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 |
|---|---|---|---|---|---|---|
13,681,165 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCN1CCCS1(=O)=O | Cl.NCc1cc(Br)no1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCCN2CCCS2(=O)=O)nc(NCc2cc(Br)no2)n1)C(=O)N[Dy] | HSA | 1 |
2,358,468 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)ccc1Cl | Br.NCc1cccc(Br)n1 | C#CC[C@@](C)(Nc1nc(NCc2cccc(Br)n2)nc(Nc2ccc(Cl)c(C(=O)OC)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
175,599,134 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cl.Cl.Cn1cncc1CN | COC(=O)c1cncc(Nc2nc(NCc3cncn3C)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)c1 | sEH | 1 |
291,042,079 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CCN)CC1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | CN1CCN(C(=O)CCNc2nc(Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)CC1 | HSA | 1 |
82,759,670 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncc(Cl)cc3Cl)n2)cc1Cl | sEH | 1 |
64,789,145 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1cncc(F)c1 | NCc1nccs1 | N#Cc1ccc(C[C@@H](Nc2nc(NCc3cncc(F)c3)nc(NCc3nccs3)n2)C(=O)N[Dy])cc1 | sEH | 1 |
83,153,957 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(Cl)c1 | NCc1ccon1 | Cc1cc(Cl)cc(Nc2nc(NCc3ccon3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
66,496,024 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(C)(C)c1nnc(CN)s1.Cl | Cl.Cl.NCc1cncc(F)c1 | CC(C)(C)c1nnc(CNc2nc(NCc3cncc(F)c3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)s1 | HSA | 1 |
218,129,778 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | CN(C)c1ncccc1CN.Cl.Cl | COc1c(F)ccc(F)c1CNc1nc(NCc2cccnc2N(C)C)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | BRD4 | 1 |
82,551,053 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | Nc1cnc(Cl)c(Cl)c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cnc(Cl)c(Cl)c3)nc(Nc3cc(-c4cccc(Br)c4)no3)n2)CC1 | sEH | 1 |
16,375,003 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(C)(C)OCC(Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc3c(cnn3C(=O)OC(C)(C)C)c2)n1)C(=O)N[Dy] | HSA | 1 |
82,834,958 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCC(C)(C)C(=O)N3CCCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
82,026,785 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | CN1CC(CN)CC1=O | CSC1(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC(=O)N(C)C3)n2)CCOCC1 | sEH | 1 |
83,855,819 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(Nc3ncc([N+](=O)[O-])cn3)n2)CC1 | sEH | 1 |
129,470,001 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4ccc(F)nc4)nc(N[C@H]4C=C[C@@H](C(=O)N[Dy])C4)n3)n2n1 | BRD4 | 1 |
82,625,201 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Cl.NCc1nc2cc(F)ccc2o1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4cc(F)ccc4o3)nc(Nc3ccc(F)nc3)n2)CC1 | sEH | 1 |
76,550,273 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | COc1ccccc1OCCCCNc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(NC2(C(=O)N[Dy])CCC2)n1 | sEH | 1 |
57,014,199 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(N)ccc1Cl | Cc1ccc(C)c(CN)n1 | Cc1ccc(C[C@H](Nc2nc(NCc3nc(C)ccc3C)nc(Nc3ccc(Cl)c(C)c3)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
81,794,186 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | N#Cc1c(N)sc2c1CCCC2 | CC1CN(S(=O)(=O)CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3sc4c(c3C#N)CCCC4)n2)CC(C)O1 | sEH | 1 |
83,848,652 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ncc(Cl)cc2F)n1 | sEH | 1 |
283,118,057 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@@H]1CSCN1c1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ccc([N+](=O)[O-])cn2)n1 | sEH | 1 |
29,202,597 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc[nH]n1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2nc[nH]n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
125,149,557 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C1CCc2cc(Nc3nc(NCC(O)c4ccc(Cl)s4)nc(N[C@H](Cc4ccc(I)cc4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
156,749,637 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1ccsc1Br | O=C1NCc2cc(Nc3nc(NCc4ccsc4Br)nc(Nc4cc(-n5cccn5)ccc4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
112,652,284 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Nc1cncc(F)c1 | Cc1nccn1-c1ncccc1CNc1nc(Nc2cncc(F)c2)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | HSA | 1 |
42,276,045 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(N2CCCC2)ccn1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cc(N4CCCC4)ccn3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c1 | BRD4 | 1 |
187,754,832 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | N#Cc1cccc(N)n1 | Cc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cccc(C#N)n3)n2)ccc1F | BRD4 | 1 |
250,960,069 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(O)cc4C)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc([N+](=O)[O-])cc4)n3)ccc2[nH]1 | HSA | 1 |
83,705,357 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | NCc1ccc(CN2CCCC2=O)cc1 | O=C1CCCN1Cc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(F)cc3CO)n2)cc1 | sEH | 1 |
83,602,736 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | O=c1cc(-c2nn[nH]n2)oc2c(Nc3nc(NCc4ccc5[nH]ccc5c4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)cccc12 | sEH | 1 |
162,860,505 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | N#Cc1ccc2nc(N)sc2c1 | Cn1cc(Nc2nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)nc(Nc3nc4ccc(C#N)cc4s3)n2)ccc1=O | BRD4 | 1 |
