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 |
|---|---|---|---|---|---|---|
74,146,432 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCC(C)c4c(Cl)cccc4Cl)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)sc2c1 | HSA | 1 |
130,059,424 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1ccncc1Nc1nc(NCc2nccn2-c2ccccc2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | HSA | 1 |
65,121,960 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1c2ccccc2nc2ccccc12 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3c4ccccc4nc4ccccc34)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
82,513,574 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | NCC1CCCn2ccnc21 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(F)cc(F)c3)nc(NCC3CCCn4ccnc43)n2)CC1 | sEH | 1 |
237,373,713 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc2c(c1)CNC2=O | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Nc4ccc5c(c4)CNC5=O)nc(NC(CC(=O)N[Dy])c4ccc(Br)cc4)n3)cn2)CC1 | BRD4 | 1 |
82,334,768 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3cc(Br)c(Br)s3)nc(NCc3ccc4scnc4c3)n2)CC1 | sEH | 1 |
126,738,012 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Br.NCc1cccc(Br)n1 | Cc1cc(Nc2nc(NCc3cccc(Br)n3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
81,924,041 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | Cc1[nH][nH]c(=O)c1CCN | COC1(CNc2nc(NCCc3c(C)[nH][nH]c3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CCOC1 | sEH | 1 |
269,201,316 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c1 | BRD4 | 1 |
81,973,043 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | COc1ccc(Nc2nc(NCc3cn([C@@H]4COC[C@H]4OC)nn3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1Cl | sEH | 1 |
294,668,498 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(NCc3cncc(F)c3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)n1 | sEH | 1 |
111,159,858 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Nc1ccc2c(c1)CNC2=O | CC(C)(C)c1ocnc1CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | BRD4 | 1 |
167,591,696 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1nc(=O)[nH]cc1Br | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3nc(=O)[nH]cc3Br)n2)c1 | sEH | 1 |
31,209,130 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | N#Cc1cc(N)ccc1F | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2ccc(F)c(C#N)c2)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1 | HSA | 1 |
82,379,192 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
154,570,137 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)sn1 | BRD4 | 1 |
98,619,324 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3CCCOC3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
83,217,548 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | Cl.NCC1CCCC1 | Cc1cnc(Cl)cc1Nc1nc(NCC2CCCC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
18,545,970 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C#N)c1ccc(N)cc1 | CN1CC(CCN)CC1=O | CC(OC(C)(C)C)C(Nc1nc(NCCC2CC(=O)N(C)C2)nc(Nc2ccc(C(C)(C)C#N)cc2)n1)C(=O)N[Dy] | BRD4 | 1 |
81,842,690 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | CCC(C)(O)CCN | CCn1cc2cc(Nc3nc(NCCC(C)(O)CC)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)ccc2n1 | sEH | 1 |
83,791,688 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(Nc3cccc4ocnc34)n2)CC1 | sEH | 1 |
50,165,979 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | Nc1nc(Cl)c2[nH]cnc2n1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCCC(C)S(C)=O)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1 | BRD4 | 1 |
81,800,267 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Cl.Cl.NCc1ccc2scnc2c1 | CCC(CC)(CNc1nc(NCc2ccc3scnc3c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)OC | sEH | 1 |
82,219,187 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Nc1cc(Cl)ccn1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnsc3)nc(Nc3cc(Cl)ccn3)n2)CC1 | sEH | 1 |
40,805,384 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2c(C(=O)N[Dy])ccnc2OC)n1 | sEH | 1 |
16,128,180 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)s1 | BRD4 | 1 |
107,036,596 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1ccc2c(c1)CC(=O)N2 | COc1ccc(O)c(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
83,228,528 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Cl.NCCOc1ccc(F)c(F)c1 | Cc1nc(Cl)ccc1Nc1nc(NCCOc2ccc(F)c(F)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
19,390,065 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Br.Br.NCC1CCCN1c1cccnn1 | CC(OC(C)(C)C)C(Nc1nc(NCC2CCCN2c2cccnn2)nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
257,610,941 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc2c(s1)CCCC2 | O=C(C[C@@H](Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2nc3c(s2)CCCC3)n1)c1ccc(Cl)cc1)N[Dy] | sEH | 1 |
30,499,042 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3nncs3)nc(Nc3cc(N)c(C(=O)N[Dy])cc3OC)n2)sc1Br | HSA | 1 |
18,922,449 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc2cccc(N)c2n1 | Nc1ccc2c(c1)CNC2=O | Cc1ccc2cccc(Nc3nc(Nc4ccc5c(c4)CNC5=O)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n3)c2n1 | BRD4 | 1 |
7,331,659 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1c(Br)cncc1Br | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | C=CCC(Nc1nc(NCc2c(Br)cncc2Br)nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)n1)C(=O)N[Dy] | HSA | 1 |
