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 |
|---|---|---|---|---|---|---|
182,057,567 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc2cc(Br)ccn2n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2nc3cc(Br)ccn3n2)n1 | sEH | 1 |
221,637,403 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | N#Cc1ccnc(N)c1 | N#Cc1ccnc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3cnccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
193,494,358 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)c1 | HSA | 1 |
63,211,896 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(=O)SCCN.Cl | NCc1ccc(NC(=O)c2ccco2)cc1 | CC(=O)SCCNc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | BRD4 | 1 |
62,463,522 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cc1cc(N)ccc1F | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ccc(F)c(C)c2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
192,404,687 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CS(=O)CC(O)CN.Cl | CS(=O)CC(O)CNc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | sEH | 1 |
82,147,460 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cc1ncccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)n1 | sEH | 1 |
273,987,981 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.Cn1cc(N)ccc1=O | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | Cn1cc(Nc2nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)ccc1=O | BRD4 | 1 |
248,653,915 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | CC(C)(C)c1cc(N)n[nH]1 | COc1ccc(CNc2nc(Nc3cc(C(C)(C)C)[nH]n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c(C)c1OC | HSA | 1 |
273,610,310 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CN1CCN(CCN)CC1 | Cl.Cl.NCc1cncc(F)c1 | CN1CCN(CCNc2nc(NCc3cncc(F)c3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)CC1 | sEH | 1 |
18,698,124 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1cc(Nc2nc(Nc3cc(-c4ccc(Cl)cc4)sc3C(=O)OC)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)ccc1Cl | BRD4 | 1 |
82,015,034 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | COc1cccc(N)n1 | COc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCCC3NS(C)(=O)=O)n2)n1 | sEH | 1 |
74,419,575 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Cl.Cn1cc(N)ccc1=O | Cc1c(Br)cccc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
16,850,372 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | CC(C)(C)OCC(Nc1nc(NCc2cncc(F)c2)nc(NCc2nc3ccccc3c(=O)[nH]2)n1)C(=O)N[Dy] | sEH | 1 |
212,544,822 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Nc1ccc(F)c(Cl)c1 | CCC(CNc1nc(Nc2ccc(F)c(Cl)c2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
55,376,957 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCCc2nc3c(n2Cc2nccn2C)CCCC3)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | sEH | 1 |
82,975,187 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | COc1cccc(-c2cc(N)on2)c1 | COC(=O)c1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(-c4cccc(OC)c4)no3)n2)ccc1F | sEH | 1 |
280,409,926 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4cnccc4C)nc(N4CCC[C@H]4C(=O)N[Dy])n3)sc2c1 | HSA | 1 |
81,935,474 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | Nc1ncccc1C=O | COCc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncccc3C=O)n2)cc1 | sEH | 1 |
44,144,198 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCC2(CCC2)CO1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NCC2CCC3(CCC3)CO2)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | sEH | 1 |
165,502,522 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1cccc2ocnc12 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(Nc3cccc4cnccc34)nc(Nc3cccc4ocnc34)n2)c1 | HSA | 1 |
117,558,682 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | NCc1cccs1 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCc2cccs2)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
183,540,800 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCC#Cc1cccnc1 | O=C(N[Dy])c1ccc(Nc2nc(NCC#Cc3cccnc3)nc(NCc3cncc(F)c3)n2)cc1C(F)(F)F | sEH | 1 |
203,602,089 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1cc[nH]c(=O)c1 | O=C1NCc2cc(Nc3nc(Nc4cc[nH]c(=O)c4)nc(Nc4ccc(I)cc4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
82,214,660 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(NCc3cn[nH]c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
82,500,434 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | Nc1[nH]c(=O)ncc1F | O=C(N[Dy])C1CCC(CNc2nc(NC[C@]3(CO)COC[C@H]4CCCN43)nc(Nc3[nH]c(=O)ncc3F)n2)CC1 | sEH | 1 |
82,340,681 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | CCOC(=O)c1csc(N)n1 | CCOC(=O)c1csc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NC[C@@H]3CCCO3)n2)n1 | sEH | 1 |
253,887,878 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | NCC1(Cc2ccccc2)CC1 | CC(C)(CCC#N)CNc1nc(NCC2(Cc3ccccc3)CC2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 1 |
102,591,543 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | NCc1cccnc1OC(F)F | COC(=O)c1ccc(Nc2nc(NCc3cccnc3OC(F)F)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)cc1C | BRD4 | 1 |
238,406,611 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCc1cncc(F)c1 | O=C(CC1(CNc2nc(NCc3cncc(F)c3)nc(Nc3ccc(Cn4ccnc4)cc3)n2)CCCCC1)N[Dy] | HSA | 1 |
153,594,187 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Cl.NCc1nnc2ncccn12 | O=C(O)c1c(I)c(Nc2nc(NCc3nnc4ncccn34)nc(Nc3ncccc3CO)n2)c(I)c(C(=O)N[Dy])c1I | HSA | 1 |
83,580,308 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1ccncc1F | Cl.NCc1nc2ccccc2c(=O)[nH]1 | O=c1[nH]c(CNc2nc(NCCc3ccncc3F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nc2ccccc12 | sEH | 1 |
