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 |
|---|---|---|---|---|---|---|
43,049,289 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.NCC1CC(CC(N)=O)CO1 | Cc1cc(Cl)nnc1N | CSc1ncc(Nc2nc(NCC3CC(CC(N)=O)CO3)nc(Nc3nnc(Cl)cc3C)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
53,285,061 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)sc1Br | BRD4 | 0 |
729,705 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | Nc1ncnc2[nH]cnc12 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC(O)COc2cccc(Cl)c2Cl)nc(Nc2ncnc3[nH]cnc23)n1 | BRD4 | 0 |
148,920,120 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCC3CCCCC(F)(F)C3)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)[nH]c1=O | BRD4 | 0 |
140,263,533 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | CC(CN)S(C)=O | CC(CNc1nc(NCc2cccc3c2OCO3)nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1)S(C)=O | BRD4 | 0 |
136,208,759 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Nc1cc(Br)ccn1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3cc(Br)ccn3)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)c1 | sEH | 0 |
257,031,841 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1ccnc(Cl)c1 | NCCc1nccc(C2CC2)n1 | O=C(C[C@@H](Nc1nc(NCCc2nccc(C3CC3)n2)nc(Nc2ccnc(Cl)c2)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | HSA | 0 |
168,382,605 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cl.NCc1cc(=O)[nH]c2ccccc12 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(NCc3cc(=O)[nH]c4ccccc34)n2)c1 | BRD4 | 0 |
89,915,616 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Nc1nc2ccccc2s1 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCCC2CC2)nc(Nc2nc3ccccc3s2)n1 | BRD4 | 0 |
107,710,314 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccc4[nH]ncc4c3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)sc1C | BRD4 | 0 |
243,530,614 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCC=C(Cl)Cl)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c1 | HSA | 0 |
81,454,171 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | CN1CCN(c2ccc(N)cc2F)CC1 | CN1CCN(c2ccc(Nc3nc(NCc4cn(C(F)F)c5ccccc45)nc(NC4(C(=O)N[Dy])CCc5ccccc54)n3)cc2F)CC1 | HSA | 0 |
227,100,570 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(NCc3cc(Br)cc4cccnc34)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)c(Cl)c1 | BRD4 | 0 |
61,847,080 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | Cl.NCCS(=O)(=O)Nc1ccccc1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(NCc2cn(C(F)F)c3ccccc23)n1 | HSA | 0 |
209,036,551 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cl.NCC1CCCC2(CCC2)C1O | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCC2CCCC3(CCC3)C2O)nc(Nc2ccc([N+](=O)[O-])cn2)n1 | HSA | 0 |
6,555,485 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)Nc1cccc(N)n1 | C=C(C)COCCN.Cl | C=CCC(Nc1nc(NCCOCC(=C)C)nc(Nc2cccc(NC(C)=O)n2)n1)C(=O)N[Dy] | sEH | 0 |
46,820,485 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cl.NCC1CCOCC12CCCC2 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCC2CCOCC23CCCC3)nc(Nc2ncc([N+](=O)[O-])s2)n1 | HSA | 0 |
132,604,833 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | CN1CCN(C(=O)CCN)CC1 | CN1CCN(C(=O)CCNc2nc(NCC[C@@H]3COC[C@H]3O)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CC1 | BRD4 | 0 |
269,546,593 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nncn1CCCN.Cl | CCn1nccc1CN | CCn1nccc1CNc1nc(NCCCn2cnnc2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | HSA | 0 |
172,329,279 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Nc1ccc(CC2COC(=O)N2)cc1 | COC(=O)c1cnc(Nc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
38,013,840 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc2nccnc2c1Br | CC1CCc2nc(CN)sc2C1 | COc1ccc([C@H](Nc2nc(NCc3nc4c(s3)CC(C)CC4)nc(Nc3ccc4nccnc4c3Br)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
138,704,402 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Cc1cc(C#N)cnc1N | Cc1cc(C)c(Nc2nc(Nc3ncc(C#N)cc3C)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)c([N+](=O)[O-])c1 | sEH | 0 |
261,010,867 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cl.NCCn1cnnn1 | COc1cc(F)ccc1N | COc1cc(F)ccc1Nc1nc(NCCn2cnnn2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | HSA | 0 |
223,343,199 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | NCCNC(=O)c1cccnc1 | C#CCOc1cccc(CNc2nc(NCCNC(=O)c3cccnc3)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)c1 | BRD4 | 0 |
253,552,021 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)c1 | HSA | 0 |
