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 |
|---|---|---|---|---|---|---|
291,962,638 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Nc1nc2ccc(Cl)cc2o1 | O=C(N[Dy])[C@H]1COCCN1c1nc(Nc2nc3ccc(Cl)cc3o2)nc(Nc2ncccc2CO)n1 | HSA | 1 |
193,797,945 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3n[nH]c4cc(F)ccc34)n2)c(OC(F)(F)F)c1 | BRD4 | 1 |
179,876,869 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COC1(CN)CCC1 | CCOC(=O)c1ncccc1Nc1nc(NCC2(OC)CCC2)nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)n1 | HSA | 1 |
129,456,897 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(Nc3ccc(F)c(C(F)(F)F)c3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)sc1C | BRD4 | 1 |
64,986,048 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | N#Cc1cc(N)ccc1F | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc(F)c(C#N)c3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
82,428,887 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(NC/C=C/Br)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
126,016,355 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cl.NCCOc1ccc(F)c(F)c1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCOc2ccc(F)c(F)c2)nc(NCC2(CO)CC3C=CC2C3)n1 | sEH | 1 |
64,934,488 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1cnc2n1CCOC2 | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(NCc3cnc4n3CCOC4)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
236,477,365 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(CN)c1c(Cl)cccc1Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(C)c4c(Cl)cccc4Cl)nc(NC(CC(=O)N[Dy])c4ccc(Br)cc4)n3)ccc2[nH]1 | HSA | 1 |
252,509,993 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2cc(-c3cccc(Br)c3)no2)n1)N[Dy] | sEH | 1 |
82,503,497 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cl.Cl.NCCc1nc2c(s1)COCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3nc4c(s3)COCC4)nc(NCc3c(F)cccc3N3CCCC3)n2)CC1 | sEH | 1 |
258,252,642 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CC(CCN)S(C)=O | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCCC(C)S(C)=O)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 1 |
192,750,726 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3O)nc(Nc3cccnc3Cl)n2)ccc1=O | BRD4 | 1 |
265,696,470 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cl.NCc1cc(Br)no1 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCc2cc(Br)no2)nc(Nc2ccc3c(c2)CNC3=O)n1)N[Dy] | BRD4 | 1 |
81,939,866 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | NCC1CCC(F)(F)CC1 | COc1c(F)cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCC(F)(F)CC3)n2)cc1F | sEH | 1 |
81,932,693 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | Nc1nnn[nH]1 | COCOCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nnn[nH]2)n1 | sEH | 1 |
258,168,765 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1ncc(Cl)cc1F | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@@H](Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2ncc(Cl)cc2F)n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 1 |
236,388 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Nc1cc(Cl)c(O)c(Cl)c1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2c(F)ccc(F)c2OC)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
81,925,487 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC(OC)(OC)C3)n2)n[nH]1 | sEH | 1 |
83,691,722 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(Cl)cn2)n1 | sEH | 1 |
19,397,391 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc(Cl)c2[nH]cnc2n1 | CC(OC(C)(C)C)C(Nc1nc(Nc2nc(Cl)c3[nH]cnc3n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
284,918,730 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCC2CC3CC2C2CC32)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
81,756,929 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Cc1cccc(OCCCN)c1C.Cl | Cc1cccc(OCCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NC[C@H]3C[C@H](c4nnc(C(C)C)[nH]4)C[C@H]3O)n2)c1C | sEH | 1 |
25,097,948 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CC(C)(CN)CCC#N | Cl.NCC(F)(F)C1CC1 | CN(c1nc(NCC(C)(C)CCC#N)nc(NCC(F)(F)C2CC2)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | sEH | 1 |