83,581,733 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCc3coc4ccccc34)nc(NCc3nccn3-c3ccccc3)n2)CC1 | sEH | 1 |
187,830,585 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cccnc3C)n2)c(OC2CCOC2)c1 | BRD4 | 1 |
72,464,651 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4CC(=O)N(Cc5ccccc5)C4)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
82,647,626 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)cc1C(F)(F)F | sEH | 1 |
59,734,825 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCCC(=O)Nc1ccncc1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCCC(=O)Nc2ccncc2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
99,605,447 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(NCc2cc3c(s2)CCSC3)nc(NCC2CCN(CC(F)F)CC2)n1 | sEH | 1 |
20,982,813 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccccc1OCCCCN | CN(C)c1ncccc1CN.Cl.Cl | CCCCC(Nc1nc(NCCCCOc2ccccc2OC)nc(NCc2cccnc2N(C)C)n1)C(=O)N[Dy] | BRD4 | 1 |
17,234,466 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
236,843,686 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1cnc(N)cn1 | Nc1ncnc(=O)[nH]1 | Cc1cnc(Nc2nc(Nc3ncnc(=O)[nH]3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)cn1 | HSA | 1 |
258,223,449 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CC(=O)SCCN.Cl | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCCSC(C)=O)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 1 |
25,098,311 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CC(C)(CN)CCC#N | NCC1(Cc2ccccc2)CC1 | CN(c1nc(NCC(C)(C)CCC#N)nc(NCC2(Cc3ccccc3)CC2)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | sEH | 1 |
82,297,586 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Nc1n[nH]c2cc(Cl)ccc12 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3CCCC3(F)F)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)CC1 | sEH | 1 |
116,445,091 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(Nc3ccc4cnccc4c3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)n1 | HSA | 1 |
54,726,087 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Nc1ccc2c(c1)CNC2=O | COc1cc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)ccn1 | BRD4 | 1 |
252,072,764 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | CC(C)(CN)CCC#N | Cc1ccccc1-c1csc(Nc2nc(NCC(C)(C)CCC#N)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)n1 | sEH | 1 |
228,942,910 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | Cl.NCc1nnc2ncccn12 | CN1CCN(CCNc2nc(NCc3nnc4ncccn34)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)CC1 | HSA | 1 |
183,540,322 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)n1 | HSA | 1 |
81,947,864 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | NCC1CS(=O)(=O)c2ccccc21 | COc1cc(C#N)c(F)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CS(=O)(=O)c3ccccc32)n1 | sEH | 1 |
125,377,294 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCC(CC)Oc2ccccc2C)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 1 |
83,131,886 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Nc1cc(C(F)(F)F)cnc1Cl | Cc1c(F)cccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1 | sEH | 1 |
289,209,016 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc(Br)cn2ccnc12 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCc2ccc(O)c3ncccc23)nc(Nc2nc(Br)cn3ccnc23)n1 | HSA | 1 |
19,441,326 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)ccc1F | BRD4 | 1 |
237,292,077 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCON(CC)C(=O)CN.Cl | CCON(CC)C(=O)CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
123,613,400 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCC1CCC(C(F)F)CC1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(NCc2cncc(F)c2)nc(NCC2CCC(C(F)F)CC2)n1 | sEH | 1 |
236,683,041 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COc1ccc(N)cc1OC | Cc1conc1CN | COc1ccc(Nc2nc(NCc3nocc3C)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)cc1OC | BRD4 | 1 |
104,152,471 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ncc(Cl)c(Cl)n1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ncc(Cl)c(Cl)n2)n1 | HSA | 1 |
103,258,806 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1 | BRD4 | 1 |
83,089,040 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | Nc1n[nH]c2cc(Cl)ccc12 | COc1cnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)nc1 | sEH | 1 |
180,260,038 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)cn1 | HSA | 1 |
217,960,362 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | NC[C@@H]1CCC(=O)N1 | CC(F)(F)CNc1nc(NC[C@@H]2CCC(=O)N2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | BRD4 | 1 |
192,246,496 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | HSA | 1 |
74,332,833 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4ccc(F)cc4OC)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)cc2)ccn1 | BRD4 | 1 |
125,070,960 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCc1nc2cnccc2s1 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(NCc2nc3cnccc3s2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
95,073,932 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | COc1cncc(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)n1 | sEH | 1 |
268,330,280 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | NCC1(Cc2ccccc2)CC1 | CSSCCNc1nc(NCC2(Cc3ccccc3)CC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 1 |