193,835,227 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Cl.NCc1cc(F)c(Cl)cc1F | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(Nc3cccc4ncccc34)n2)c(OC(F)(F)F)c1 | HSA | 0 |
34,286,416 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | CC(C)NC(=O)NCCN.Cl.Cl | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCCNC(=O)NC(C)C)nc(NCc3nc4c(F)c(F)ccc4[nH]3)n2)c1 | HSA | 0 |
13,043,296 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc(F)cn1 | Nc1ncc(-c2ccccc2)s1 | CC(C)(C)OC(=O)CC(Nc1nc(Nc2ncc(F)cn2)nc(Nc2ncc(-c3ccccc3)s2)n1)C(=O)N[Dy] | HSA | 0 |
114,019,666 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | CC(CN)Cn1cccn1 | CC(CNc1nc(NC/C=C/Br)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1)Cn1cccn1 | HSA | 0 |
12,400,491 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccncc1N | Cl.NCC(F)(F)C(F)(F)F | Cc1ccncc1Nc1nc(NCC(F)(F)C(F)(F)F)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 0 |
268,403,329 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)nn1 | CC1CCc2nc(CN)sc2C1 | Cc1ccc(Nc2nc(NCc3nc4c(s3)CC(C)CC4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)nn1 | HSA | 0 |
109,076,816 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | Nc1n[nH]c2ncccc12 | CCn1cc2cc(Nc3nc(Nc4n[nH]c5ncccc45)nc(N[C@@H](Cc4cscn4)C(=O)N[Dy])n3)ccc2n1 | sEH | 0 |
136,416,664 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2ccc(Br)cc2OC)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1 | HSA | 0 |
109,664,789 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(NC3=NC(=O)CS3)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)cn1 | sEH | 0 |
23,258,199 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Nc1nc(Cl)c2cn[nH]c2n1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(Nc2nc(Cl)c3cn[nH]c3n2)nc(Nc2cc(C)no2)n1 | BRD4 | 0 |
169,332,549 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | NCC1CCN(c2ccncc2)CC1 | NC(=O)N1CCC(CNc2nc(NCC3CCN(c4ccncc4)CC3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)C1 | BRD4 | 0 |
109,496,756 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | Cl.Cl.NCCc1nccn1C(F)F | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCCc2nccn2C(F)F)nc(NCC2(OCCO)CCS(=O)(=O)C2)n1 | sEH | 0 |
33,426,409 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | NCC1(O)CCSC1 | NC[C@]1(CO)COC[C@H]2CCCN21 | COc1cc(Nc2nc(NCC3(O)CCSC3)nc(NC[C@]3(CO)COC[C@H]4CCCN43)n2)c(C(=O)N[Dy])cc1OC | HSA | 0 |
261,558,263 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | NCC1CS(=O)(=O)c2ccccc21 | CCC#CCNc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(N2CCC[C@H]2CC(=O)N[Dy])n1 | sEH | 0 |
201,701,445 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Cl.NCc1ccsc1C(F)(F)F | CN1CC(CCNc2nc(NCc3ccsc3C(F)(F)F)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)CC1=O | BRD4 | 0 |
188,074,420 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | Nc1cc(Cl)ccn1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cc(Cl)ccn3)nc(Nc3ncns3)n2)cc1 | HSA | 0 |
262,763,235 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CCN)OC | Nc1cnc(Cl)nc1 | COC(C)(CCNc1nc(Nc2cnc(Cl)nc2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1)OC | BRD4 | 0 |
75,896,836 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NC/C=C/Br)nc(NC3(C(=O)N[Dy])CC3)n2)n[nH]1 | HSA | 0 |
182,743,073 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | CC1(CN)CCC2(CC1)OCCO2 | CC1(CNc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)CCC2(CC1)OCCO2 | sEH | 0 |
22,829,609 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1nc(Cl)ccc1Cl | CC1Cc2cc(CN)ccc2O1 | CCOc1cc(Nc2nc(NCc3ccc4c(c3)CC(C)O4)nc(Nc3nc(Cl)ccc3Cl)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
151,725,090 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | CN1CCN(c2ccc(N)cc2F)CC1 | COc1cnc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)nc1 | BRD4 | 0 |
118,799,351 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | Cl.NCC1CCOCC12CCCC2 | CC(CNc1nc(NCC2CCOCC23CCCC3)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1)Oc1ccc(Cl)cc1 | sEH | 0 |
229,421,955 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NC[C@@H]2CCCO2)nc(NCC2(N3CCOCC3)CCOCC2)n1 | BRD4 | 0 |
149,105,155 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)c(C)o1 | HSA | 0 |
23,490,891 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | Cc1nnc(N)s1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCNC(=O)c2ccn[nH]2)nc(Nc2nnc(C)s2)n1 | BRD4 | 0 |
173,525,070 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Cl.NCCNC(N)=O | COc1nc(Cl)ncc1Nc1nc(NCCNC(N)=O)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