235,744,705 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Nc1nc[nH]n1 | Cc1ccncc1Nc1nc(Nc2nc[nH]n2)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | HSA | 1 |
83,116,943 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | NCC1CCC2CC2C1 | CSCc1nnc(CNc2nc(NCC3CCC4CC4C3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)[nH]1 | sEH | 1 |
75,009,862 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(Nc2ccc(N3CCCC3=O)cc2)n1 | HSA | 1 |
82,438,901 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC4(CO)CC5C=CC4C5)n3)sc2c1 | sEH | 1 |
284,763,093 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1ccc(F)c(Cl)c1F | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3ccc(F)c(Cl)c3F)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c1C | BRD4 | 1 |
81,863,696 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | C=CCOCCCN | C=CCOCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)n1 | sEH | 1 |
259,461,201 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CNC(=O)c1ccc(N)cc1F | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | CNC(=O)c1ccc(Nc2nc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)cc1F | BRD4 | 1 |
167,161,693 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | Nc1cn[nH]c1 | O=C(CCNc1nc(Nc2cn[nH]c2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1)Nc1ccncc1 | HSA | 1 |
103,992,190 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(Nc2nc3ccc(Cl)cc3s2)n1 | HSA | 1 |
264,759,555 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCCSC(C)=O)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)nn1 | BRD4 | 1 |
83,165,291 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | COc1cccc(F)c1CN | COc1cccc(F)c1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(C)nn2-c2ccccc2)n1 | sEH | 1 |
103,528,789 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3(C)C)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
182,795,937 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCc1ccsc1 | O=C(O)c1cc(Nc2nc(NCc3ccsc3)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)ccc1C(=O)N[Dy] | BRD4 | 1 |
18,392,073 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)COC2=O | Nc1n[nH]c2cc(F)ccc12 | CC(C)CC(Nc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2n[nH]c3cc(F)ccc23)n1)C(=O)N[Dy] | BRD4 | 1 |
120,985,949 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Cn1c(=O)cc(N)[nH]c1=O | CC(CNc1nc(Nc2cc(=O)n(C)c(=O)[nH]2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1)c1c(Cl)cccc1Cl | sEH | 1 |
279,757,272 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCCc1ncc(Br)s1 | O=C(N[Dy])[C@@H]1CCCCN1c1nc(NCCc2ncc(Br)s2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
184,793,341 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Nc1nnn[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(Nc3nnn[nH]3)n2)cc1Cl | HSA | 1 |
124,384,651 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccnc(N)c1 | Cc1cc2cc(CN)ccc2[nH]1 | COC(=O)c1ccnc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
265,431,391 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Nc1ccc2c(c1)CC(=O)N2 | Cn1cncc1C(CNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1)N1CCCC1 | HSA | 1 |
72,964,856 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | CC(C)(CN)CCC#N | CC(C)(CCC#N)CNc1nc(Nc2ncc(F)cn2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | sEH | 1 |
18,846,948 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSc1ccc(CN)o1.Cl | Nc1nccnc1Cl | CSc1ccc(CNc2nc(Nc3nccnc3Cl)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)o1 | BRD4 | 1 |
82,792,121 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2noc3ccc(F)cc23)n1)Oc1ccccc1C | sEH | 1 |
126,478,879 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | CC(C)(C)c1cc(N)n[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3cc(C(C)(C)C)[nH]n3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)cn1 | HSA | 1 |
83,326,325 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(=O)n(C)c2)n1 | sEH | 1 |
82,567,229 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Nc1ccc2cc(Br)ccc2c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc4cc(Br)ccc4c3)nc(Nc3cc(Cl)cnc3Cl)n2)CC1 | sEH | 1 |
209,835,385 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cccc(C(=O)N[Dy])c2)n1 | HSA | 1 |
