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 |
|---|---|---|---|---|---|---|
83,425,136 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=c1[nH]ccn2c(CCNc3nc(NCCn4cnc5sccc5c4=O)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)nnc12 | sEH | 1 |
98,731,750 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(Nc2nc(Cl)c3[nH]cnc3n2)nc(Nc2ncns2)n1 | HSA | 1 |
116,328,018 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(Nc2nc3nc[nH]c3c(=O)[nH]2)n1 | BRD4 | 1 |
83,246,384 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | C=CCOCCCN | C=CCOCCCNc1nc(NCCc2nc(-c3ccccc3)c(C)s2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,206,160 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1ncnc2c1ncn2C1CCCCO1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)c1C | sEH | 1 |
17,219,851 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc2cccnc2c2ncccc12 | NCc1nc2ccccc2s1 | CC(C)(C)OCC(Nc1nc(NCc2nc3ccccc3s2)nc(Nc2cc3cccnc3c3ncccc23)n1)C(=O)N[Dy] | HSA | 1 |
151,963,338 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | Br.NCc1cccc(Br)n1 | Cn1cc(CNc2nc(NCc3cccc(Br)n3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)c(Br)n1 | BRD4 | 1 |
269,446,227 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | NCc1ccc(CN2CCCC2=O)cc1 | Cc1cc(C)nc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)n1 | BRD4 | 1 |
164,380,263 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(Nc3ccc4c(c3)COC4=O)n2)c1 | BRD4 | 1 |
183,990,165 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cn1nccc1N | Cn1nccc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)n1 | BRD4 | 1 |
82,173,155 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | NCc1cccs1 | NC(=O)N1CCC(CNc2nc(NCc3cccs3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
82,253,642 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | N#Cc1cccnc1N | N#Cc1cccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(F)(F)C(F)(F)F)n1 | sEH | 1 |
83,094,776 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | NCCS(=O)Cc1ccccc1 | COc1nc(Cl)ncc1Nc1nc(NCCS(=O)Cc2ccccc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
4,596,932 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc(Br)ccc1N | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | C#CC[C@H](Nc1nc(Nc2ccc(Br)cc2OC)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1)C(=O)N[Dy] | sEH | 1 |
67,336,656 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCc1cnoc1C1CC1 | N#Cc1ccc(C[C@H](Nc2nc(NCc3cnoc3C3CC3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
82,727,060 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)cn3)n2)cnc1Br | sEH | 1 |
167,140,773 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1sc(CCNc2nc(Nc3cc(C(=O)N[Dy])ccc3Cl)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)nc1-c1ccccc1 | BRD4 | 1 |
124,140,101 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3nc(-c4cccnc4)cs3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)n[nH]1 | sEH | 1 |
82,863,248 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCCC2CC(C)(C)NC2=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
290,453,443 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Cl.Cl.NCc1cncc(F)c1 | NC(=O)c1cc(CNc2nc(NCc3cncc(F)c3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)ccn1 | HSA | 1 |
152,198,335 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCCC3CSC3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)o1 | HSA | 1 |
43,830,144 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc2c(cc1CN)OCO2 | Cl.Cn1cc(N)ccc1=O | COc1cc2c(cc1CNc1nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n1)OCO2 | BRD4 | 1 |
74,321,226 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Cl.Cl.NCc1ccc2scnc2c1 | COc1c(F)cccc1Nc1nc(NCc2ccc3scnc3c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
89,652,082 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | Cn1nnc(N)n1 | CSSCCNc1nc(Nc2nnn(C)n2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
210,838,442 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | NCC1CCCCC(F)(F)C1 | O=C(N[Dy])c1cccc(Nc2nc(NCC3CCCCC(F)(F)C3)nc(NCC3CCC4(CCC4)CO3)n2)c1C(=O)O | sEH | 1 |
54,945,337 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(NCC=Cc3cccnc3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)c1 | HSA | 1 |
82,006,940 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Cl.NCCc1ccno1 | COc1nc(Cl)ncc1Nc1nc(NCCc2ccno2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,517,506 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(NC3=NC(=O)CS3)n2)c(C)s1 | sEH | 1 |
152,197,263 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCCC4CCOC4)nc(Nc4c(F)cccc4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
270,639,398 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | CSSCCN.Cl | CSSCCNc1nc(NCCc2nc(-c3ccccc3)c(C)s2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 1 |
18,780,602 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(CN)cc1C#N.Cl | Cl.NCCC1CC2(CCC2)CO1 | COc1ccc(CNc2nc(NCCC3CC4(CCC4)CO3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1C#N | sEH | 1 |
105,115,914 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCC1CSCCN1Cc1ccccc1 | Cn1cc(Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
83,307,065 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cnsc3)nc(Nc3n[nH]c4cc(F)ccc34)n2)CC1 | sEH | 1 |
118,796,258 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Cl.Cl.NCc1cncc(F)c1 | CC(CNc1nc(NCc2cncc(F)c2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1)N1CCC1 | sEH | 1 |
82,500,554 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(N[Dy])C1CCC(CNc2nc(NC[C@]3(CO)COC[C@H]4CCCN43)nc(Nc3ccc(F)c([N+](=O)[O-])c3)n2)CC1 | sEH | 1 |