241,873,829 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | C=CCOC(C)CN | Cn1c(=O)cc(N)[nH]c1=O | C=CCOC(C)CNc1nc(Nc2cc(=O)n(C)c(=O)[nH]2)nc(Nc2nc(-c3cccc(OCC(=O)N[Dy])c3)cs2)n1 | sEH | 0 |
276,898,462 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(F)c1 | Nc1n[nH]c2c(F)c(F)ccc12 | COC(=O)c1cc(F)cc(Nc2nc(Nc3n[nH]c4c(F)c(F)ccc34)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)c1 | HSA | 0 |
171,083,982 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Nc1ncccc1C=O | CC(C)(C)c1nnc(CNc2nc(Nc3cc(Cl)ncc3C(=O)N[Dy])nc(Nc3ncccc3C=O)n2)s1 | BRD4 | 0 |
165,299,564 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | NCC1(O)CCCC1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(NCC3(O)CCCC3)n2)c1 | sEH | 0 |
261,067,371 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cn1ccc2cc(N)ccc21 | Cc1nccn1-c1ncccc1CN | Cc1nccn1-c1ncccc1CNc1nc(Nc2ccc3c(ccn3C)c2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | BRD4 | 0 |
213,913,082 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(Nc3cc(C)c(Cl)cn3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)[nH]1 | sEH | 0 |
73,347,760 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)ncc1N | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1cc(Cl)ncc1Nc1nc(NCc2cnc3c(c2)c(C)nn3C)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | HSA | 0 |
48,783,290 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(Br)ccc1CO | Nc1nnn[nH]1 | Cc1cc(Br)c(Nc2nc(Nc3nnn[nH]3)nc(Nc3cc(Br)ccc3CO)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
191,789,526 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | Cl.NCC1Cc2ccccc2NC1=O | CC(C)(CNc1nc(NCC2Cc3ccccc3NC2=O)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1)C(=O)N1CCCC1 | BRD4 | 0 |
91,242,071 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3ccccn3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)ccc1=O | sEH | 0 |
170,547,618 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])c1nc(Cl)cc(Nc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)n2)c1Cl | BRD4 | 0 |
187,227,296 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4ccc(N5CCOCC5)c(F)c4)nc(Nc4ccc(C(=O)N[Dy])c([N+](=O)[O-])c4)n3)cc12 | sEH | 0 |
145,021,787 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Nc1nccc2cccnc12 | CCOc1cc(Nc2nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])nc(Nc3nccc4cccnc34)n2)ccn1 | sEH | 0 |
3,519,949 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | COc1c(F)ccc(F)c1CN.Cl | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2c(F)ccc(F)c2OC)nc(Nc2ccnc(OC)c2)n1 | HSA | 0 |
253,525,356 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Nc1nccc(=O)[nH]1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCCC2OCCc3ccccc32)nc(Nc2nccc(=O)[nH]2)n1)N[Dy] | BRD4 | 0 |
56,292,295 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCC(O)COc1ccccc1Br | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCCc3nc(-c4ccccc4)c(C)s3)nc(NCC(O)COc3ccccc3Br)n2)cc1 | HSA | 0 |
206,384,869 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cc(-c2cccc(Br)c2)no1 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCC=Cc4cccnc4)nc(Nc4cc(-c5cccc(Br)c5)no4)n3)ccc2c1 | HSA | 0 |
244,168,995 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | NCc1cnc(-c2ccccc2)o1 | CCSC1CCC1(O)CNc1nc(NCc2cnc(-c3ccccc3)o2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | BRD4 | 0 |
90,931,844 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | COC1(C(F)(F)CN)CCOCC1.Cl | COC1(C(F)(F)CNc2nc(NCc3nc(-c4ccncc4)no3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)CCOCC1 | sEH | 0 |
8,822,905 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1cnc(N)cn1 | Nc1nc2c(s1)COCC2 | C=CC[C@@H](Nc1nc(Nc2cnc(C(=O)OCC)cn2)nc(Nc2nc3c(s2)COCC3)n1)C(=O)N[Dy] | HSA | 0 |
112,534,193 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cl.NCC1CC2CC1C1CC21 | CSc1ccc(CNc2nc(NCC3CC4CC3C3CC43)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)cc1C#N | sEH | 0 |
74,741,051 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.NCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2cnc3n2CCOC3)nc(NCc2nnc3c(=O)[nH]ccn23)n1 | sEH | 0 |
24,887,632 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Cn1nnc(N)n1 | CCc1cccc(Nc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc(Nc3nnn(C)n3)n2)c1C(=O)N[Dy] | HSA | 0 |
50,437,052 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | Nc1ccncn1 | CSCc1nnc(CNc2nc(Nc3ccncn3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)[nH]1 | sEH | 0 |
