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 |
|---|---|---|---|---|---|---|
69,721,801 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ncncc1Br | Nc1cn2nc(Cl)ccc2n1 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(Nc3cn4nc(Cl)ccc4n3)nc(Nc3ncncc3Br)n2)cc1 | HSA | 0 |
129,819,003 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Cc1ccc([N+](=O)[O-])c(N)n1 | COC(=O)c1cc(Nc2nc(Nc3nc(C)ccc3[N+](=O)[O-])nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)ccc1C | BRD4 | 0 |
80,874,782 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C(CN)N2CCOCC2)cc1OC | Cl.NCc1cc(C(F)(F)F)co1 | COc1ccc(C(CNc2nc(NCc3cc(C(F)(F)F)co3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)N2CCOCC2)cc1OC | sEH | 0 |
70,408,836 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)nc1 | BRD4 | 0 |
101,126,255 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Cl.NCCOC1CCS(=O)(=O)C1 | O=C(N[Dy])[C@H](Cc1ccc(I)cc1)Nc1nc(NCCOC2CCS(=O)(=O)C2)nc(Nc2ccc(Cl)cn2)n1 | sEH | 0 |
121,962,105 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Nc1ccc(O)cc1C(F)(F)F | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2nc(-c3cccnc3)cs2)nc(Nc2ccc(O)cc2C(F)(F)F)n1 | BRD4 | 0 |
6,263,517 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccc2c1OCO2 | Nc1cc(C(F)(F)F)cnc1Cl | C=CCC(CC=C)(Nc1nc(NCc2cccc3c2OCO3)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1)C(=O)N[Dy] | BRD4 | 0 |
110,754,513 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | O=C1CSC(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)=N1 | BRD4 | 0 |
9,327,096 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Nc1ncco1 | C=CC[C@@H](Nc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(Nc2ncco2)n1)C(=O)N[Dy] | BRD4 | 0 |
104,636,846 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Cc1conc1CN | Cc1conc1CNc1nc(NCC(C)N2CCC2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | sEH | 0 |
180,245,663 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCCn3cc(C4CC4)nn3)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)[nH]1 | sEH | 0 |
198,872,978 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NCCC3CC4(CCC4)CO3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
57,978,194 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1c(N)cccc1F | Cl.NCC(F)(F)C(N)=O | COc1c(F)cccc1Nc1nc(NCC(F)(F)C(N)=O)nc(Nc2ccc(C)cc2C(=O)N[Dy])n1 | sEH | 0 |
269,410,842 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | Nc1ccc(N2CCOCC2=O)cc1 | CS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(N4CCOCC4=O)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)cc1F | BRD4 | 0 |
53,070,273 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Cl.NCC(F)(F)CC1CC1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCN2CC3CCC2C3)nc(NCC(F)(F)CC2CC2)n1 | BRD4 | 0 |
294,702,837 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC(=O)NC1CCC1 | NCc1nccs1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCC(=O)NC2CCC2)nc(NCc2nccs2)n1)C(=O)N[Dy] | BRD4 | 0 |
242,478,408 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cl.NCCOCC(F)F | Nc1nnn[nH]1 | O=C(COc1cccc(-c2csc(Nc3nc(NCCOCC(F)F)nc(Nc4nnn[nH]4)n3)n2)c1)N[Dy] | BRD4 | 0 |
129,603,112 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(-c2ccccc2)s1 | NCc1cnc(-c2ccccc2)o1 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCc3cnc(-c4ccccc4)o3)nc(Nc3ncc(-c4ccccc4)s3)n2)C1 | HSA | 0 |
144,343,091 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(NCc4ccc(C#N)cn4)nc(Nc4c(Cl)c(Cl)nc(C(=O)N[Dy])c4Cl)n3)ccc21 | sEH | 0 |
262,091,755 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)c1Cl | HSA | 0 |
237,708,153 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COC(C)(CCN)OC | CN(C)C1(CN)CCSC1 | COC(C)(CCNc1nc(NCC2(CC(=O)N[Dy])CCCCC2)nc(NCC2(N(C)C)CCSC2)n1)OC | BRD4 | 0 |
125,691,380 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Cl.Cn1cc(CN)c(Br)n1 | Cc1ccccc1-c1csc(Nc2nc(NCc3cn(C)nc3Br)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)n1 | sEH | 0 |
13,370,093 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1nc(Br)ccc1N | Nc1cnc(Cl)cc1Cl | COc1nc(Br)ccc1Nc1nc(Nc2cnc(Cl)cc2Cl)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | sEH | 0 |
247,114,979 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(Nc2ccc(Cl)cn2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 0 |
227,609,482 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])c1ccc2nc(Nc3nc(Nc4nc5ccc(Cl)cc5s4)nc(Nc4ccccc4-c4nnn[nH]4)n3)sc2c1 | HSA | 0 |
