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 |
|---|---|---|---|---|---|---|
67,305,726 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(Br)ccc1CO | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | N#Cc1ccc(C[C@H](Nc2nc(Nc3cc(Br)ccc3CO)nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
79,400,818 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | Nc1nc(Cl)c2[nH]cnc2n1 | O=C1CCCc2cc(Nc3nc(Nc4nc(Cl)c5[nH]cnc5n4)nc(NC4(C(=O)N[Dy])CCCCC4)n3)ccc21 | HSA | 0 |
176,878,909 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | Nc1cc[nH]n1 | Cc1cc(O)ccc1Nc1nc(Nc2cc[nH]n2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | HSA | 0 |
77,908,440 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCC3(F)CCOC3)nc(NC3(C(=O)N[Dy])CCCC3)n2)CCC1 | BRD4 | 0 |
127,484,996 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Cl.Cl.NCCNC(=O)c1cnccn1 | CC(=O)SCCNc1nc(NCCNC(=O)c2cnccn2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | sEH | 0 |
217,811,731 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cl.NCc1noc(C2CCOCC2)n1 | O=C(N[Dy])c1ncccc1Nc1nc(NCc2noc(C3CCOCC3)n2)nc(Nc2cccnc2[N+](=O)[O-])n1 | HSA | 0 |
60,539,697 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCCOC1CCS(=O)(=O)C1 | NCC1CC2(CC2)CO1 | Cc1cccc(Nc2nc(NCCOC3CCS(=O)(=O)C3)nc(NCC3CC4(CC4)CO3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
23,255,893 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | CC(C)c1nc(N)sc1Br | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(Nc2cc(C)no2)nc(Nc2nc(C(C)C)c(Br)s2)n1 | HSA | 0 |
87,226,142 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CN)CCC2(CC1)OCCO2 | N#Cc1cccc(N)n1 | CC1(CNc2nc(Nc3cccc(C#N)n3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)CCC2(CC1)OCCO2 | sEH | 0 |
63,358,481 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CNC(=O)c1ccc(N)cc1F | Cc1cc2cc(CN)ccc2[nH]1 | CNC(=O)c1ccc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)cc1F | sEH | 0 |
220,216,216 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | CC(C)(C)c1cc(N)n[nH]1 | CN(C)c1ncccc1CNc1nc(Nc2cc(C(C)(C)C)[nH]n2)nc(Nc2cncc(C(=O)N[Dy])n2)n1 | HSA | 0 |
228,347,541 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Nc1ncc(Cl)cc1Cl | O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(NCc5ccc(CN6C(=O)CNC6=O)cc5)nc(Nc5ncc(Cl)cc5Cl)n4)[nH]c(=O)c3n2)cc1 | BRD4 | 0 |
6,725,607 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cccc(N)n1 | CN1CCN(Cc2ccccc2N)CC1 | C=CCC(Nc1nc(Nc2cccc(C(=O)OC)n2)nc(Nc2ccccc2CN2CCN(C)CC2)n1)C(=O)N[Dy] | BRD4 | 0 |
235,830,030 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(NCc3ccncc3C(F)(F)F)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)CC1=O | BRD4 | 0 |
93,084,047 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | CS(=O)(=O)NC(=O)CCN.Cl | CS(=O)(=O)NC(=O)CCNc1nc(NCCn2cnc3ccsc3c2=O)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1 | sEH | 0 |
120,526,005 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | CC(C)(CN)C(=O)N1CCCC1 | Cn1cncc1C(CNc1nc(NCC(C)(C)C(=O)N2CCCC2)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1)N1CCCC1 | BRD4 | 0 |
102,379,493 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(Nc3ncc([N+](=O)[O-])cn3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)cn1 | sEH | 0 |
54,894,185 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Cl.Cl.NCC#Cc1cccnc1 | Cc1cnc(CCNc2nc(NCC#Cc3cccnc3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)s1 | sEH | 0 |
284,405,662 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | CC(CNc1nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1)OC(C)(C)C | HSA | 0 |
212,812,641 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | Cc1cc(Nc2nc(NCC(O)c3ccc(Cl)s3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)ccc1Cl | BRD4 | 0 |
6,893,908 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(F)ncc1CN | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | C=CCC(Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(NCc2cnc(F)cc2C)n1)C(=O)N[Dy] | HSA | 0 |
209,053,543 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | CC1CN(S(=O)(=O)CCNc2nc(Nc3ccc4c(c3)OCCCO4)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)CC(C)O1 | HSA | 0 |
186,162,275 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(=O)CCC2 | Cc1nncn1CCCN.Cl | Cc1nncn1CCCNc1nc(Nc2ccc(C(=O)N[Dy])c(F)c2)nc(Nc2ccc3c(c2)C(=O)CCC3)n1 | sEH | 0 |
8,641,113 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cn[nH]c1 | Cn1cc(CN)cn1 | C=CCC[C@@H](Nc1nc(NCc2cnn(C)c2)nc(Nc2cn[nH]c2)n1)C(=O)N[Dy] | BRD4 | 0 |