262,580,802 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | NCc1ccon1 | CC(=O)SCCNc1nc(NCc2ccon2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | BRD4 | 1 |
108,616,697 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCCC3CSC3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)sc1Br | sEH | 1 |
96,947,282 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ncco4)nc(N[C@@H](Cc4ccc(Cl)cc4Cl)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
82,119,248 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCCC(=O)Nc3ncccc3C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1Cl | sEH | 1 |
82,030,574 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | NCC1CCC2CC2C1 | CSSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCC3CC3C2)n1 | sEH | 1 |
18,570,089 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CCN)S(C)=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC(C)S(C)=O)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n3)ccc2[nH]1 | sEH | 1 |
139,262,075 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | sEH | 1 |
285,997,043 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | N#Cc1c(N)sc2c1CCCC2 | N#Cc1c(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)sc2c1CCCC2 | sEH | 1 |
195,820,559 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCc3cc(=O)c(O)co3)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)sc1C | sEH | 1 |
138,742,662 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3ccc(O)cc3C)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)s1 | BRD4 | 1 |
24,843,741 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCc1nc(-c2ccncc2)no1 | CCc1cccc(Nc2nc(NCc3nc(-c4ccncc4)no3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c1C(=O)N[Dy] | BRD4 | 1 |
66,220,062 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(Cl)c(F)c(Cl)c1 | CC(CN)c1nccs1 | CC(CNc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1)c1nccs1 | BRD4 | 1 |
255,811,557 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)cc1C(F)(F)F | BRD4 | 1 |
82,218,188 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Cc1nc(Cl)ccc1N | Cc1nc(Cl)ccc1Nc1nc(NCc2cnsc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
127,972,883 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | O=C1CCC(N2C(=O)c3cccc(Nc4nc(NCc5cncc(F)c5)nc(N[C@H](Cc5csc6ccccc56)C(=O)N[Dy])n4)c3C2=O)C(=O)N1 | sEH | 1 |
167,662,455 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3ccc4ncoc4c3)n2)c1 | BRD4 | 1 |
81,915,092 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Nc1nc2c(s1)CCCC2 | COC(C)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3c(s2)CCCC3)n1)C1CC1 | sEH | 1 |
275,689,039 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | Cn1c(N)cc(=O)n(C)c1=O | CC(CNc1nc(Nc2cc(=O)n(C)c(=O)n2C)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1)Oc1ccc(Cl)cc1 | HSA | 1 |
169,125,435 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | N#Cc1ccc(N)cc1C(F)(F)F | COc1ccc(CNc2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
82,229,585 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(NCc3nccn3-c3ccccc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
127,972,534 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCC1CSCCN1Cc1ccccc1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCc2cncc(F)c2)nc(NCC2CSCCN2Cc2ccccc2)n1 | HSA | 1 |
69,182,942 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC(=O)NCc1ccncc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCC(=O)NCc3ccncc3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)n1 | sEH | 1 |
177,698,683 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1cc2cc(CN)ccc2[nH]1 | CCOC(=O)c1ncccc1Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1 | HSA | 1 |
82,414,847 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(C#N)cc3[N+](=O)[O-])n1)OC(C)C2 | sEH | 1 |
82,708,979 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccnc3F)n2)n1 | sEH | 1 |
90,094,436 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1cc(F)ccc1N | Cc1cc(F)ccc1Nc1nc(NCCC2CSC2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | sEH | 1 |
74,963,478 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc2ccc(Cl)cc2o1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2nc3ccc(Cl)cc3o2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
284,834,992 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCCn3cc(C4CC4)nn3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)cc1 | HSA | 1 |
119,012,181 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCc1ccc(CN2CCCC2=O)cc1 | COc1ccc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
83,350,841 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | NCc1ccc(F)nc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccc(F)nc3)nc(NCC3(OCCO)CCS(=O)(=O)C3)n2)CC1 | sEH | 1 |
201,468,905 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])c1c(F)ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3cccnc3[N+](=O)[O-])n2)c1F | sEH | 1 |
82,810,364 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCOC(C)CN | Nc1ncc(Cl)nc1Cl | C=CCOC(C)CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ncc(Cl)nc2Cl)n1 | sEH | 1 |
56,929,289 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | 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](Cc3ccc(C)cc3)C(=O)N[Dy])n2)n1 | sEH | 1 |
72,658,226 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCC4CCC(C(F)F)CC4)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)sc2c1 | sEH | 1 |
82,871,603 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(CN)CCC2(CC1)OCCO2 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCC3(C)CCC4(CC3)OCCO4)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)[nH]1 | sEH | 1 |
