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 |
|---|---|---|---|---|---|---|
272,027,303 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | NCc1ccon1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2ccon2)nc(NCC23CCCC(CO2)C3)n1)N[Dy] | sEH | 0 |
241,578,199 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | N#Cc1cccnc1N | N#Cc1cccnc1Nc1nc(NCc2ccc3[nH]ccc3c2)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1 | HSA | 0 |
199,361,300 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | CN(CC(F)(F)F)C(=O)CN.Cl | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2ccc(Cl)cc2C(=O)N[Dy])nc(Nc2nccnc2Br)n1 | sEH | 0 |
204,752,782 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | Nc1ncccc1C=O | O=Cc1cccnc1Nc1nc(Nc2cnc(Cl)c(Cl)c2)nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)n1 | HSA | 0 |
156,070,008 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | NCc1sncc1Br | COc1cccc(-c2cc(Nc3nc(NCc4sncc4Br)nc(Nc4cc(-n5cccn5)ccc4C(=O)N[Dy])n3)on2)c1 | BRD4 | 0 |
281,837,500 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | Nc1ccc(F)c(C(F)(F)F)c1 | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(NCC2CCC(F)(F)CC2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1 | HSA | 0 |
41,756,739 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1cc(N)cc(Cl)c1 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1cc(Cl)cc(Nc2nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])nc(Nc3c(Cl)nc(C)nc3Cl)n2)c1 | BRD4 | 0 |
224,298,030 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Nc1cnccn1 | O=C1CCc2cc(Nc3nc(Nc4cnccn4)nc(Nc4nc(C(F)(F)F)c(C(=O)N[Dy])s4)n3)ccc21 | BRD4 | 0 |
229,773,766 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN1C(=O)Cc2cc(CNc3nc(Nc4ncc(Br)cc4C(=O)N[Dy])nc(Nc4cccc5[nH]ccc45)n3)ccc21 | HSA | 0 |
76,935,949 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Nc1cc[nH]c(=O)n1 | O=C(N[Dy])C1(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(Nc3cc[nH]c(=O)n3)n2)CCC1 | HSA | 0 |
109,939,679 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Nc1cccc(F)n1 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(Nc2cccc(F)n2)nc(Nc2cccc3ocnc23)n1 | sEH | 0 |
53,675,652 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | COc1cnc(N)cn1 | Nc1cc(Br)cn2ccnc12 | COc1cnc(Nc2nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)nc(Nc3cc(Br)cn4ccnc34)n2)cn1 | BRD4 | 0 |
275,253,797 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(Nc3ccc(C#N)cc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)[nH]c1=O | sEH | 0 |
28,482,101 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2cccc(N)c2)CC1 | Cc1nn(C)c2ncc(CN)cc12.Cl | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2cnc3c(c2)c(C)nn3C)nc(Nc2cccc(CN3CCN(C)CC3)c2)n1 | sEH | 0 |
87,334,024 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | Nc1nc2cc(Br)ccn2n1 | COC(=O)c1ccc(Nc2nc(Nc3nc4cc(Br)ccn4n3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)cc1C | HSA | 0 |
43,507,647 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1cnc(Cl)cn1 | Cc1cccc(CCCN)n1 | CSc1ncc(Nc2nc(NCCCc3cccc(C)n3)nc(Nc3cnc(Cl)cn3)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
240,897,258 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOc1ccnc(N)c1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | CCOc1ccnc(Nc2nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)c1 | BRD4 | 0 |
68,099,264 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCC(F)(F)CC1CC1 | Nc1ccc(-c2cnco2)cc1 | N#Cc1ccc(Nc2nc(NCC(F)(F)CC3CC3)nc(Nc3ccc(-c4cnco4)cc3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
34,098,192 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CSc1ccc(CN)o1.Cl | Cl.Cl.NCC(=O)NCCN1CCOCC1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCC(=O)NCCN3CCOCC3)nc(NCc3ccc(SC)o3)n2)c1 | BRD4 | 0 |
142,565,047 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | NCC1CN2CCN1CC2 | O=C(N[Dy])c1cnn(CCO)c1Nc1nc(NCC2CN3CCN2CC3)nc(Nc2ccc(OC(F)F)cc2)n1 | HSA | 0 |
238,047,679 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCC(=O)NC1CCC1 | NCc1sncc1Br | O=C(CC1(CNc2nc(NCC(=O)NC3CCC3)nc(NCc3sncc3Br)n2)CCCCC1)N[Dy] | HSA | 0 |
105,689,605 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCOCCN | Nc1cncnc1 | C=CCOCCNc1nc(Nc2cncnc2)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1 | HSA | 0 |
111,625,913 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Cl.NCc1nc2ccccc2o1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(NCc2nc3ccccc3o2)n1)C1CC1 | sEH | 0 |
232,236,990 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cl.NCC1Cc2ccccc2NC1=O | COC(=O)c1cc(Nc2nc(NCC3Cc4ccccc4NC3=O)nc(N3CCCC3C(=O)N[Dy])n2)ccc1F | BRD4 | 0 |