151,516,620 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCC3CCCC(C)O3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
216,165,971 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Nc1cc2cccnc2c2ncccc12 | Cc1nnc(CCCNc2nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])nc(Nc3cc4cccnc4c4ncccc34)n2)s1 | sEH | 0 |
77,783,534 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | NCc1ccc(C(=O)N2CCCC2)cc1 | Cc1cnc(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(NC3(C(=O)N[Dy])CCCC3)n2)s1 | sEH | 0 |
218,504,614 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Nc1nccc(=O)[nH]1 | O=C(N[Dy])c1cc(Nc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(Nc3nccc(=O)[nH]3)n2)ccn1 | HSA | 0 |
133,715,218 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(NCc2cc(=O)c(O)co2)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1)NCc1ccncc1 | HSA | 0 |
88,589,289 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cn1ncc(C#N)c1N | Cc1cc(CNc2nc(Nc3c(C#N)cnn3C)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)cc(Cl)n1 | BRD4 | 0 |
89,493,614 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | NCc1cccc(C(=O)N2CCCC2)c1 | CNC(=O)C(O)CNc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
52,794,983 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cn1ncc(C#N)c1N | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2ccc[n+]([O-])c2)nc(Nc2c(C#N)cnn2C)n1 | sEH | 0 |
54,080,163 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cn1nccc1CN | Nc1ccc2ncccc2c1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccnn3C)nc(Nc3ccc4ncccc4c3)n2)c1C | BRD4 | 0 |
34,167,495 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1ccc(N)cc1Br | Nc1nc2cccc(Br)n2n1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(C)c(Br)c3)nc(Nc3nc4cccc(Br)n4n3)n2)c1 | BRD4 | 0 |
294,587,924 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(N)s1 | Cn1ncc2cc(N)ccc21 | Cc1cnc(Nc2nc(Nc3ccc4c(cnn4C)c3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)s1 | sEH | 0 |
237,660,815 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | CN1CCN(Cc2ccccc2N)CC1 | CN1CCN(Cc2ccccc2Nc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)n2)CC1 | sEH | 0 |
108,890,756 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2nc(C3CC3)cs2)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | sEH | 0 |
156,857,317 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2nccc(-c3cccnc3)n2)nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])n1 | HSA | 0 |
100,059,933 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)sc1C | BRD4 | 0 |
438,126 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Cc1ccc(N)nn1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2ccc(C)nn2)nc(Nc2ccc([N+](=O)[O-])c(C)n2)n1 | BRD4 | 0 |
156,066,548 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1nc(Cl)c2cn[nH]c2n1 | COc1ccc(O)c(Nc2nc(Nc3nc(Cl)c4cn[nH]c4n3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)c1 | sEH | 0 |
157,610,754 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(NCC(O)COc2ccccc2Br)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
15,883,480 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cl.NCCn1cnnn1 | Cc1ncccc1N | Cc1ncccc1Nc1nc(NCCn2cnnn2)nc(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
70,540,760 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCc1cccc(C(F)(F)F)n1 | Cl.NCC(F)(F)CC1CC1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3cccc(C(F)(F)F)n3)nc(NCC(F)(F)CC3CC3)n2)c1 | sEH | 0 |
23,037,974 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NC[C@@H]3OCCN(C)[C@H]3c3cnn(C)c3)nc(Nc3cc(OC)c(C(=O)N[Dy])cc3S(=O)(=O)CC)n2)n[nH]1 | sEH | 0 |
24,809,065 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1c2ccccc2nc2ccccc12 | Cl.NCCNC(N)=O | CCc1cccc(Nc2nc(NCCNC(N)=O)nc(Nc3c4ccccc4nc4ccccc34)n2)c1C(=O)N[Dy] | HSA | 0 |
263,482,061 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4ccc(N5CCCC5=O)cc4)nc(N[C@@H](C/C=C/c4ccccc4)CC(=O)N[Dy])n3)c2cc1OC | sEH | 0 |
222,110,488 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | NCc1cccc2c1OCO2 | O=C(N[Dy])c1ccncc1Nc1nc(NCc2cccc3c2OCO3)nc(Nc2ccc([N+](=O)[O-])cn2)n1 | HSA | 0 |
30,157,558 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Cc1ccc([N+](=O)[O-])c(N)n1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCC2(O)CCSC2)nc(Nc2nc(C)ccc2[N+](=O)[O-])n1 | HSA | 0 |
199,550,356 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | COc1ccnc(N)c1 | COC(=O)c1cc(O)cc(Nc2nc(Nc3cc(OC)ccn3)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)c1 | HSA | 0 |
