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 |
|---|---|---|---|---|---|---|
56,255,407 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cn1cncc1C(CN)N1CCCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(NCC(c3cncn3C)N3CCCC3)n2)cc1 | HSA | 1 |
140,325,429 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1ccc(F)c(N)c1 | Cc1ccc(F)c(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)c1 | BRD4 | 1 |
83,362,838 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Nc1ccc2c(c1)C(=O)CCC2 | O=C1CCCc2ccc(Nc3nc(NCC4CCC5(CCC5)CO4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)cc21 | sEH | 1 |
20,566,596 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNC2=O | Cc1nc(CCN)sc1C | CCC(C)C(Nc1nc(NCCc2nc(C)c(C)s2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
184,563,288 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Cl.Cn1cc(N)ccc1=O | Cc1nccn1-c1ncccc1CNc1nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
60,240,993 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CSC1(CN)CCOCC1.Cl | Cl.Cn1cc(N)ccc1=O | CSC1(CNc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)CCOCC1 | BRD4 | 1 |
49,057,745 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4n[nH]c5c4CN(C(=O)OC(C)(C)C)C5(C)C)nc(Nc4c(C)cc(Br)cc4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
187,922,973 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1nc2cccc(Br)n2n1 | Cn1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3nc4cccc(Br)n4n3)n2)ccc1=O | BRD4 | 1 |
81,723,278 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCOCCCN | COc1ccccc1-c1nnc(N)s1 | C=CCOCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nnc(-c3ccccc3OC)s2)n1 | sEH | 1 |
264,443,997 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | CC(CCN)S(C)=O | CC(CCNc1nc(NCc2c(F)cccc2N2CCCC2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1)S(C)=O | BRD4 | 1 |
50,562,441 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | NCc1nccs1 | Cc1nnc(CCCNc2nc(NCc3nccs3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)s1 | BRD4 | 1 |
109,449,217 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(CCN)S(C)=O | CC(CCNc1nc(NCc2cncc(F)c2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1)S(C)=O | HSA | 1 |
208,783,036 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCC(c3cncn3C)N3CCCC3)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)n1 | HSA | 1 |
105,740,612 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC4CC(C)(C)NC4=O)nc(N[C@@H](Cc4cccs4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
195,991,316 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cl.NCC(=O)NCc1ccncc1 | O=C(CNc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2ccc3ncoc3c2)n1)NCc1ccncc1 | sEH | 1 |
82,127,510 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NCCc3ncc(C)s3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n(C(C)C)n1 | sEH | 1 |
44,470,752 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cn1cc(C(F)F)c(CN)n1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCc2nn(C)cc2C(F)F)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
69,110,098 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCC=Cc1cccnc1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCC=Cc4cccnc4)nc(N[C@@H](CC(=O)N[Dy])c4ccc(C#N)cc4)n3)sc2c1 | HSA | 1 |
82,701,692 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Cc1cnc(Cl)nc1N | Cc1cnc(Cl)nc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc3ncccc23)n1 | sEH | 1 |
82,813,724 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | NCCc1nccc(C2CC2)n1 | C=CCSCCNc1nc(NCCc2nccc(C3CC3)n2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
59,000,535 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cc1cnc(F)c(CN)c1 | CNC(=O)c1ccc(Nc2nc(NCc3cc(C)cnc3F)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
472,552 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | C#CCOc1cccc(CN)c1.Cl | C#CCOc1cccc(CNc2nc(NCC=Cc3cccnc3)nc(N[C@@H](CC#C)CC(=O)N[Dy])n2)c1 | HSA | 1 |
90,613,543 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Nc1nc2ccccc2o1 | COC(=O)c1cncc(Nc2nc(Nc3nc4ccccc4o3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)c1 | HSA | 1 |
83,205,050 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Cc1ccccc1-n1nc(C)c(CNc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1C | sEH | 1 |
273,472,857 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | C=CCOCCN | Nc1ccc2c(c1)CNC2=O | C=CCOCCNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | BRD4 | 1 |
47,380,323 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Nc1ccc2c(c1)CNC2=O | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2nnn(C)c2C(F)F)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
13,978,308 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(Cl)c1 | NCc1cn2cc(Cl)ccc2n1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2ccc(F)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
202,977,096 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Nc1ccc2c(c1)CNC2=O | Cc1c(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)oc2ccc(F)cc12 | BRD4 | 1 |
289,950,913 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | NCc1cnns1 | CN1CC2(CCC1CNc1nc(NCc3cnns3)nc(N3CC[C@@H]3C(=O)N[Dy])n1)CC2 | HSA | 1 |
111,916,542 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NCc2c(F)cccc2N2CCCC2)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | BRD4 | 1 |
188,277,499 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3CCCN3c3cccnn3)nc(Nc3ccc(-n4cncn4)cc3)n2)cc1 | HSA | 1 |
