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 |
|---|---|---|---|---|---|---|
188,586,590 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Cc1ccc(CN)nc1C.Cl.Cl | CCOC(=O)c1cnc(Nc2nc(NCc3ccc(C)c(C)n3)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)cn1 | sEH | 0 |
7,965,733 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(C#N)c(N)s1 | CN1CCN(Cc2ccccc2N)CC1 | C=CCC[C@@H](Nc1nc(Nc2ccccc2CN2CCN(C)CC2)nc(Nc2sc(C)cc2C#N)n1)C(=O)N[Dy] | HSA | 0 |
36,067,723 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCOC(CN)CN(C)C | Cc1cnc(CN)s1 | CCOC(CNc1nc(NCc2ncc(C)s2)nc(Nc2ccc(OC)cc2C(=O)N[Dy])n1)CN(C)C | HSA | 0 |
288,079,003 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | Cn1cncc1CNc1nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
272,383,988 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | CN1CC(CN)CC1=O | C=CCSCCNc1nc(NCC2CC(=O)N(C)C2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 0 |
72,295,489 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(C#N)cc1N | Nc1ccc2nccnc2c1Br | Cc1ccc(C#N)cc1Nc1nc(Nc2ccc3nccnc3c2Br)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
85,650,313 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])[C@H](Nc1nc(Nc2cc(O)ccn2)nc(Nc2cc3cccnc3c3ncccc23)n1)C1CCCC1 | HSA | 0 |
268,401,887 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(Nc3ccc(C)c(Br)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)c(=O)[nH]1 | sEH | 0 |
3,688,738 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | CCN1CCN(Cc2ccc(N)nc2)CC1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCCc2ncc(C)s2)nc(Nc2ccc(CN3CCN(CC)CC3)cn2)n1 | HSA | 0 |
19,866,509 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(CN)c(C)c1OC | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CCC(C)C(Nc1nc(NCc2ccc(OC)c(OC)c2C)nc(NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)n1)C(=O)N[Dy] | sEH | 0 |
127,380,309 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2cn3cccc(F)c3n2)nc(Nc2ccnc(-c3ccccc3)c2)n1 | BRD4 | 0 |
285,366,401 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(Nc3ccncn3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)nc1Cl | sEH | 0 |
57,031,199 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(N)nnc1Cl | Nc1nc2cc(Br)ccn2n1 | Cc1ccc(C[C@H](Nc2nc(Nc3cc(C)c(Cl)nn3)nc(Nc3nc4cc(Br)ccn4n3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
19,194,961 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1noc(C2CCOCC2)n1 | Cn1c(=O)cc(N)[nH]c1=O | CC(OC(C)(C)C)C(Nc1nc(NCc2noc(C3CCOCC3)n2)nc(Nc2cc(=O)n(C)c(=O)[nH]2)n1)C(=O)N[Dy] | HSA | 0 |
223,136,061 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | Cl.NCC1CCOCC12CCCC2 | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(NCC4CCOCC45CCCC5)nc(Nc4ccc(-c5ncc[nH]5)cc4)n3)n2)cc1 | BRD4 | 0 |
198,415,791 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)CCN.Cl | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCCS(=O)CC)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
281,301,323 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Cl.NCCC1CC2(CCC2)CO1 | COC1(OC)CC(CNc2nc(NCCC3CC4(CCC4)CO3)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)C1 | sEH | 0 |
113,785,658 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(NC[C@@H]4CCO[C@H]4c4cn[nH]c4)nc(N[C@H](C(=O)N[Dy])C4CCCCC4)n3)n[nH]c2C1(C)C | sEH | 0 |
228,494,891 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | COCC1(CN)CCCCC1 | COCC1(CNc2nc(NCc3c(F)cccc3N3CCCC3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)CCCCC1 | sEH | 0 |
210,251,957 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3ncccc3CO)n2)cc(Cl)n1 | sEH | 0 |
39,149,939 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | Cc1sc(CN)nc1C(C)C | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2nc(C(C)C)c(C)s2)nc(Nc2cnc(Cl)cc2Cl)n1 | sEH | 0 |
210,979,764 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | NCC1CN2CCN1CC2 | N#Cc1ccc(Nc2nc(NCC3CN4CCN3CC4)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)c([N+](=O)[O-])c1 | BRD4 | 0 |
101,505,093 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | NCc1ccc(F)nc1 | COC(=O)c1ccc(Nc2nc(NCc3ccc(F)nc3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 0 |
142,266,437 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(=O)[nH]c2ccccc12 | NCc1sncc1Br | O=C(N[Dy])c1cnn(CCO)c1Nc1nc(NCc2sncc2Br)nc(NCc2cc(=O)[nH]c3ccccc23)n1 | sEH | 0 |
83,888,725 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Nc1cccc(OCc2ccccc2)c1 | C#Cc1cccc(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(Nc3cccc(OCc4ccccc4)c3)n2)c1 | HSA | 0 |