292,256,290 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3nc(OC)ccc3[N+](=O)[O-])nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)[nH]n1 | HSA | 0 |
70,820,859 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | C#Cc1ccc(N)cc1 | Cl.NCc1nnc2c(=O)[nH]ccn12 | C#Cc1ccc(Nc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
182,277,465 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | CCON(C)C(=O)CN.Cl | CCON(C)C(=O)CNc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2cccc(F)c2C)n1 | BRD4 | 0 |
87,606,565 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Nc1cnccn1 | Cn1cncc1CNc1nc(Nc2cnccn2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | HSA | 0 |
255,499,391 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCC1CC2(C1)CC2(F)F | Cl.Cl.NCc1cc(=O)nc[nH]1 | O=C(C[C@@H](Nc1nc(NCc2cc(=O)nc[nH]2)nc(NCC2CC3(C2)CC3(F)F)n1)c1ccc(Br)cc1)N[Dy] | sEH | 0 |
57,610,894 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc2c(c1)CNC2=O | Nc1n[nH]c2cc(Cl)ccc12 | Cc1ccc(C[C@H](Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)C(=O)N[Dy])cc1 | HSA | 0 |
167,212,462 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cc1c(CNc2nc(NCc3nnc4n3CCOCC4)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)oc2ccc(F)cc12 | HSA | 0 |
154,806,175 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Nc1nc2c(s1)COCC2 | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3nc4c(s3)COCC4)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)c1 | HSA | 0 |
289,350,346 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Nc1nc2ccccc2o1 | NC(=O)[C@H]1CC[C@H](CNc2nc(Nc3nc4ccccc4o3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)CC1 | HSA | 0 |
140,733,435 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | COc1cc(CN)sn1.Cl.Cl | COC(=O)c1cscc1Nc1nc(NCc2cc(OC)ns2)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | BRD4 | 0 |
180,992,312 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Cl.NCc1cc(=O)[nH]c2ccccc12 | CN(C)c1nc(Cl)c(CNc2nc(NCc3cc(=O)[nH]c4ccccc34)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)s1 | sEH | 0 |
87,440,559 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Cl.NCc1cscc1C(F)(F)F | COc1cnc(Nc2nc(NCc3cscc3C(F)(F)F)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
120,151,001 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | NCCN1CCCOCC1 | CS(=O)CC(O)CNc1nc(NCCN2CCCOCC2)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | sEH | 0 |
228,170,574 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(NCC=Cc3cccnc3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)c1 | BRD4 | 0 |
71,430,336 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.NCCNC(=O)c1ccccc1F | Nc1ccncc1[N+](=O)[O-] | O=C(CC[C@H](Nc1nc(NCCNC(=O)c2ccccc2F)nc(Nc2ccncc2[N+](=O)[O-])n1)C(=O)N[Dy])OC1CCCCC1 | BRD4 | 0 |
285,252,333 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(Nc4ccc(Cl)nc4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)nc12 | BRD4 | 0 |
35,152,675 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | COc1cnc(N)cn1 | Cl.NCCC(=O)NCc1ccccc1 | COc1cnc(Nc2nc(NCCC(=O)NCc3ccccc3)nc(N[C@@H](Cc3ccc(OC)c(OC)c3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
149,026,790 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Cc1nc(N)ccc1[N+](=O)[O-] | Cc1nc(Nc2nc(Nc3cc(Cl)ncn3)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)ccc1[N+](=O)[O-] | sEH | 0 |
274,604,839 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CC(CN)S(N)(=O)=O.Cl | Cl.NCCOc1ccc(F)c(F)c1 | CC(CNc1nc(NCCOc2ccc(F)c(F)c2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1)S(N)(=O)=O | HSA | 0 |
172,687,483 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(NCC3(F)CCCCC3)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)nc1C(C)C | HSA | 0 |
18,286,922 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)ccc1F | Nc1cccnc1F | CC(C)CC(Nc1nc(Nc2cc(Cl)ccc2F)nc(Nc2cccnc2F)n1)C(=O)N[Dy] | sEH | 0 |
191,147,238 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)CC1 | BRD4 | 0 |
234,796,250 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCC1CC(C(N)=O)=NO1 | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(NCC2CC(C(N)=O)=NO2)nc(N2CC(C(=O)N[Dy])C2)n1 | sEH | 0 |
112,215,892 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | C=C(C)C(=O)NCCN.Cl | Cc1ccc(Cl)c(N)c1 | C=C(C)C(=O)NCCNc1nc(Nc2cc(C)ccc2Cl)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | HSA | 0 |
131,496,347 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(NCCC(O)C3CCCC3)nc(Nc3nc4ccccc4[nH]3)n2)C1 | sEH | 0 |
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