261,781,079 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(Nc4ccc(S(C)(=O)=O)c(F)c4)nc(N4CCC[C@H]4CC(=O)N[Dy])n3)ccc2n1 | sEH | 0 |
241,104,219 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | Cc1c(Br)cccc1Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1 | BRD4 | 0 |
57,696,662 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1nc(Cl)ccc1Cl | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1ccc(C[C@H](Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3nc(Cl)ccc3Cl)n2)C(=O)N[Dy])cc1 | sEH | 0 |
47,627,068 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC[C@@H](O)C1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCCN2CC[C@@H](O)C2)nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)n1 | HSA | 0 |
96,415,447 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCC(F)(F)C(N)=O)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)n1 | HSA | 0 |
38,476,484 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | N#Cc1ccccc1N | COc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2ccccc2C#N)nc(Nc2c(C)cc(C)cc2[N+](=O)[O-])n1 | sEH | 0 |
76,517,503 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | CC(C)(CN)CCS(C)(=O)=O.Cl | COc1cc2c(cc1CNc1nc(NCC(C)(C)CCS(C)(=O)=O)nc(NC3(C(=O)N[Dy])CCC3)n1)OCO2 | HSA | 0 |
86,257,518 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | COC(=O)c1cscc1Nc1nc(Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 0 |
76,984,619 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(Nc3cnc(C#N)c(C(F)(F)F)c3)nc(NC3(C(=O)N[Dy])CCC3)n2)n1 | sEH | 0 |
133,742,083 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cn1cc(CNc2nc(NCc3ccnc(-n4cncn4)c3)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)c(=O)[nH]c1=O | HSA | 0 |
190,605,123 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(Nc3nc(-c4ccccc4Cl)cs3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)c(C)c1Cl | BRD4 | 0 |
176,581,621 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | CC1CN(c2cc(CN)ccn2)CCO1 | CC1CN(c2cc(CNc3nc(NCc4ccnc(N5CCOC(C)C5)c4)nc(Nc4cc(I)ccc4C(=O)N[Dy])n3)ccn2)CCO1 | HSA | 0 |
116,891,524 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | NCC1(Cc2ccccc2)CC1 | CSc1ccc(CNc2nc(NCC3(Cc4ccccc4)CC3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)o1 | HSA | 0 |
81,503,395 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | COc1c(N)cccc1F | COc1c(F)cccc1Nc1nc(Nc2ccc(-n3cccc3)cc2)nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1 | HSA | 0 |
245,709,569 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1OCCc2ccsc21 | NCC1CCN(c2ccncc2)CC1 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(NCC2OCCc3ccsc32)n1)N[Dy] | sEH | 0 |
104,786,361 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | Cc1cccc2oc(CCN)nc12.Cl.Cl | COC(=O)c1scnc1Nc1nc(NCCc2nc3c(C)cccc3o2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | BRD4 | 0 |
255,285,831 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCc2ccc(Oc3ccc(Cl)cc3Cl)c(C)c2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 0 |
252,587,917 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | HSA | 0 |
233,360,055 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COC1(C(F)(F)CN)CCOCC1.Cl | Nc1cc[nH]c(=O)c1 | COC1(C(F)(F)CNc2nc(Nc3cc[nH]c(=O)c3)nc(N3CCC(C(=O)N[Dy])C3)n2)CCOCC1 | BRD4 | 0 |
121,384,849 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | Nc1nccc(-c2cccnc2)n1 | O=C(CNc1nc(Nc2nccc(-c3cccnc3)n2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1)NCCN1CCOCC1 | HSA | 0 |
192,861,971 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Nc1nc(Cl)c(C=O)c(Cl)n1 | CC(=O)SCCNc1nc(Nc2nc(Cl)c(C=O)c(Cl)n2)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1 | sEH | 0 |
252,660,803 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1ncncc1Br | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(Nc2ncncc2Br)nc(Nc2cccc3cnccc23)n1)N[Dy] | sEH | 0 |
76,560,854 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Nc1nc2c(s1)COCC2 | COc1cncc(Nc2nc(Nc3nc4c(s3)COCC4)nc(NC3(C(=O)N[Dy])CCC3)n2)n1 | sEH | 0 |
44,096,126 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nccc2[nH]ccc12 | CS(=O)C1(CN)CCC1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCc2nccc3[nH]ccc23)nc(NCC2(S(C)=O)CCC2)n1)C(=O)N[Dy] | sEH | 0 |
227,915,865 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | Cn1nccc1N | COC1(CNc2nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)nc(Nc3ccnn3C)n2)CCOC1 | BRD4 | 0 |