24,928,152 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc2c(c1)COC2=O | Cc1ccc(C)c(CN)n1 | CCc1cccc(Nc2nc(NCc3nc(C)ccc3C)nc(Nc3ccc4c(c3)COC4=O)n2)c1C(=O)N[Dy] | BRD4 | 0 |
219,928,272 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(Nc2ccc([N+](=O)[O-])c(F)c2)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
84,466,686 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCC=C(Cl)Cl)nc(NCc3cccc(C(=O)N[Dy])c3)n2)c1 | BRD4 | 0 |
160,113,626 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2ncc(Cl)cc2Cl)n1 | sEH | 0 |
196,462,475 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCc3cnc(F)cc3C)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)n[nH]1 | sEH | 0 |
273,484,390 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | HSA | 0 |
255,884,301 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc2[nH]ncc2c1 | Cl.NCc1ccc[nH]c1=O | O=C(C[C@@H](Nc1nc(NCc2ccc[nH]c2=O)nc(Nc2ccc3[nH]ncc3c2)n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 0 |
230,637,907 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCCC(=O)NC3CCCC3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)n1 | HSA | 0 |
256,813,047 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | NC[C@@H]1CCC(=O)N1 | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(NC[C@@H]3CCC(=O)N3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)CC1=O | BRD4 | 0 |
7,984,473 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)cc(Cl)c1 | Cc1cc(N)nn1C | C=CCC[C@@H](Nc1nc(Nc2cc(C)cc(Cl)c2)nc(Nc2cc(C)n(C)n2)n1)C(=O)N[Dy] | BRD4 | 0 |
138,713,504 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Cl.Cl.NCc1ncc[nH]1 | Cc1cc(F)ccc1Nc1nc(NCc2ncc[nH]2)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | sEH | 0 |
230,833,678 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | CC(CN)S(C)=O | CC(CNc1nc(Nc2ccc3c(c2)CCCC3=O)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1)S(C)=O | HSA | 0 |
176,048,105 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Nc1nc(Cl)ncc1Cl | O=C(N[Dy])c1ccc(F)cc1Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(Nc2nc(Cl)ncc2Cl)n1 | sEH | 0 |
13,472,751 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(S(C)(=O)=O)cc1N | Nc1cn2nc(Cl)ccc2n1 | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2cn3nc(Cl)ccc3n2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 0 |
151,577,809 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(Cc1ccco1)Cc1ccccc1CN | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(NCc3ccccc3CN(C)Cc3ccco3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)sc1C | HSA | 0 |
38,315,219 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1O | Cc1ccnc(N)c1 | COC(=O)c1ccc(Nc2nc(Nc3cc(C)ccn3)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)cc1O | sEH | 0 |
250,866,620 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1cnc(Nc2nc(NCC(c3ccc(OC)c(OC)c3)N3CCOCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)cn1 | sEH | 0 |
157,823,582 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | CC1(C)CC(CCN)C(=O)N1.Cl | CC1(C)CC(CCNc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)C(=O)N1 | sEH | 0 |
16,853,357 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cnsc1 | Nc1ccc2ncccc2c1 | CC(C)(C)OCC(Nc1nc(NCc2cnsc2)nc(Nc2ccc3ncccc3c2)n1)C(=O)N[Dy] | sEH | 0 |
258,963,669 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | NCCC(=O)NC1CCCC1 | NCC1(Cc2ccccc2)CC1 | O=C(C[C@@H](Nc1nc(NCCC(=O)NC2CCCC2)nc(NCC2(Cc3ccccc3)CC2)n1)c1cccc(Cl)c1)N[Dy] | BRD4 | 0 |
167,264,393 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | CN(C)C1(CN)CCSC1 | CN(C)C1(CNc2nc(NCC3CNC(=O)C3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)CCSC1 | sEH | 0 |
105,104,738 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | Nc1nc2ccc(Cl)cc2o1 | O=C(N[Dy])[C@H](Cc1ccco1)Nc1nc(NCc2nccc3[nH]ccc23)nc(Nc2nc3ccc(Cl)cc3o2)n1 | sEH | 0 |
107,208,488 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Cc1sc(N)c(C#N)c1C | Cc1nnc(CCCNc2nc(Nc3sc(C)c(C)c3C#N)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)s1 | sEH | 0 |
195,435,982 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | Cc1cn(-c2cc(Nc3nc(NCCc4nnc5c(=O)[nH]ccn45)nc(Nc4ccc(C(=O)N[Dy])nc4)n3)cc(C(F)(F)F)c2)cn1 | HSA | 0 |
221,585,803 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Cn1nccc1CN | Cc1cnc(CCNc2nc(NCc3ccnn3C)nc(Nc3cnccc3C(=O)N[Dy])n2)s1 | HSA | 0 |
89,756,261 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | NCCC(=O)NCc1ccncc1 | Cc1cnc(Nc2nc(NCCC(=O)NCc3ccncc3)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)cn1 | sEH | 0 |