81,975,716 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Nc1cc(Cl)c([N+](=O)[O-])cn1 | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)n2)cc1OC | sEH | 1 |
149,159,775 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])c1cc(Br)cc(F)c1Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(Nc2cccc3ncccc23)n1 | BRD4 | 1 |
72,344,398 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cnc(C)c(Br)c4)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
71,979,369 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)sc1C | BRD4 | 1 |
54,541,837 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC4CC(C)(C)NC4=O)nc(Nc4cc(C(=O)N[Dy])ccc4C)n3)ccc2[nH]1 | HSA | 1 |
83,231,840 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | NCc1cc(F)cc(F)c1 | Cc1nc(Nc2nc(NCc3cc(F)cc(F)c3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccc1[N+](=O)[O-] | sEH | 1 |
214,011,097 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN1C(=O)Cc2cc(CNc3nc(NCC=Cc4cccnc4)nc(Nc4cccc(I)c4C(=O)N[Dy])n3)ccc21 | HSA | 1 |
111,821,024 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4sc5c(c4C#N)CCCC5)nc(N[C@H](C(=O)N[Dy])C4CC4)n3)ccc2[nH]1 | sEH | 1 |
83,448,596 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc(Cl)s1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(NCc3cnc(Cl)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
156,301,078 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1 | HSA | 1 |
167,419,677 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCC2(CO)CC3C=CC2C3)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | BRD4 | 1 |
18,078,904 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccc[nH]1 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)CC(Nc1nc(NCc2ccc[nH]2)nc(Nc2cc(C(C)(C)C)[nH]n2)n1)C(=O)N[Dy] | HSA | 1 |
82,371,002 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | Cl.NCC1Cc2ccccc2NC1=O | O=C(N[Dy])C1CCC(CNc2nc(NCc3cscc3C(F)(F)F)nc(NCC3Cc4ccccc4NC3=O)n2)CC1 | sEH | 1 |
83,855,294 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Cl.Cl.NCc1ccc2ccccc2n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccc4ccccc4n3)nc(Nc3ncc([N+](=O)[O-])cn3)n2)CC1 | sEH | 1 |
187,794,849 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCCCOc2cccc(C)c2C)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 1 |
31,019,725 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.Cl.NCc1nc2cnccc2s1 | Cl.Cl.NCc1cncc(F)c1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3cncc(F)c3)nc(NCc3nc4cnccc4s3)n2)cn1 | HSA | 1 |
278,323,040 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCC1CC(CC(N)=O)CO1 | NC(=O)CC1COC(CNc2nc(NCc3cncc(F)c3)nc(Nc3ccc(CC(=O)N[Dy])cc3)n2)C1 | sEH | 1 |
11,783,725 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(C(=O)N2CCOCC2)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
90,714,787 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCc1nc2ccccc2s1 | COc1cncc(Nc2nc(NCc3nc4ccccc4s3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)n1 | HSA | 1 |
72,321,246 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Nc1cc(Cl)c(O)c(Cl)c1 | Cc1ccnc(Cl)c1Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
207,148,917 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Cl.NCc1cc(Br)no1 | CN1CC(CCNc2nc(NCc3cc(Br)no3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)CC1=O | BRD4 | 1 |
115,831,083 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | NCC1CS(=O)(=O)c2ccccc21 | Cc1cc(F)ccc1Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
202,665,108 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | COc1ncccc1N | COc1ncccc1Nc1nc(NCCSC(C)=O)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
83,576,885 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | NCC1CCC(C(F)F)CC1 | O=C(NCCNc1nc(NCC2CCC(C(F)F)CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1cccnc1 | sEH | 1 |
216,543,266 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cccnc3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)c1 | sEH | 1 |
207,603,049 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCCCOc3cccc(F)c3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)[nH]c1=O | HSA | 1 |
125,755,297 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cc1c(Br)cncc1CN.Cl.Cl | Cc1c(Br)cncc1CNc1nc(NCC=Cc2cccnc2)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 1 |
83,726,186 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cc1C(F)(F)F | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(O)cc2C(F)(F)F)n1 | sEH | 1 |
274,713,781 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CNC(=O)c1ccc(N)cc1F | Cc1cc2cc(CN)ccc2[nH]1 | CNC(=O)c1ccc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)cc1F | HSA | 1 |
261,335,622 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1ccc2c(c1)CCCC2=O | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(Nc3ccc4c(c3)CCCC4=O)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)c(C)s1 | BRD4 | 1 |
82,577,711 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | CN(C)c1ncccc1CN.Cl.Cl | CN(C)c1ncccc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1 | sEH | 1 |
81,841,910 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | NC[C@@H]1CCC(=O)N1 | CCSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC[C@@H]2CCC(=O)N2)n1 | sEH | 1 |
81,905,456 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Cc1cnc(F)c(CN)c1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2cc(C)cnc2F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,690,367 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCOCC2)c1 | NCc1cc(C(F)F)on1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(C(F)F)on3)nc(Nc3cccc(N4CCOCC4)c3)n2)CC1 | sEH | 1 |