149,853,307 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)c1ccc(F)cc1 | NCCc1ncc(Br)s1 | O=C(N[Dy])c1cc(F)c(Nc2nc(NCCCNC(=O)c3ccc(F)cc3)nc(NCCc3ncc(Br)s3)n2)c(F)c1 | HSA | 0 |
202,700,294 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cl.Cl.NCCn1cccnc1=O | CC(CNc1nc(NCCn2cccnc2=O)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 0 |
54,302,043 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ccc(F)nc1 | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(Nc2ccc(F)nc2)nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)n1 | BRD4 | 0 |
289,220,255 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(NCc3cncc(F)c3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)s1 | sEH | 0 |
179,177,391 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(NCc2ccncc2C(F)(F)F)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | BRD4 | 0 |
23,478,711 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | NCCCCN1CCCC1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCCCN2CCCC2)nc(NCCCOc2cccc(F)c2)n1 | BRD4 | 0 |
294,131,337 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Cc1nc(Cl)ccc1N | Cc1nc(Cl)ccc1Nc1nc(Nc2ncc([N+](=O)[O-])cn2)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
209,062,677 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(Nc2ccc3ncccc3c2)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | BRD4 | 0 |
135,848,813 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Cl.NCCOc1ccc(F)c(F)c1 | O=C(N[Dy])c1cccc(Br)c1Nc1nc(NCCOc2ccc(F)c(F)c2)nc(NCCC(=O)N2CCN(c3ccccn3)CC2)n1 | sEH | 0 |
263,323,864 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1csc(N)n1 | Cc1csc(Nc2nc(NCCC3CSC3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)n1 | HSA | 0 |
135,348,522 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | NCC(O)COc1ccccc1Br | COc1ccc(CNc2nc(NCC(O)COc3ccccc3Br)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 0 |
246,722,287 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Cl.NCC1C=CCC1 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(NCC2C=CCC2)n1)N[Dy] | HSA | 0 |
135,815,187 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4c(Br)cccc4C(=O)N[Dy])nc(NC4COC4)n3)n2)cc1 | BRD4 | 0 |
141,996,363 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cnc1Br | Nc1nc(Br)cn2ccnc12 | Cc1cc(Nc2nc(Nc3nc(Br)cn4ccnc34)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)cnc1Br | BRD4 | 0 |
125,103,095 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | sEH | 0 |
49,419,131 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | Nc1nc2c(s1)COCC2 | Cc1ccc(Nc2nc(Nc3nc4c(s3)COCC4)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)c(Cl)n1 | sEH | 0 |
30,922,894 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cc1cnc(CCN)s1.Cl.Cl | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCc3ncc(C)s3)nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)n2)cn1 | HSA | 0 |
144,757,399 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | CC(C)(C)c1ccc(O)c(N)c1 | CC(C)(C)c1ccc(O)c(Nc2nc(Nc3ccc4c(c3)C(O)CCC4)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)c1 | HSA | 0 |
224,352,974 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | NCC1(O)CCSC1 | O=C(N[Dy])c1sc(Nc2nc(NCC3(O)CCSC3)nc(Nc3ccncc3Cl)n2)nc1C(F)(F)F | sEH | 0 |
34,468,960 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cl.NCCC(=O)NCc1ccccc1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCCC(=O)NCc3ccccc3)nc(NC[C@@H]3C[C@H](F)CN3Cc3ccnn3C)n2)c1 | HSA | 0 |
50,790,263 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Cl.NCC(F)(F)C(N)=O | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2noc(C3CCOCC3)n2)nc(NCC(F)(F)C(N)=O)n1 | sEH | 0 |
236,856,799 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1nccn1-c1ncccc1CN | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(NCc3cccnc3-n3ccnc3C)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)cc1 | HSA | 0 |
100,087,601 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | Nc1cc(Cl)ccn1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(Nc2ccc3[nH]ncc3c2)nc(Nc2cc(Cl)ccn2)n1 | sEH | 0 |
44,314,322 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(Cc2ccccc2)CC1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCC2(Cc3ccccc3)CC2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1)C(=O)N[Dy] | sEH | 0 |
17,150,916 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccc(C(=O)N2CCCC2)c1 | Nc1cncc(F)c1 | CC(C)(C)OCC(Nc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(Nc2cncc(F)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