284,737,339 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cn1nccc1N | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(Nc2ccnn2C)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
58,772,684 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1nc(-c2ccc(F)cc2)cs1 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Cc1ccc(Nc2nc(NCc3cc(Br)cc4cccnc34)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
64,957,647 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Nc1cc(O)ccn1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | N#Cc1ccc(C[C@@H](Nc2nc(NCC(O)c3ccc(Cl)s3)nc(Nc3cc(O)ccn3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
1,515,804 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(Cl)nc1N | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | C#CC[C@@H](Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(Nc2nc(Cl)ncc2C)n1)C(=O)N[Dy] | BRD4 | 0 |
228,188,128 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | NC[C@@H]1CCC(=O)N1 | O=C1CC[C@@H](CNc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)N1 | HSA | 0 |
52,063,749 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(Cl)cnc1Cl | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(Nc3cc(Cl)cnc3Cl)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)cc1F | BRD4 | 0 |
46,447,629 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Nc1ccc(Br)c(F)n1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(Br)c(F)n2)nc(Nc2nccn2C)n1 | BRD4 | 0 |
252,402,677 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Nc1ccccc1-c1nnn[nH]1 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCC2(CO)CCOC2)nc(Nc2ccccc2-c2nnn[nH]2)n1)N[Dy] | sEH | 0 |
121,147,373 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Cn1c(N)cc(=O)n(C)c1=O | COCCNC(=O)CNc1nc(Nc2cc(=O)n(C)c(=O)n2C)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | sEH | 0 |
19,656,055 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Nc1n[nH]c2cc(F)ccc12 | CCC(C)C(Nc1nc(Nc2n[nH]c3cc(F)ccc23)nc(Nc2nc3ccccc3c3c2ncn3CC(C)C)n1)C(=O)N[Dy] | HSA | 0 |
109,010,733 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CN)C(C)(C)O1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4CC(C)(C)OC4(C)C)nc(N[C@@H](Cc4cscn4)C(=O)N[Dy])n3)ccc2[nH]1 | BRD4 | 0 |
157,491,631 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | HSA | 0 |
19,509,906 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 0 |
135,871,344 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(NCCNC(=O)c3cccnc3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)CC1=O | BRD4 | 0 |
184,655,796 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Nc1ccc2c(c1)CCC2=O | Cn1nnc(CNc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3ccc4c(c3)CCC4=O)n2)c1C(F)F | BRD4 | 0 |
17,995,446 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CC2CC1C1CC21 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCC2CC3CC2C2CC32)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 0 |
293,111,972 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | CC(C)(CCC#N)CNc1nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
60,203,516 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COc1cccc(N)c1F | Nc1cc[nH]n1 | COc1cccc(Nc2nc(Nc3cc[nH]n3)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)c1F | sEH | 0 |
181,463,791 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(NCCNC(=O)c3ccc(Cl)cc3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)n1 | HSA | 0 |
44,536,902 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNCC2 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(Nc2ccc3c(c2)CNCC3)nc(Nc2ccc(C#N)cc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 0 |
22,769,975 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1cccc(N2CCCC2)c1 | Cl.NCC1CCCC2(CCC2)C1O | CCOc1cc(Nc2nc(NCC3CCCC4(CCC4)C3O)nc(Nc3cccc(N4CCCC4)c3)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
84,571,656 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | NCC1(O)CC1 | Cn1ccc2cc(Nc3nc(NCc4cccc(C(=O)N[Dy])c4)nc(NCC4(O)CC4)n3)ccc21 | BRD4 | 0 |
136,263,648 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Cn1cc(-c2ccccc2CN)cn1 | CC1CCCC(CNc2nc(NCc3ccccc3-c3cnn(C)c3)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)O1 | BRD4 | 0 |
152,842,351 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Cl.NCc1cccc2cc[nH]c12 | CSC1(CNc2nc(NCc3cccc4cc[nH]c34)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)CCOCC1 | HSA | 0 |