70,783,066 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ncc(Cl)cc1F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ncc(Cl)cc4F)nc(N[C@@H](CC(=O)N[Dy])Cc4cccc(C#N)c4)n3)ccc2[nH]1 | HSA | 1 |
81,802,343 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cl.NCCCNC(=O)c1ccc(F)cc1 | CCC(CNc1nc(NCCCNC(=O)c2ccc(F)cc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)Oc1ccccc1C | sEH | 1 |
146,634,390 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCc4ccc[nH]c4=O)nc(Nc4c(Cl)cc(F)cc4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
82,618,295 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Nc1ccnc(Cl)c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccnc(Cl)c3)nc(Nc3ccc(F)cc3CO)n2)CC1 | sEH | 1 |
100,630,992 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(N)c1Cl | NCc1ccon1 | Cc1cccc(Nc2nc(NCc3ccon3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c1Cl | BRD4 | 1 |
265,188,740 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | CSSCCN.Cl | CSSCCNc1nc(NCc2c(C)sc(C)c2Br)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 1 |
273,167,574 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | COc1c(F)ccc(F)c1CN.Cl | COc1c(F)ccc(F)c1CNc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 1 |
82,573,511 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(F)c(F)cc2Br)n1 | sEH | 1 |
81,707,324 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | Cn1cc(C2(CN)CCCO2)cn1 | C#CCOc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(c4cnn(C)c4)CCCO3)n2)cc1 | sEH | 1 |
82,699,763 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | O=C(N[Dy])C1CCC(CNc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(Nc3cccc4cnccc34)n2)CC1 | sEH | 1 |
83,414,606 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | NCc1ccsc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCOCC(F)F)nc(NCc3ccsc3)n2)CC1 | sEH | 1 |
270,940,250 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Nc1n[nH]c2cc(F)ccc12 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCC2CCC(C(F)F)CC2)nc(Nc2n[nH]c3cc(F)ccc23)n1)N[Dy] | sEH | 1 |
17,755,446 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSc1ccc(CN)cc1C#N.Cl | NCc1ccccc1CN1CCCC1=O | CSc1ccc(CNc2nc(NCc3ccccc3CN3CCCC3=O)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1C#N | BRD4 | 1 |
228,834,870 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Cn1c(=O)cc(N)[nH]c1=O | CC(C)Cn1cnc2c(Nc3nc(Nc4cc(=O)n(C)c(=O)[nH]4)nc(Nc4ncc(Br)cc4C(=O)N[Dy])n3)nc3ccccc3c21 | BRD4 | 1 |
74,530,929 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nn(C)c2ncc(CN)cc12.Cl | NCCS(=O)Cc1ccccc1 | Cc1nn(C)c2ncc(CNc3nc(NCCS(=O)Cc4ccccc4)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)cc12 | BRD4 | 1 |
270,229,856 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Nc1ncc(Cl)nc1Cl | CC(C)(CCC#N)CNc1nc(Nc2ncc(Cl)nc2Cl)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 1 |
257,477,490 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cc1cc(N)ccc1F | NCc1cccc(C(=O)N2CCCC2)c1 | Cc1cc(Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)ccc1F | BRD4 | 1 |
271,828,877 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | NCC1CCC(C(F)F)CC1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC2CCC(C(F)F)CC2)nc(NCC2(F)CCCCC2)n1)N[Dy] | sEH | 1 |
116,842,979 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | COc1cccc(-c2cc(Nc3nc(NCC45CC6CC(CC(C6)C4)C5)nc(N[C@H](CCC4CCCCC4)C(=O)N[Dy])n3)on2)c1 | sEH | 1 |
82,224,788 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3ncc[nH]3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
81,882,356 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(F)c1 | NCCc1nccc(C2CC2)n1 | COC(=O)c1cc(F)cc(Nc2nc(NCCc3nccc(C4CC4)n3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
244,547,354 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | CC(C)(CN)CCC#N | CC(C)(CCC#N)CNc1nc(NCc2cnsc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 1 |
274,831,149 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | COc1ccccc1OCCCCN | Nc1ccc(N2CCOCC2)c(F)c1 | COc1ccccc1OCCCCNc1nc(Nc2ccc(N3CCOCC3)c(F)c2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 1 |
20,540,927 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(O)cc1C(F)(F)F | Cc1cc2cc(CN)ccc2[nH]1 | CCC(C)C(Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2ccc(O)cc2C(F)(F)F)n1)C(=O)N[Dy] | sEH | 1 |