82,106,657 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Nc1nc2c(s1)COCC2 | Cc1ccc(O)c(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4c(s3)COCC4)n2)n1 | sEH | 1 |
83,435,843 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(C(F)(F)F)co1 | NCc1nc(-c2ccsc2)no1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cc(C(F)(F)F)co3)nc(NCc3nc(-c4ccsc4)no3)n2)CC1 | sEH | 1 |
83,367,866 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cl.NCc1noc2ccc(F)cc12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3noc4ccc(F)cc34)nc(NCC3CCN(c4ccc(Br)cc4)C3)n2)CC1 | sEH | 1 |
167,594,499 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3Cl)nc(Nc3ccc(F)c(Cl)c3F)n2)cc1F | BRD4 | 1 |
108,390,188 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | Cl.NCCc1cc(Br)c(Br)s1 | N#Cc1ccc(CNc2nc(NCCc3cc(Br)c(Br)s3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)nc1 | sEH | 1 |
81,834,098 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Nc1ccc2nsnc2c1 | CCOc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4nsnc4c3)n2)ccn1 | sEH | 1 |
190,059,730 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1cncc(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3cncc(F)c3)n2)c(Cl)c1 | HSA | 1 |
111,397,619 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)n1 | sEH | 1 |
82,284,803 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Cc1ncc(N)cc1Br | Cc1ncc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CNC(=O)C3)n2)cc1Br | sEH | 1 |
81,788,285 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC12CCC(CN)(C1)OC2.Cl | Nc1nc2cc(Br)ccn2n1 | CC12CCC(CNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4nc5cc(Br)ccn5n4)n3)(C1)OC2 | sEH | 1 |
123,798,426 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ncc2cc(N)ccc21 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | Cn1ncc2cc(Nc3nc(NCC4(c5ccc6c(c5)OCO6)CCCCC4)nc(N[C@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
272,934,359 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | NCc1cc2c(s1)CCSC2 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCc2cc3c(s2)CCSC3)nc(NCC2CCC3(CCC3)CO2)n1)N[Dy] | sEH | 1 |
17,408,497 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nccc2cccnc12 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2nccc3cccnc23)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | HSA | 1 |
36,219,066 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1ccc(N)cc1OC | NCCc1ncc(Br)s1 | COc1ccc(Nc2nc(NCCc3ncc(Br)s3)nc(Nc3ccc(OC)c(OC)c3)n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
20,140,743 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | NCCc1ccc(N2CCOCC2)c(F)c1 | CCC(C)C(Nc1nc(NCCc2ccc(N3CCOCC3)c(F)c2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,422,956 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | Nc1ncc(-c2ccccc2)s1 | N#Cc1cccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncc(-c3ccccc3)s2)n1 | sEH | 1 |
244,803,604 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCc1cc(F)cc(F)c1 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCC2CSC2)nc(NCc2cc(F)cc(F)c2)n1)N[Dy] | HSA | 1 |
268,030,931 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(=O)c1ccc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)c(F)c1 | sEH | 1 |
16,522,098 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)ccc1F | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | COC(=O)c1cc(Nc2nc(NCC(O)c3ccc(Cl)s3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
82,181,096 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | Cl.NCC1CCCC1 | O=C(CCNc1nc(NCC2CCCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)Nc1ccncc1 | sEH | 1 |
183,688,513 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccncc1Cl | O=C(N[Dy])c1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccncc3Cl)n2)cc1C(F)(F)F | HSA | 1 |
83,582,657 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Nc1cccc(OCc2ccccc2)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCc3coc4ccccc34)nc(Nc3cccc(OCc4ccccc4)c3)n2)CC1 | sEH | 1 |
82,878,755 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CC1CCCC(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3n[nH]c4c3CN(C(=O)OC(C)(C)C)C4(C)C)n2)O1 | sEH | 1 |
83,174,339 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(C)no3)n2)n1 | sEH | 1 |
87,473,873 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cl.NCC(F)(F)C(N)=O | CSc1ccc(CNc2nc(NCC(F)(F)C(N)=O)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)cc1C#N | sEH | 1 |
41,782,491 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1cc(O)ccc1N | Nc1nc2cc(Br)ccn2n1 | Cc1cc(O)ccc1Nc1nc(Nc2nc3cc(Br)ccn3n2)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1 | BRD4 | 1 |
226,925,385 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(NCC(O)CS(C)=O)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)cc(OC)c1 | BRD4 | 1 |
55,636,554 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | NCc1ccc(F)nc1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3ccc(F)nc3)nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)n2)cc1 | BRD4 | 1 |
247,804,939 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ccc5ccccc5n4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4Cl)n3)ccc2[nH]1 | HSA | 1 |
81,995,405 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)n1 | Nc1nc(F)nc2nc[nH]c12 | COc1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(F)nc4nc[nH]c34)n2)n1 | sEH | 1 |
82,012,373 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | Cl.NCCCNC(=O)C1CCC1 | CS(=O)(=O)CC1(CNc2nc(NCCCNC(=O)C3CCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CCOCC1 | sEH | 1 |
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