29,278,895 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | CCN1C(=O)C[C@H](CNc2nc(Nc3ccc4c(c3)CCC4=O)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)[C@H]1c1ccncc1 | sEH | 0 |
263,208,526 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | Nc1[nH]c(=O)ncc1F | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCc2ccc[nH]c2=O)nc(Nc2[nH]c(=O)ncc2F)n1)N[Dy] | HSA | 0 |
179,192,792 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCc3nccc4[nH]ccc34)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
201,476,124 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(N[Dy])c1c(F)ccc(Nc2nc(Nc3ccncc3Cl)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)c1F | BRD4 | 0 |
227,576,821 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cc(Br)ccc2c1 | Nc1nc(=O)[nH]cc1Br | O=C(N[Dy])c1ccc2nc(Nc3nc(Nc4ccc5cc(Br)ccc5c4)nc(Nc4nc(=O)[nH]cc4Br)n3)sc2c1 | HSA | 0 |
250,389,602 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(Nc2ccc(Cn3ccnc3)cc2)n1)N[Dy] | sEH | 0 |
50,487,947 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2cc(C)c(Cl)cn2)nc(Nc2ccc(C(=O)N[Dy])cc2C)n1 | sEH | 0 |
260,925,739 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cl.NCC(F)(F)C(F)(F)F | N#Cc1ccc(N)cc1 | N#Cc1ccc(Nc2nc(NCC(F)(F)C(F)(F)F)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)cc1 | HSA | 0 |
188,217,744 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | CN(CC(F)(F)F)C(=O)CN.Cl | CN(CC(F)(F)F)C(=O)CNc1nc(NCc2cccnc2N2CCC(C(N)=O)CC2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 0 |
34,354,907 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCC=C(Cl)Cl | CC1CCc2nc(CN)sc2C1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCC=C(Cl)Cl)nc(NCc3nc4c(s3)CC(C)CC4)n2)c1 | sEH | 0 |
67,757,288 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COC(CN)C1CCCOC1 | NCc1cnns1 | COC(CNc1nc(NCc2cnns2)nc(Nc2ccc(C#N)cc2C(=O)N[Dy])n1)C1CCCOC1 | sEH | 0 |
4,411,153 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CN)N1CCC1 | Nc1nc(Cl)c2cn[nH]c2n1 | C#CC[C@H](Nc1nc(NCC(C)N2CCC2)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1)C(=O)N[Dy] | HSA | 0 |
188,600,362 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | CC(C)(C)c1cc(N)n[nH]1 | CCON(C)C(=O)CNc1nc(Nc2cc(C(C)(C)C)[nH]n2)nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)n1 | HSA | 0 |
118,863,976 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Nc1cc[nH]c(=O)n1 | CCOCCCNc1nc(Nc2cc[nH]c(=O)n2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | HSA | 0 |
261,994,872 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | NC[C@]1(CO)COC[C@H]2CCCN21 | O=C(C[C@@H]1CCCN1c1nc(NCc2nnc3n2CCOCC3)nc(NC[C@]2(CO)COC[C@H]3CCCN32)n1)N[Dy] | BRD4 | 0 |
235,540,687 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCC2(OC)CCC2)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | HSA | 0 |
219,313,958 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Cl.NCC1C=CCC1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NCC3C=CCC3)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)cn1 | sEH | 0 |
176,316,463 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | NC/C=C/Br | O=C(N[Dy])c1ccc(F)cc1Nc1nc(NC/C=C/Br)nc(Nc2ccc(F)cc2CO)n1 | HSA | 0 |
243,649,116 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | Cc1conc1CN | Cc1conc1CNc1nc(Nc2ccc(F)cc2C#N)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 0 |
131,363,628 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | Nc1nnc(S)s1 | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(NCCn3cnc4sccc4c3=O)nc(Nc3nnc(S)s3)n2)C1 | BRD4 | 0 |
263,211,987 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccsc1C(F)(F)F | Cc1cscc1CN | Cc1cscc1CNc1nc(NCc2ccsc2C(F)(F)F)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | BRD4 | 0 |
265,001,489 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Nc1cc[nH]c(=O)n1 | COc1ccc(Cl)c(Nc2nc(Nc3cc[nH]c(=O)n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c1 | sEH | 0 |
155,661,580 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.Cl.NCc1nnc2n1CCOCC2 | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCc2nnc3n2CCOCC3)nc(Nc2ccc3c(c2)CNCC3)n1 | HSA | 0 |
59,147,320 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)C1(CN)CCC1 | Nc1ncnc2[nH]ncc12 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCC2(S(C)=O)CCC2)nc(Nc2ncnc3[nH]ncc23)n1 | HSA | 0 |
227,923,627 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | NCc1ccsc1 | COCOCCCNc1nc(NCc2ccsc2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | HSA | 0 |