211,035,124 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])c1cccc(Nc2nc(NCCC3CCOC3)nc(Nc3ncnc(=O)[nH]3)n2)c1C(=O)O | HSA | 1 |
221,543,908 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | Nc1ncnc2[nH]ncc12 | Cc1cc(Nc2nc(Nc3cnccc3C(=O)N[Dy])nc(Nc3ncnc4[nH]ncc34)n2)nnc1Cl | HSA | 1 |
82,314,011 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
117,223,344 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCc4cnoc4C4CC4)nc(N[C@H](CCC4CCCCC4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
191,684,915 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2cncc(F)c2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | sEH | 1 |
49,498,420 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cn[nH]c1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCC=Cc2cccnc2)nc(Nc2cn[nH]c2)n1 | HSA | 1 |
193,348,594 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)cn1 | HSA | 1 |
17,369,351 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2ccc(Cl)cc2)cs1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CC(C)(C)OCC(Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)N[Dy] | sEH | 1 |
13,246,596 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)cc(F)c1 | Cl.NCc1cc(Br)no1 | COC(=O)c1cc(F)cc(Nc2nc(NCc3cc(Br)no3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
61,888,188 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Nc1ccc(O)cc1Cl | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(Nc2ccc(O)cc2Cl)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
125,152,191 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(Nc1ccc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cc1)c1ccco1 | BRD4 | 1 |
156,587,752 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4c(F)cccc4N4CCCC4)nc(Nc4cc(-n5cccn5)ccc4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
83,037,140 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | COc1cccc(F)c1CN | COc1cc(CNc2nc(NCc3c(F)cccc3OC)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Br)cn1 | sEH | 1 |
5,237,272 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc2cccnc2c2ncccc12 | Nc1ncnc(=O)[nH]1 | C#CC[C@H](Nc1nc(Nc2ncnc(=O)[nH]2)nc(Nc2cc3cccnc3c3ncccc23)n1)C(=O)N[Dy] | HSA | 1 |
18,836,844 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)CCCCN | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC(OC(C)(C)C)C(Nc1nc(NCCCCS(C)=O)nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,525,549 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(C2CC2)CCCO1 | Nc1c(O)ncnc1O | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3(C4CC4)CCCO3)nc(Nc3c(O)ncnc3O)n2)CC1 | sEH | 1 |
289,219,715 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCc3cncc(F)c3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)o1 | sEH | 1 |
81,738,596 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)n2)c(Cl)n1 | sEH | 1 |
16,129,587 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc(-c2ccc(Cl)cc2)cs1 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)[C@H](C(=O)N[Dy])C1 | BRD4 | 1 |
155,211,272 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1nc2ccccc2s1 | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCc2cncc(F)c2)nc(NCc2nc3ccccc3s2)n1 | sEH | 1 |
192,241,800 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Nc1ccc2c(c1)COC2=O | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc(Br)cc4cccnc34)nc(Nc3ccc4c(c3)COC4=O)n2)c(O)c1 | BRD4 | 1 |
56,558,004 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cccc2ncccc12 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2cccc3ncccc23)nc(NC(CC(=O)N[Dy])c2ccc(C)cc2)n1 | BRD4 | 1 |
81,876,737 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cc1cc(N)cnc1Br | CNC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(Br)c(C)c3)n2)cc1F | sEH | 1 |
278,488,120 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCc1nnc2ncccn12 | Nc1ccc(Br)c(F)n1 | O=C(Cc1ccc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3ccc(Br)c(F)n3)n2)cc1)N[Dy] | HSA | 1 |
195,525,697 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)sc1Br | HSA | 1 |
83,023,868 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Cl.NCCC1CC1 | COCc1ccccc1CNc1nc(NCCC2CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
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