134,280,569 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | CC(CN)Oc1ccc(Cl)cc1 | COc1cccc(Nc2nc(NCC(C)Oc3ccc(Cl)cc3)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)c1F | sEH | 0 |
13,166,291 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC(CN)Oc1ccccc1C.Cl | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | CCC(CNc1nc(NCc2ccc(Oc3ccc(Cl)cc3Cl)c(C)c2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1)Oc1ccccc1C | sEH | 0 |
72,210,664 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCC2(CS(C)(=O)=O)CCOCC2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
207,857,373 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Cl.NCCCNC(=O)C1CCC1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCCCNC(=O)C4CCC4)nc(Nc4cc(Cl)ccc4F)n3)c2O)c1 | BRD4 | 0 |
254,835,215 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1)N[Dy] | sEH | 0 |
31,236,394 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | NCC1(CO)CC2C=CC1C2 | NCc1cccc2c1OCO2 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3cccc4c3OCO4)nc(NCC3(CO)CC4C=CC3C4)n2)cn1 | HSA | 0 |
158,837,574 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | Cl.NCC1CC12CCOCC2 | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(NCC2CC23CCOCC3)nc(Nc2cc(F)c(F)cc2Br)n1 | BRD4 | 0 |
157,233,832 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | Cc1cc(Cl)nnc1Nc1nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])nc(Nc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3(C)C)n1 | HSA | 0 |
11,786,390 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(Cl)c(C(F)(F)F)c1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(N[C@@H](Cc3ccc(C(C)=O)cc3)C(=O)N[Dy])n2)nc1C | sEH | 0 |
81,299,562 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)n1 | BRD4 | 0 |
221,613,879 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | Nc1cc(F)ccn1 | Cc1nnc(Nc2nc(Nc3cc(F)ccn3)nc(Nc3cnccc3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
253,970,946 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | CCOc1cc(Nc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)ccn1 | BRD4 | 0 |
99,382,817 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | C=CCOCCN | C=CCOCCNc1nc(Nc2cc(Cl)c(F)cc2OC)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | sEH | 0 |
87,838,113 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | NCC1(Cc2ccccc2)CC1 | Cn1ccc2cc(Nc3nc(NCC4(Cc5ccccc5)CC4)nc(N[C@@H](C/C=C/c4ccccc4)C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
209,997,978 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | N#Cc1c(N)sc2c1CCCC2 | N#Cc1c(Nc2nc(NCc3ccccc3CN3CCCC3=O)nc(Nc3cccc(C(=O)N[Dy])c3)n2)sc2c1CCCC2 | BRD4 | 0 |
193,662,865 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccccn3)nc(NCc3nc(-c4ccco4)n[nH]3)n2)c(OC(F)(F)F)c1 | HSA | 0 |
66,665,847 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COC(C)(CN)C1CC1 | NCCC1SCCS1 | COC(C)(CNc1nc(NCCC2SCCS2)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1)C1CC1 | BRD4 | 0 |
42,240,330 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1c2ccccc2nc2ccccc12 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])nc(Nc3c4ccccc4nc4ccccc34)n2)c1C | BRD4 | 0 |
166,944,841 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | CN1CC(CN)CC1=O | COc1ccc(CNc2nc(NCC3CC(=O)N(C)C3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)c(C)c1OC | HSA | 0 |
163,848,214 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(O)c(N)c1 | Nc1nc2c(s1)COCC2 | Cc1cnc(O)c(Nc2nc(Nc3nc4c(s3)COCC4)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)c1 | HSA | 0 |
1,512,182 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(CCN)s1.Cl.Cl | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | C#CC[C@@H](Nc1nc(NCCc2ncc(C)s2)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1)C(=O)N[Dy] | sEH | 0 |
203,634,325 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4ccc(I)cc4C(=O)N[Dy])nc(Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)n3)sc2c1 | HSA | 0 |
134,906,799 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Nc1ncccc1C=O | O=Cc1cccnc1Nc1nc(Nc2ccc(F)c(Cl)c2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
142,546,788 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Cc1nncn1CCCN.Cl | Cc1nncn1CCCNc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | BRD4 | 0 |
284,885,477 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Cl.Cl.NCC1(c2ccncc2)CC1 | Cn1nnc(CNc2nc(NCC3(c4ccncc4)CC3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c1C(F)F | sEH | 0 |
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