123,067,260 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(Nc2ncc(Cl)cc2Cl)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | BRD4 | 0 |
211,603,752 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | COc1cc(Br)ccc1N | COc1cc(CNc2nc(Nc3ccc(Br)cc3OC)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)c2ccccc2n1 | BRD4 | 0 |
283,878,406 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | NCC1(Cc2ccccc2)CC1 | O=C(NCCNc1nc(NCC2(Cc3ccccc3)CC2)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1)c1ccno1 | HSA | 0 |
194,632,668 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Cl.NCc1noc2ccc(F)cc12 | N#Cc1cc(Nc2nc(NCc3noc4ccc(F)cc34)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)ccc1Cl | BRD4 | 0 |
234,664,307 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1cnc(N)cn1 | Nc1nccnc1Cl | Cc1cnc(Nc2nc(Nc3nccnc3Cl)nc(N3CC(C(=O)N[Dy])C3)n2)cn1 | sEH | 0 |
144,717,202 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])c1nc(Cl)c(Cl)c(Nc2nc(NCCS(=O)Cc3ccccc3)nc(Nc3ccc(F)cc3CO)n2)c1Cl | HSA | 0 |
11,478,606 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCCC1CC1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(NCCC3CC3)nc(N[C@@H](Cc3ccc(C(C)=O)cc3)C(=O)N[Dy])n2)sn1 | BRD4 | 0 |
158,817,531 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | NCc1ccsc1Br | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(NCc2ccsc2Br)nc(Nc2cc(Br)ccc2CO)n1 | BRD4 | 0 |
40,644,910 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Cl.Cl.NCc1cn[nH]c1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2cn[nH]c2)nc(Nc2cccc(F)c2C)n1 | HSA | 0 |
44,990,035 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | CCC(CC)(CN)OC | CCC(CC)(CNc1nc(NCc2ccc(SC)c(C#N)c2)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1)OC | HSA | 0 |
63,475,011 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1ccccc1OCCCCN | Cc1sc(C)c(CN)c1Br.Cl | COc1ccccc1OCCCCNc1nc(NCc2c(C)sc(C)c2Br)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | BRD4 | 0 |
119,725,477 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | Nc1ncc([N+](=O)[O-])cn1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(Nc2cccc(CN3CCCCC3)c2)nc(Nc2ncc([N+](=O)[O-])cn2)n1 | HSA | 0 |
273,153,800 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cl.Cl.NCC1CCN(C(N)=O)C1 | NC(=O)N1CCC(CNc2nc(NCCc3coc4ccccc34)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)C1 | sEH | 0 |
101,590,832 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | COc1ccc2nc(N)sc2c1 | COc1ccc(O)c(Nc2nc(Nc3nc4ccc(OC)cc4s3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
272,738,911 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | Nc1nc2c(s1)CCCC2 | Cc1cc(Nc2nc(Nc3nc4c(s3)CCCC4)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)n(C(C)C)n1 | HSA | 0 |
287,102,381 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC2(CCC2)C1O | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | O=C(N[Dy])[C@@H]1Cc2ccccc2N1c1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(NCC2CCCC3(CCC3)C2O)n1 | sEH | 0 |
224,115,311 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | O=C(N[Dy])c1sc(Nc2nc(NCCCCN3CCCC3)nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)n2)nc1C(F)(F)F | sEH | 0 |
124,855,456 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | COc1cc(CN)c2ccccc2n1 | COc1cc(CNc2nc(NCc3csc(=O)[nH]3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c2ccccc2n1 | HSA | 0 |
19,357,872 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1c(F)cccc1F | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(Nc3c(F)cccc3F)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)n[nH]1 | BRD4 | 0 |
228,430,646 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | CN(C)c1ncccc1CN.Cl.Cl | CN(C)c1ncccc1CNc1nc(NCC2(CO)CC3C=CC2C3)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | sEH | 0 |
47,600,568 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | NCCc1ccc(N2CCOCC2)c(F)c1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCCc2ccc(N3CCOCC3)c(F)c2)nc(NCC2CCC(F)(F)CC2)n1 | BRD4 | 0 |
194,866,919 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | Nc1[nH]c(=O)ncc1F | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(OC(F)F)cc3)nc(Nc3[nH]c(=O)ncc3F)n2)nc1 | sEH | 0 |
107,430,637 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(NCc2ncon2)n1 | HSA | 0 |
287,309,469 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | CCOC(=O)c1csc(N)n1 | CCOC(=O)c1csc(Nc2nc(NCCN3CCC4(C3)OCCO4)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
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