82,453,748 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | Nc1ccc2c(c1)CCCC2=O | O=C1CCCc2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC4(OCCO)CCC4)n3)ccc21 | sEH | 1 |
212,717,823 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCc1cccnc1OC(F)F | COc1ccc(Nc2nc(NCc3cccnc3OC(F)F)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
82,528,484 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccccc3N3CCOCC3)nc(Nc3cn4nc(Cl)ccc4n3)n2)CC1 | sEH | 1 |
187,899,493 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(N)nnc1Cl | Cc1cc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)nnc1Cl | HSA | 1 |
267,426,047 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCc2cncc(F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 1 |
83,778,869 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Cl.NCC1Cc2ccccc2NC1=O | O=C1Nc2ccccc2CC1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cccc(OC(F)F)c2)n1 | sEH | 1 |
129,521,578 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3ccc4cnccc4c3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)n[nH]1 | HSA | 1 |
72,759,717 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
82,718,762 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1[N+](=O)[O-] | Cl.NCc1cnc(Cl)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnc(Cl)s3)nc(Nc3ccncc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
82,063,208 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Nc1nc(F)nc2nc[nH]c12 | Cc1cc(F)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(F)nc3nc[nH]c23)n1 | sEH | 1 |
81,932,162 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | Cl.NCc1cc(Br)no1 | COCOCCCNc1nc(NCc2cc(Br)no2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
269,606,431 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCc2cncc(F)c2)nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)n1)N[Dy] | HSA | 1 |
246,483,504 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4ccc(OC)c(OC)c4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4)n3)sc2c1 | BRD4 | 1 |
21,321,785 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | NCC1(C2CC2)CCCO1 | CCCCC(Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NCC2(C3CC3)CCCO2)n1)C(=O)N[Dy] | sEH | 1 |
210,298,161 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | NCCS(=O)Cc1ccccc1 | CC(C)(C#N)c1ccc(Nc2nc(NCCS(=O)Cc3ccccc3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)cc1 | BRD4 | 1 |
188,076,368 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4(c5cnn(C)c5)CCCO4)nc(Nc4ccc(C(=O)N[Dy])cc4)n3)ccc2[nH]1 | sEH | 1 |
17,458,500 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C#N)c1ccc(N)cc1 | Nc1nc2cc(Br)ccn2n1 | CC(C)CC(Nc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(Nc2nc3cc(Br)ccn3n2)n1)C(=O)N[Dy] | BRD4 | 1 |
192,954,403 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1 | HSA | 1 |
227,663,563 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])c1ccc2nc(Nc3nc(Nc4nc5ccc(Cl)cc5s4)nc(Nc4ncc(Cl)cc4Cl)n3)sc2c1 | HSA | 1 |
168,050,882 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | COc1ccc(O)c(Nc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)c1 | sEH | 1 |
244,915,593 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ncc[nH]c1=O | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2ncc[nH]c2=O)n1)N[Dy] | BRD4 | 1 |
18,992,621 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC=Cc1cccnc1 | Nc1ncc([N+](=O)[O-])s1 | CC(OC(C)(C)C)C(Nc1nc(NCC=Cc2cccnc2)nc(Nc2ncc([N+](=O)[O-])s2)n1)C(=O)N[Dy] | sEH | 1 |
184,914,706 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(NC[C@]3(CO)COC[C@H]4CCCN43)n2)cc1Cl | HSA | 1 |
74,169,254 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CC1CCCC(CNc2nc(NCc3ccc(O)c4ncccc34)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)O1 | sEH | 1 |
82,452,122 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(OCCO)CCC2)n1 | sEH | 1 |
83,368,628 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCC2CCOC3(CCOCC3)C2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1ccsc1 | sEH | 1 |
82,320,179 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | NCC1CCC2CC2C1 | O=C(NCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCC3CC3C2)n1)c1ccccc1F | sEH | 1 |
82,610,123 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | N#Cc1ccccc1N | N#Cc1ccccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | sEH | 1 |
256,982,370 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1ccc2c(c1)CNC2=O | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1 | BRD4 | 1 |
81,984,686 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | Cc1nc(Cl)c(N)c(Cl)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3c(Cl)nc(C)nc3Cl)n2)n1 | sEH | 1 |
82,459,448 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cl.NCc1nc2cc(F)ccc2o1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4cc(F)ccc4o3)nc(NCC3CCC(C(F)F)CC3)n2)CC1 | sEH | 1 |
252,831,438 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC1(CCCCNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)OCCO1 | BRD4 | 1 |
232,478,937 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3cc(Cl)ncc3C)nc(N3CCCC3C(=O)N[Dy])n2)s1 | BRD4 | 1 |
240,963,910 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCc1ccc(NC(=O)c2ccco2)cc1 | COC(=O)c1cncc(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)c1 | HSA | 1 |
41,608,212 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COC(CN)C1CCOC1 | Nc1ccc2c(c1)CNC2=O | COC(CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1)C1CCOC1 | BRD4 | 1 |