250,648,047 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Nc1ncnc2[nH]cnc12 | CC1(C)CCOC1CCNc1nc(Nc2ncnc3[nH]cnc23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | BRD4 | 0 |
227,843,615 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | NCc1cn2cc(Cl)ccc2n1 | CN(CCNc1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1)C1CCOCC1 | sEH | 0 |
222,981,943 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Cl.NCC1(F)CCCCC1 | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(NCC(O)COc4ccccc4Br)nc(NCC4(F)CCCCC4)n3)n2)cc1 | HSA | 0 |
191,851,681 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Nc1ncc(Cl)c(Cl)n1 | CCN1CCN(Cc2ccc(Nc3nc(Nc4ncc(Cl)c(Cl)n4)nc(Nc4ccc(C(=O)N[Dy])cc4O)n3)nc2)CC1 | HSA | 0 |
290,492,913 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(NCC(c3cncn3C)N3CCCC3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
256,078,201 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | CC(CN)OC(C)(C)C.Cl | Nc1ccc2c(c1)CNC2=O | CC(CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1)OC(C)(C)C | HSA | 0 |
257,831,230 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | N#Cc1ccnc(N)c1 | Nc1ccsc1.O=C(O)C(=O)O | N#Cc1ccnc(Nc2nc(Nc3ccsc3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)c1 | HSA | 0 |
101,813,052 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | NCC1(CO)CCOC1 | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(NCC2(CO)CCOC2)n1 | BRD4 | 0 |
49,201,818 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(Nc2ccc(C)c(C(=O)OC)c2)nc(Nc2c(C)cc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
46,926,502 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | CC(CN)c1c(Cl)cccc1Cl | CC1=CCN(CCNc2nc(NCC(C)c3c(Cl)cccc3Cl)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)CC1 | HSA | 0 |
72,783,058 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)cc12 | HSA | 0 |
259,337,786 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | CC(C)Cn1cnc2c(Nc3nc(NCC(O)c4ccc(Cl)s4)nc(N[C@H](CC(=O)N[Dy])c4cccc([N+](=O)[O-])c4)n3)nc3ccccc3c21 | sEH | 0 |
191,225,941 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Cl.NCC(F)(F)C1CC1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3CC4CC3C3CC43)nc(NCC(F)(F)C3CC3)n2)c(F)c1 | HSA | 0 |
161,619,607 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cl.NCc1cc(Br)no1 | Cc1cc(Nc2nc(NCc3cc(Br)no3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)on1 | HSA | 0 |
116,089,396 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCCNC(=O)c3ccn[nH]3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)c1 | HSA | 0 |
214,248,203 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cc1cc(O)cc(C)c1N | Cc1cc(O)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2[N+](=O)[O-])nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | sEH | 0 |
267,372,784 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Cc1sc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c(C#N)c1C | HSA | 0 |
168,950,336 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(NCC3CCCC(C)O3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)n1 | sEH | 0 |
206,791,011 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)nc(Nc3ccc(-c4ccccc4)cn3)n2)c1 | BRD4 | 0 |
157,066,430 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1O | Cl.Cn1cc(N)ccc1=O | COC(=O)c1ccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)cc1O | sEH | 0 |
123,828,416 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Nc1cc(Cl)c(F)c(Cl)c1 | O=C1CSC(Nc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)=N1 | sEH | 0 |
55,257,691 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | COc1ccc(N)cn1 | COc1ccc(Nc2nc(NCC[C@@H]3COC[C@H]3O)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)cn1 | HSA | 0 |
256,409,770 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Nc1cncc(F)c1 | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(Nc2cncc(F)c2)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1 | HSA | 0 |
241,262,993 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(NCc3cc4n(n3)CCCO4)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)sc1C | sEH | 0 |
188,637,814 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2cccc(N)c2)CC1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(Nc2cccc(CN3CCN(C)CC3)c2)nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)n1 | HSA | 0 |
178,114,803 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Nc1n[nH]c2cc(Cl)ccc12 | Cn1cc(CNc2nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])nc(Nc3n[nH]c4cc(Cl)ccc34)n2)c(=O)[nH]c1=O | BRD4 | 0 |