138,036,975 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(NCCC2OCCc3ccccc32)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | BRD4 | 0 |
30,709,594 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | COC(C)(CN)C1CC1 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(NCC(C)(OC)C3CC3)n2)cn1 | HSA | 0 |
112,431,955 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Br.Br.NCC1CCCN1c1cccnn1 | COCCNC(=O)CNc1nc(NCC2CCCN2c2cccnn2)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | HSA | 0 |
74,331,956 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | NCCc1ncc(Br)s1 | COc1cc(F)c(Cl)cc1Nc1nc(NCCc2ncc(Br)s2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
284,395,366 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCS(C)(=O)=O.Cl | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NCC(C)(C)CCS(C)(=O)=O)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
182,377,405 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Cl.Cl.NCC(O)c1ccncc1 | Cc1nc(Nc2nc(NCC(O)c3ccncc3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)ccc1Cl | HSA | 0 |
173,390,169 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | NCc1ccc(F)nc1 | CNC(=O)C(O)CNc1nc(NCc2ccc(F)nc2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
251,347,634 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Nc1cnccn1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCC2SCCS2)nc(Nc2cnccn2)n1)N[Dy] | sEH | 0 |
84,127,788 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | NCc1cnc(N2CCOCC2)c(F)c1 | COc1cc(CNc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(NCc3cnc(N4CCOCC4)c(F)c3)n2)c2ccccc2n1 | BRD4 | 0 |
153,797,477 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1O | Cn1c(N)cc(=O)n(C)c1=O | COC(=O)c1ccc(Nc2nc(Nc3c(I)cccc3C(=O)N[Dy])nc(Nc3cc(=O)n(C)c(=O)n3C)n2)cc1O | sEH | 0 |
254,245,451 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | Cl.NC1CCC(=O)CC1 | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NC2CCC(=O)CC2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 0 |
95,011,571 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | COc1ccc(O)c(N)c1 | COc1ccc(O)c(Nc2nc(NCc3c(F)ccc(F)c3OC)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)c1 | sEH | 0 |
187,572,437 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cs1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2csc(C(=O)OC)c2)n1 | sEH | 0 |
231,371,679 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Cl.NCc1cscc1C(F)(F)F | Cc1cccc(OCCCNc2nc(NCc3cscc3C(F)(F)F)nc(Nc3ncc(C(=O)N[Dy])s3)n2)c1C | BRD4 | 0 |
9,542,477 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | C=CC[C@@H](Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(NCc2cccnc2N2CCC(C(N)=O)CC2)n1)C(=O)N[Dy] | sEH | 0 |
213,961,770 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3cc(Cl)ncc3C)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)n[nH]1 | BRD4 | 0 |
103,046,148 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(=O)[nH]c2ccccc12 | CC(CN)c1nccs1 | CC(CNc1nc(NCc2cc(=O)[nH]c3ccccc23)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1)c1nccs1 | BRD4 | 0 |
277,931,162 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCOC(CN)CN(C)C | NCc1cn(C(F)F)c2ccccc12 | CCOC(CNc1nc(NCc2cn(C(F)F)c3ccccc23)nc(Nc2ccc(CC(=O)N[Dy])cc2)n1)CN(C)C | sEH | 0 |
244,169,405 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Nc1nnn[nH]1 | CCSC1CCC1(O)CNc1nc(Nc2nnn[nH]2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 0 |
208,792,413 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(Nc2ccc(F)cc2C#N)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | BRD4 | 0 |
115,475,243 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | CSSCCN.Cl | C#CCOc1ccc(CNc2nc(NCCSSC)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)cc1 | sEH | 0 |
23,506,199 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | NCC1(CO)CC=CC1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCc2ccno2)nc(NCC2(CO)CC=CC2)n1 | sEH | 0 |
294,568,089 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccccc1-c1csc(N)n1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | Cc1ccccc1-c1csc(Nc2nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)n1 | BRD4 | 0 |
133,547,372 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NC[C@@H]4C[C@@H]5O[C@H]4[C@H]4C[C@H]45)nc(Nc4c(Br)cc(C(=O)N[Dy])cc4Br)n3)ccc2[nH]1 | sEH | 0 |
160,488,547 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(Nc4ccc5c(C)cc(=O)oc5c4)nc(Nc4cc(Br)ccc4C(=O)N[Dy])n3)ccc12 | HSA | 0 |
