCC=C(Cl)Cl)nc(Nc4cnc(SC)nc4C(=O)N[Dy])n3)n2n1 | HSA | 0 |
104,416,181 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)n1 | sEH | 0 |
6,493,362 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(Cl)ncc1Cl | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | C=CCC(CC=C)(Nc1nc(Nc2nc(Cl)ncc2Cl)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)C(=O)N[Dy] | BRD4 | 0 |
21,076,452 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)nnc1Cl | NCC1CC2(CC2)CO1 | CCCCC(Nc1nc(NCC2CC3(CC3)CO2)nc(Nc2cc(C)c(Cl)nn2)n1)C(=O)N[Dy] | BRD4 | 0 |
66,066,557 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | sEH | 0 |
53,077,038 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | N#Cc1cccc(N)n1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCNC(=O)c2cccnc2)nc(Nc2cccc(C#N)n2)n1 | BRD4 | 0 |
33,636,206 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1ccc2c(c1)CC(=O)N2 | Cl.Cn1cc(N)ccc1=O | COc1cc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(Nc3ccc(=O)n(C)c3)n2)c(C(=O)N[Dy])cc1OC | sEH | 0 |
213,294,515 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=C(N[Dy])c1c(F)cccc1Nc1nc(Nc2nc3nc[nH]c3c(=O)[nH]2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | sEH | 0 |
290,952,650 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Cl.Cl.NCC1(c2ccncc2)CC1 | CC(CNc1nc(NCC2(c3ccncc3)CC2)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1)c1c(Cl)cccc1Cl | sEH | 0 |
40,546,192 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | CC1(C)CC(CCN)C(=O)N1.Cl | COc1cc(Br)ccc1Nc1nc(NCCC2CC(C)(C)NC2=O)nc(Nc2c(C(=O)N[Dy])ccnc2OC)n1 | HSA | 0 |
266,150,676 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | Cc1nn(CCN)c(C)c1Cl | CSSCCNc1nc(NCCn2nc(C)c(Cl)c2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | BRD4 | 0 |
83,852,654 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncc(F)cn3)n2)nc1 | sEH | 0 |
67,209,596 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCC12CCCC(CO1)C2 | NCc1ccncn1 | N#Cc1ccc(C[C@H](Nc2nc(NCc3ccncn3)nc(NCC34CCCC(CO3)C4)n2)C(=O)N[Dy])cc1 | sEH | 0 |
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