270,735,355 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(F)(F)C4CC4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(I)cc4)n3)ccc2[nH]1 | HSA | 1 |
10,335,621 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | CC(C)(C)c1cc(N)n[nH]1 | C=CC[C@H](Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2cc(C(C)(C)C)[nH]n2)n1)C(=O)N[Dy] | BRD4 | 1 |
18,562,071 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(CN)CCC#N | Nc1ccc2c(c1)CNC2=O | CC(OC(C)(C)C)C(Nc1nc(NCC(C)(C)CCC#N)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
119,739,741 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3cccc4ncccc34)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
159,716,395 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NC[C@]1(CO)COC[C@H]2CCCN21 | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCc3cnc4n3CCOC4)nc(NC[C@]3(CO)COC[C@H]4CCCN43)n2)c1 | HSA | 1 |
93,475,737 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCc2cccc(-n3ccnn3)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
166,834,464 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCCC3CC(=O)N(C)C3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)s1 | BRD4 | 1 |
295,059,768 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cl)nc1 | Nc1cc(Cl)c(O)c(Cl)c1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ccc(Cl)nc2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,220,131 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | Cc1cnc(Cl)nc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1 | sEH | 1 |
51,073,311 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | N#Cc1nc[nH]c1N | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2[nH]cnc2C#N)n1 | BRD4 | 1 |
81,969,023 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | N#Cc1cccc(N)n1 | COc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(C#N)n3)n2)cc1C#N | sEH | 1 |
82,051,721 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | CN1CC(CN)CC1=O | Cc1cc(C)c(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC(=O)N(C)C3)n2)c(=O)[nH]1 | sEH | 1 |
81,875,006 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Cc1ccc(N)c(Cl)n1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ccc(C)nc4Cl)n3)cc2)ccn1 | sEH | 1 |
83,325,473 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCc2cn(C)nc2Br)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
13,867,917 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1c(F)cccc1N1CCCC1 | CCOc1cc(N)ccn1 | CCOc1cc(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)ccn1 | BRD4 | 1 |
196,614,928 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCc4cncc(F)c4)nc(Nc4ccc(C(F)(F)F)cc4C(=O)N[Dy])n3)sc2c1 | HSA | 1 |
44,107,138 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Nc1nc2nc[nH]c2c(=O)[nH]1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCc2cn(C)c(=O)[nH]c2=O)nc(Nc2nc3nc[nH]c3c(=O)[nH]2)n1)C(=O)N[Dy] | HSA | 1 |
83,615,561 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | NCc1ccccc1N1CCOCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccccc3N3CCOCC3)nc(NCc3ccccc3N3CCOCC3)n2)CC1 | sEH | 1 |
82,223,642 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCS(=O)(=O)C3CCOCC3)nc(NCc3nc4cnccc4s3)n2)CC1 | sEH | 1 |
260,512,650 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CCSCCN.Cl | CNC(=O)c1ccc(N)cc1F | CCSCCNc1nc(Nc2ccc(C(=O)NC)c(F)c2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | BRD4 | 1 |
82,202,318 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
217,943,361 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | NCC1CS(=O)(=O)c2ccccc21 | CC(C)Cn1cnc2c(Nc3nc(NCC4CS(=O)(=O)c5ccccc54)nc(Nc4ccnc(C(=O)N[Dy])c4)n3)nc3ccccc3c21 | BRD4 | 1 |
167,891,225 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1ccc(CN)nc1C.Cl.Cl | CCOC(=O)c1ncccc1Nc1nc(NCc2ccc(C)c(C)n2)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1 | sEH | 1 |
93,555,276 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc3c(c2)CCCC3=O)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,617,449 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(N[Dy])C1CCC(CNc2nc(NCCn3cc(C4CC4)nn3)nc(Nc3ccc(F)cc3CO)n2)CC1 | sEH | 1 |
102,228,023 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)cc4CO)nc(N[C@@H](Cc4ccc([N+](=O)[O-])cc4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
229,097,865 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4nc5cc([N+](=O)[O-])ccc5[nH]4)nc(Nc4ncc(Br)cc4C(=O)N[Dy])n3)n2)cc1 | BRD4 | 1 |
1,622,757 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | Cn1nccc1N | C#CC[C@@H](Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2ccnn2C)n1)C(=O)N[Dy] | BRD4 | 1 |
19,396,710 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1ccc(N)cc1 | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc(C#N)cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
81,958,508 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccnc(OC)c3)n2)cc(OC)c1 | sEH | 1 |
83,071,676 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(OC)c(N)c1 | Nc1cnc(Cl)cc1Cl | COc1ccc(OC)c(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)cc3Cl)n2)c1 | sEH | 1 |
89,861,316 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1cccc(OCc2ccccc2)c1 | Cn1cc(Nc2nc(Nc3cccc(OCc4ccccc4)c3)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
208,622,847 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cl.NCCS(=O)(=O)Nc1ccccc1 | Cn1cc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
228,801,741 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | Cc1cscc1CN | C=CCNC(=O)CNc1nc(NCc2cscc2C)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
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