271,586,320 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4nc(-c5ccc(NS(C)(=O)=O)cc5)cs4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc([N+](=O)[O-])cc4)n3)ccc2[nH]1 | HSA | 1 |
270,953,708 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ccc2[nH]ncc2c1 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCCC2CSC2)nc(Nc2ccc3[nH]ncc3c2)n1)N[Dy] | sEH | 1 |
270,500,060 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CS(=O)(=O)c1ccc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)cc1F | sEH | 1 |
82,615,556 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ccc(F)c([N+](=O)[O-])c4)n3)sc2C1 | sEH | 1 |
81,999,986 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | CCS(=O)(=O)N1CC(CN)C1.Cl | CCS(=O)(=O)N1CC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncc(OC)cn3)n2)C1 | sEH | 1 |
82,467,950 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cl.NCC(=O)NCc1ccncc1 | O=C(CNc1nc(NCCC(=O)NC2CCCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)NCc1ccncc1 | sEH | 1 |
182,201,877 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1nccc(=O)[nH]1 | COc1ccc(CNc2nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)nc(Nc3nccc(=O)[nH]3)n2)c(C)c1OC | BRD4 | 1 |
81,372,999 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | NCCC1CCOC1 | O=C(N[Dy])C1(Nc2nc(NCCC3CCOC3)nc(NCC3CCC(F)(F)CC3)n2)CCc2ccccc21 | BRD4 | 1 |
120,343,280 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(NCc3cncc(F)c3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)sc1C | sEH | 1 |
113,830,392 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1cc2c(s1)CCSC2 | Cn1cc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)ccc1=O | BRD4 | 1 |
74,343,429 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cc1conc1CN | COc1ccc(CNc2nc(NCc3nocc3C)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
83,293,679 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | Nc1cnccn1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccc4ccccc4n3)nc(Nc3cnccn3)n2)CC1 | sEH | 1 |
82,725,065 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)c(Cl)c3)n2)o1 | sEH | 1 |
53,892,496 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.Cl.NCc1cncc(F)c1 | CN1CCN(C(=O)CCN)CC1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCCC(=O)N3CCN(C)CC3)nc(NCc3cncc(F)c3)n2)c1C | HSA | 1 |
82,348,811 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,522,805 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | NCCc1nccc(C2CC2)n1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3nccc(C4CC4)n3)nc(NCc3cccc4c3OCO4)n2)CC1 | sEH | 1 |
73,265,547 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | Nc1[nH]c(=O)ncc1F | COc1ccc(Nc2nc(Nc3[nH]c(=O)ncc3F)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)cc1[N+](=O)[O-] | BRD4 | 1 |
44,430,204 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(O)c(Cl)c1 | Cn1cc(N)cn1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2cnn(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
193,797,786 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(Nc3ccc4c(c3)CNC4=O)n2)c(OC(F)(F)F)c1 | BRD4 | 1 |
261,145,792 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | NCCC1CSC1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(C[C@@H](Nc1nc(NCCC2CSC2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1)c1cccs1)N[Dy] | HSA | 1 |
234,125,176 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1cccc(-n2cncn2)c1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])C1CCN(c2nc(Nc3cccc(-n4cncn4)c3)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)C1 | HSA | 1 |
275,076,576 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.Cn1cc(N)ccc1=O | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 1 |
188,069,946 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Cl.Cl.NCCCN1CCNC(=O)C1 | O=C1CN(CCCNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ccc(O)cc3Cl)n2)CCN1 | BRD4 | 1 |
75,154,462 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2n[nH]c3cc(F)ccc23)nc(Nc2nccc3cccnc23)n1 | HSA | 1 |
268,874,954 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 1 |
8,304,889 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1ccc(O)cc1Cl | Cc1cc2cc(CN)ccc2[nH]1 | C=CCC[C@@H](Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2ccc(O)cc2Cl)n1)C(=O)N[Dy] | HSA | 1 |
83,352,848 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | CCn1nccc1CN | CCn1nccc1CNc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
187,899,169 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CN1CCN(c2ccc(N)cc2F)CC1 | CN1CCN(c2ccc(Nc3nc(NCc4cncc(F)c4)nc(Nc4ccc(C(=O)N[Dy])cc4)n3)cc2F)CC1 | HSA | 1 |
188,201,645 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])c1ccc(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(NCc3cccc(C(F)(F)F)c3)n2)cc1 | sEH | 1 |
67,225,760 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC1CSC1 | Nc1ccc(Cl)nc1Cl | N#Cc1ccc(C[C@H](Nc2nc(NCCC3CSC3)nc(Nc3ccc(Cl)nc3Cl)n2)C(=O)N[Dy])cc1 | sEH | 1 |
82,214,663 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(NCc3cn[nH]c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
135,015,832 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(Nc2cn[nH]c2)nc(Nc2cc(=O)[nH]c(=O)[nH]2)n1 | HSA | 1 |
236,469,990 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(CN)OC(C)(C)C.Cl | Nc1ccc2c(c1)CNC2=O | CC(CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1)OC(C)(C)C | BRD4 | 1 |
83,659,217 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(F)c(F)c(F)c2)n1 | sEH | 1 |
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