258,499,058 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | COc1nc(Br)ccc1N | Cc1ccc2cccc(N)c2n1 | COc1nc(Br)ccc1Nc1nc(Nc2cccc3ccc(C)nc23)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | sEH | 0 |
85,278,351 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC(=O)CCN.Cl | NCCC(=O)NCc1ccncc1 | CS(=O)(=O)NC(=O)CCNc1nc(NCCC(=O)NCc2ccncc2)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1 | BRD4 | 0 |
19,068,370 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC(F)(F)C1CC1 | Nc1nc(Br)cn2ccnc12 | CC(OC(C)(C)C)C(Nc1nc(NCC(F)(F)C2CC2)nc(Nc2nc(Br)cn3ccnc23)n1)C(=O)N[Dy] | HSA | 0 |
49,092,532 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | NCC1CSCCN1Cc1ccccc1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCCC(C)O)nc(NCC2CSCCN2Cc2ccccc2)n1 | HSA | 0 |
62,050,648 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(Nc3nc(Cl)cc(Cl)n3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)n1 | HSA | 0 |
259,214,225 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ccncc1[N+](=O)[O-] | Cl.NCc1cc2ccccc2[nH]c1=O | O=C(C[C@@H](Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2ccncc2[N+](=O)[O-])n1)c1cccc(Cl)c1)N[Dy] | sEH | 0 |
243,147,624 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1occc1N | Cl.NCc1cscc1C(F)(F)F | COC(=O)c1occc1Nc1nc(NCc2cscc2C(F)(F)F)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 0 |
28,453,555 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | NCc1cccc(C(=O)N2CCCC2)c1 | CCS(=O)(=O)N1CC(CNc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)C1 | HSA | 0 |
146,438,590 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3sc(C)c(C)c3C#N)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)n[nH]1 | HSA | 0 |
77,383,948 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Nc1ccc(Cl)cc1F | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(Cl)cc3F)nc(NC3(C(=O)N[Dy])CCCC3)n2)c1 | HSA | 0 |
58,457,435 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | N#Cc1cccnc1N | Cl.Cl.NCC(O)c1ccncc1 | Cc1ccc(Nc2nc(NCC(O)c3ccncc3)nc(Nc3ncccc3C#N)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
199,174,236 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | N#Cc1cc(N)ccc1Cl | N#Cc1cc(Nc2nc(Nc3ccc(-n4cncn4)cc3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)ccc1Cl | BRD4 | 0 |
193,131,768 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | COC1(CN)CCC1 | COc1cnc(Nc2nc(NCC3(OC)CCC3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)nc1 | BRD4 | 0 |
127,770,122 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCC4CCCC4NS(C)(=O)=O)nc(N[C@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)ccc2O1 | sEH | 0 |
233,813,877 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCc1nc2ccccc2o1 | NCc1ccsc1Br | O=C(N[Dy])C1CCN(c2nc(NCc3nc4ccccc4o3)nc(NCc3ccsc3Br)n2)C1 | BRD4 | 0 |
159,247,116 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cc1cc(CN)cc(Cl)n1.Cl.Cl | COC(=O)c1ccc(Nc2nc(NCc3cc(C)nc(Cl)c3)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)cc1OC | BRD4 | 0 |
187,465,971 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | NCCS(=O)Cc1ccccc1 | CC1(CCCCNc2nc(NCCS(=O)Cc3ccccc3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)OCCO1 | BRD4 | 0 |
179,505,205 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)n1 | HSA | 0 |
142,491,625 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(Nc3cc(F)c(F)c(F)c3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)cc1CN1CCOCC1 | HSA | 0 |
91,738,460 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | Cc1cc(N)n[nH]1 | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(Nc3cc(C)[nH]n3)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)nn1 | sEH | 0 |
262,053,514 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Nc1nc(-c2ccccc2Cl)cs1 | O=C(C[C@@H]1CCCN1c1nc(NCC=C(Cl)Cl)nc(Nc2nc(-c3ccccc3Cl)cs2)n1)N[Dy] | HSA | 0 |
197,721,712 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCc2nnc3n2CCOCC3)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | HSA | 0 |
209,981,658 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | CC(C)Cn1cnc2c(Nc3nc(NCc4cc(-c5ccccc5)[nH]n4)nc(Nc4cccc(C(=O)N[Dy])c4)n3)nc3ccccc3c21 | BRD4 | 0 |
187,362,214 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)nc(Nc3ncc([N+](=O)[O-])cn3)n2)cc1O | HSA | 0 |
77,055,220 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(NC3(C(=O)N[Dy])CCC3)n2)[nH]n1 | HSA | 0 |
233,767,671 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCCOc1ccc(F)c(F)c1 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])C1CCN(c2nc(NCCOc3ccc(F)c(F)c3)nc(Nc3cc(=O)[nH]c(=O)[nH]3)n2)C1 | BRD4 | 0 |
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