66,638,137 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COC(=O)c1cc(N)ccc1Cl | NCc1ccon1 | COC(=O)c1cc(Nc2nc(NCc3ccon3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ccc1Cl | HSA | 1 |
208,205,222 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1ccc(C)c(CN)n1 | CCOC(=O)c1ncccc1Nc1nc(NCc2nc(C)ccc2C)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | sEH | 1 |
271,785,335 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(NCc4cncc(F)c4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc([N+](=O)[O-])cc4)n3)(C1)OC2 | sEH | 1 |
276,432,735 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCc4c[nH]c5ccccc45)nc(N4CCC[C@@H]4CC(=O)N[Dy])n3)n2n1 | BRD4 | 1 |
284,966,832 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | Nc1c(O)ncnc1O | O=C(NCCNc1nc(Nc2c(O)ncnc2O)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1)c1ccn[nH]1 | BRD4 | 1 |
82,082,570 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1[N+](=O)[O-] | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C)c([N+](=O)[O-])cn3)n2)n[nH]1 | sEH | 1 |
258,370,530 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CNC(=O)c1ccc(N)cc1F | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CNC(=O)c1ccc(Nc2nc(NCCCN3C(=O)NC(C)(C)C3=O)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cc1F | BRD4 | 1 |
213,561,027 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCCSC(C)=O)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)[nH]1 | BRD4 | 1 |
163,586,448 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc(C(=O)NC)c(F)c3)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)cc1 | BRD4 | 1 |
31,379,991 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(N)ncn1 | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3cc(C)ncn3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cn1 | BRD4 | 1 |
229,606,263 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
272,761,598 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | NCC1CCC(C(F)F)CC1 | Cc1ccc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)cc1Br | sEH | 1 |
255,786,165 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(Cl)c(F)c(Cl)c1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
82,663,700 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | NCCc1ncc(Br)s1 | O=C1CCCc2cc(Nc3nc(NCCc4ncc(Br)s4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)ccc21 | sEH | 1 |
102,796,043 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(C#N)cc1N | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(C#N)ccc4C)nc(N[C@@H](Cc4ccccc4F)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
126,567,646 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | COC(=O)c1cncc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)c1 | HSA | 1 |
203,589,035 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ccc([N+](=O)[O-])cn2)n1 | sEH | 1 |
229,085,742 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | COc1nc(Br)ccc1Nc1nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
257,282,718 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CNC(=O)c1ccc(N)cc1F | N#CC1=C(N)CCC1 | CNC(=O)c1ccc(Nc2nc(NC3=C(C#N)CCC3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)cc1F | BRD4 | 1 |
18,362,808 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(O)cc1C(F)(F)F | Nc1[nH]c(=O)ncc1F | CC(C)CC(Nc1nc(Nc2ccc(O)cc2C(F)(F)F)nc(Nc2[nH]c(=O)ncc2F)n1)C(=O)N[Dy] | BRD4 | 1 |
82,063,130 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Nc1cn[nH]c1 | Cc1cc(F)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cn[nH]c2)n1 | sEH | 1 |
273,215,122 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | NCCc1ccc(N2CCOCC2)c(F)c1 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCCc2ccc(N3CCOCC3)c(F)c2)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N[Dy] | HSA | 1 |
280,985,624 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3cccc4cnccc34)nc(N3CCC[C@H]3C(=O)N[Dy])n2)cc1 | sEH | 1 |
292,977,614 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(Nc2cccc3ocnc23)n1 | sEH | 1 |
83,611,328 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | NCc1cc(C(F)F)on1 | O=C1CCCN1Cc1ccccc1CNc1nc(NCc2cc(C(F)F)on2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
65,413,747 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCC(C)(CC(C)C)NC(=O)c2cc(Cl)c(Cl)[nH]2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | HSA | 1 |
83,049,404 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | N#Cc1ccnc(N)c1 | COc1cc2c(cc1CNc1nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(C#N)ccn3)n1)OCO2 | sEH | 1 |
18,620,133 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCN1CCN(Cc2ccc(N)nc2)CC1 | COc1ccc(N)cc1OC | CCN1CCN(Cc2ccc(Nc3nc(Nc4ccc(OC)c(OC)c4)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n3)nc2)CC1 | BRD4 | 1 |
260,402,115 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CC(=O)SCCN.Cl | Cl.NCCNC(N)=O | CC(=O)SCCNc1nc(NCCNC(N)=O)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | BRD4 | 1 |
81,800,204 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Cl.Cl.NCC(O)c1ccncc1 | CCC(CC)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(O)c2ccncc2)n1)OC | sEH | 1 |
153,588,316 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2nccc(-c3cccnc3)n2)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1 | HSA | 1 |
285,071,631 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | CC(CCN)S(C)=O | CC(CCNc1nc(Nc2cnc(C#N)c(C(F)(F)F)c2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1)S(C)=O | BRD4 | 1 |
81,837,662 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Nc1nc(-c2ccc(Cl)cc2)cs1 | CCS(=O)(=O)N1CC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(-c4ccc(Cl)cc4)cs3)n2)C1 | sEH | 1 |