86,435,648 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | NCCNC(=O)c1cccnc1 | Cc1cc(Nc2nc(NCCNC(=O)c3cccnc3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)ncc1Cl | sEH | 0 |
89,659,602 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cl.NCc1ccc[nH]c1=O | Cc1c(Br)cncc1CNc1nc(NCc2ccc[nH]c2=O)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
159,125,599 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | Cl.NCCC(=O)NCc1ccccc1 | CC(O)(CNc1nc(NCCC(=O)NCc2ccccc2)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1)CN1CCOCC1 | HSA | 0 |
258,442,728 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | COc1cc(C#N)c(F)cc1N | Nc1cn[nH]c1 | COc1cc(C#N)c(F)cc1Nc1nc(Nc2cn[nH]c2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 0 |
34,010,402 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1cc(Br)ccc1N | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)nc(Nc3ccc(Br)cc3OC)n2)c1 | sEH | 0 |
231,989,266 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | Nc1c(O)ncnc1O | O=C(N[Dy])c1cnc(Nc2nc(Nc3cnc(Cl)nc3)nc(Nc3c(O)ncnc3O)n2)s1 | HSA | 0 |
251,974,972 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1nc(F)nc2nc[nH]c12 | CS(=O)(=O)NC1CCCC1CNc1nc(Nc2nc(F)nc3nc[nH]c23)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | HSA | 0 |
287,845,537 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Nc1nc2cccc(Br)n2n1 | COCCNC(=O)CNc1nc(Nc2nc3cccc(Br)n3n2)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
27,167,541 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cnc(Cl)nc1 | Nc1ccc(Cl)nc1Cl | COC(=O)CC(Nc1nc(Nc2cnc(Cl)nc2)nc(Nc2ccc(Cl)nc2Cl)n1)C(=O)N[Dy] | BRD4 | 0 |
121,494,996 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC2(CCC2)C1O | Nc1ccc(Br)c(F)n1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2CCCC3(CCC3)C2O)nc(Nc2ccc(Br)c(F)n2)n1 | BRD4 | 0 |
241,893,819 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Nc1ccc2cc(Br)ccc2c1 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(Nc4ccc5cc(Br)ccc5c4)nc(Nc4nc(-c5cccc(OCC(=O)N[Dy])c5)cs4)n3)ccc21 | BRD4 | 0 |
190,473,775 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)c1 | HSA | 0 |
224,945,575 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)c1 | HSA | 0 |
95,971,449 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cl.Cn1nnc(CN)c1C(F)F | CCOC(=O)c1ccc(O)c(Nc2nc(NCc3nnn(C)c3C(F)F)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
286,256,965 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(N2CCOCC2)c1 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)n1 | HSA | 0 |
290,775,115 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(Nc3ccc4ncoc4c3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)n[nH]1 | HSA | 0 |
262,849,175 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | COc1cnc(Nc2nc(Nc3cc(Cl)c(C)cc3[N+](=O)[O-])nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)cn1 | sEH | 0 |
210,032,126 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cc1cc(N)cc(F)c1 | Cc1cc(F)cc(Nc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3cc(Cl)c(F)c(Cl)c3)n2)c1 | sEH | 0 |
8,485,930 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)cnc1Cl | NCc1ccccc1N1CCOCC1 | C=CCC[C@@H](Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2cc(Cl)cnc2Cl)n1)C(=O)N[Dy] | HSA | 0 |
67,104,537 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cn1nccc1CN | Cn1nccc1CNc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
197,419,698 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Nc1cn[nH]c1 | COCCNC(=O)CNc1nc(Nc2cn[nH]c2)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
141,516,118 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | CC(=O)c1cccc(N)c1 | CC(=O)c1cccc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)c1 | HSA | 0 |
43,892,389 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)CC(O)CN.Cl | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCC(O)CS(C)=O)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc4ccccc4)n3)sc2c1 | HSA | 0 |
256,499,794 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.Cl.NCCCN1CCNC(=O)C1 | Nc1ccc2c(c1)OCO2 | O=C(C[C@@H](Nc1nc(NCCCN2CCNC(=O)C2)nc(Nc2ccc3c(c2)OCO3)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | HSA | 0 |
238,365,690 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1cc(Cl)nc(Cl)n1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=C(CC1(CNc2nc(Nc3cc(Cl)nc(Cl)n3)nc(Nc3nc4nc[nH]c4c(=O)[nH]3)n2)CCCCC1)N[Dy] | BRD4 | 0 |
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