268,686,910 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(Nc2ccc(O)cc2Cl)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | HSA | 1 |
210,217,726 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | O=C(N[Dy])c1cccc(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(Nc3nc(-c4cccnc4)cs3)n2)c1 | HSA | 1 |
34,762,807 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Cc1cc2cc(CN)ccc2[nH]1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)n2)c1 | HSA | 1 |
2,048,871 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNC2=O | NCc1ccc(F)nc1 | C#CC[C@@H](Nc1nc(NCc2ccc(F)nc2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
259,590,819 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COc1nc(Cl)ncc1N | NCc1ccc(CN2CCCC2=O)cc1 | COc1nc(Cl)ncc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | BRD4 | 1 |
272,780,932 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Cl.Cl.NCc1ncc[nH]1 | Cc1ccnc(Cl)c1Nc1nc(NCc2ncc[nH]2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 1 |
201,341,583 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cn1cc(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)c(=O)[nH]c1=O | BRD4 | 1 |
113,313,681 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | C=CCOC(C)CN | Cl.Cn1cc(N)ccc1=O | C=CCOC(C)CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 1 |
207,510,851 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4cncc(F)c4)nc(NCc4cn5cc(Cl)ccc5n4)n3)c2O)c1 | sEH | 1 |
83,633,420 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | CC1(C)CCOC1CCN | CC1(C)CCOC1CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2c3c(cc4c2CCC4)CCC3)n1 | sEH | 1 |
244,010,450 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CC(CNc1nc(Nc2ncc([N+](=O)[O-])s2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
55,706,479 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CN(CC(F)(F)F)C(=O)CN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCC(=O)N(C)CC(F)(F)F)nc(NCc3ccc4[nH]c(C)cc4c3)n2)cc1 | HSA | 1 |
83,554,952 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(NCCC(=O)NC3CCCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
58,259,926 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1ncc[nH]1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ncc[nH]3)nc(Nc3ccc(C)cc3C(=O)N[Dy])n2)n1 | HSA | 1 |
9,477,163 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC(=O)NC1CCCC1 | Nc1nccc(=O)[nH]1 | C=CC[C@@H](Nc1nc(NCCC(=O)NC2CCCC2)nc(Nc2nccc(=O)[nH]2)n1)C(=O)N[Dy] | HSA | 1 |
218,624,841 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NCC(O)COc4ccccc4Br)nc(Nc4ccnc(C(=O)N[Dy])c4)n3)cn2)CC1 | BRD4 | 1 |
82,276,670 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Nc1cncc(F)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCCC3)nc(Nc3cncc(F)c3)n2)CC1 | sEH | 1 |
95,333,492 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2nc3ccc(Cl)cc3s2)n1 | sEH | 1 |
123,078,250 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCc2cncc(F)c2)nc(Nc2ncc([N+](=O)[O-])s2)n1 | HSA | 1 |
91,170,059 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4CC5(CC5)CO4)nc(N[C@@H](Cc4c(F)c(F)c(F)c(F)c4F)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
214,138,722 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)C1CCC1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCCCNC(=O)C4CCC4)nc(Nc4cccc(I)c4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
204,537,574 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCc3cc(=O)c(O)co3)nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)n2)o1 | HSA | 1 |
103,856,099 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(F)cc(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)c1 | sEH | 1 |
44,429,478 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(O)c(Cl)c1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1)c1c(Cl)cccc1Cl | BRD4 | 1 |
139,262,401 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | NCC1CSCCN1Cc1ccccc1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCC2CSCCN2Cc2ccccc2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
238,539,154 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1nc(-c2cccnc2)cs1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2(CC(=O)N[Dy])CCCCC2)nc(Nc2nc(-c3cccnc3)cs2)n1 | HSA | 1 |
18,075,396 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.NCCNC(=O)c1ccn[nH]1 | CC(C)CC(Nc1nc(NCCNC(=O)c2ccn[nH]2)nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,734,772 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | CC(CN)c1nccs1 | CC(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1)c1nccs1 | sEH | 1 |
17,107,271 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | NCC1CC2(CC2)CO1 | CC(C)(C)OCC(Nc1nc(NCCC2CSC2)nc(NCC2CC3(CC3)CO2)n1)C(=O)N[Dy] | sEH | 1 |
82,272,557 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | COC(=O)c1cc(N)cc(O)c1 | COC(=O)c1cc(O)cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC4CC3C3CC43)n2)c1 | sEH | 1 |
284,655,225 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | Cc1cnc(F)c(CN)c1 | COc1ncccc1Nc1nc(NCc2cc(C)cnc2F)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
83,368,163 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Nc1cc(-c2ccccc2)[nH]n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(Nc3cc(-c4ccccc4)[nH]n3)n2)CC1 | sEH | 1 |
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