81,816,761 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Cc1nc(N)ccc1[N+](=O)[O-] | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc([N+](=O)[O-])c(C)n2)n1 | sEH | 1 |
82,757,759 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncc(Cl)c(Cl)n2)n1 | sEH | 1 |
82,386,824 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | NCc1nc(-c2ccsc2)no1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc(-c4ccsc4)no3)nc(Nc3ccc(O)cc3Cl)n2)CC1 | sEH | 1 |
213,708,507 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cc1cc(Cl)nc(Cl)c1N | CNC(=O)c1ccc(Nc2nc(Nc3cccc(I)c3C(=O)N[Dy])nc(Nc3c(C)cc(Cl)nc3Cl)n2)cc1F | BRD4 | 1 |
82,185,137 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(NCCNC(=O)c3cnccn3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)sc1C | sEH | 1 |
55,327,428 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
285,709,929 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCc1nc2c(s1)CCCCC2 | COc1ccc(Nc2nc(NCc3nc4c(s3)CCCCC4)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
173,500,476 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | NCc1ccc(CN2CCCC2=O)cc1 | COc1ccc(O)c(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)c1 | BRD4 | 1 |
208,386,862 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Nc1cc(Br)cn2ccnc12 | COc1cncc(Nc2nc(Nc3cccc(Br)c3C(=O)N[Dy])nc(Nc3cc(Br)cn4ccnc34)n2)n1 | HSA | 1 |
81,749,741 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.Cl.NCc1cncc(F)c1 | CC(C)(CCC#N)CNc1nc(NCc2cncc(F)c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
100,013,874 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC1(C)CC(CCN)C(=O)N1.Cl | CC1(C)CC(CCNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)C(=O)N1 | BRD4 | 1 |
119,693,820 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2ccc3[nH]ncc3c2)n1 | BRD4 | 1 |
82,357,436 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCc3cccc4cc[nH]c34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)nc1 | sEH | 1 |
195,782,402 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCCC3CSC3)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)n[nH]1 | sEH | 1 |
163,566,093 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Nc1nc2c(Br)cccc2s1 | CN1CC(CCNc2nc(Nc3nc4c(Br)cccc4s3)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)CC1=O | BRD4 | 1 |
3,946,958 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cc(O)ccn2)n1 | sEH | 1 |
226,886,083 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)nc(Nc3nc(OC)ccc3[N+](=O)[O-])n2)[nH]1 | HSA | 1 |
265,503,245 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COC1(CN)CCOC1.Cl | COC1(CNc2nc(NCCC3CSC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)CCOC1 | sEH | 1 |
82,457,084 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | NCCC1CCOC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3CCOC3)nc(NCC34CCCC(CO3)C4)n2)CC1 | sEH | 1 |
161,728,838 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1cncc(F)c1 | O=C(N[Dy])c1ncc(Br)cc1Nc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2cncc(F)c2)n1 | sEH | 1 |
104,879,728 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | CC(CN)c1nccs1 | COc1cncc(Nc2nc(NCC(C)c3nccs3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)n1 | HSA | 1 |
81,881,177 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | NC[C@@H]1CCC(=O)N1 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC[C@@H]2CCC(=O)N2)n1 | sEH | 1 |
218,087,355 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccnc(N)c1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COC(=O)c1ccnc(Nc2nc(NCc3ccc(OC)c(CN4CCOCC4)c3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)c1 | BRD4 | 1 |
71,581,822 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | NCCC1CSC1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCCC2CSC2)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
82,217,945 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Cc1cc(C)c(Nc2nc(NCc3cnsc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c([N+](=O)[O-])c1 | sEH | 1 |
284,434,476 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1CC(CN)C(C)O1 | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(NCC3CC(C)OC3C)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)C(C)O1 | BRD4 | 1 |
28,592,058 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCc1nc2ccccc2s1 | COc1ccc(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)cc1OC | BRD4 | 1 |
83,225,594 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | Nc1cc[nH]n1 | Cc1csc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc[nH]n3)n2)n1 | sEH | 1 |
218,507,130 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | BRD4 | 1 |
203,547,139 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
103,923,697 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Nc1ncnc2[nH]ncc12 | Cc1cnc(Nc2nc(Nc3ncnc4[nH]ncc34)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)cn1 | HSA | 1 |
67,335,828 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC1(OC)CC(CN)C1 | COC1(OC)CC(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)C1 | BRD4 | 1 |
115,663,131 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | COc1cccc(F)c1CN | COC(=O)c1ccc(Nc2nc(NCc3c(F)cccc3OC)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
82,966,772 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Nc1nc2cc(Br)ccn2n1 | COC(=O)c1cc(Cl)ccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc3cc(Br)ccn3n2)n1 | sEH | 1 |
50,011,363 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Nc1nc2cccc(Br)n2n1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(Nc2cccc(OC(F)F)c2)nc(Nc2nc3cccc(Br)n3n2)n1 | HSA | 1 |
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