Compile Data Set for Download or QSAR
Found 3 Enz. Inhib. hit(s) for PDB: 2VKM
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

Curated by ChEMBL
LigandPNGBDBM50231937(CHEMBL403268 | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3...)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c2ccccc2)N(C)S(C)(=O)=O)c1
Show InChI InChI=1S/C36H42N4O6S/c1-25(28-15-9-6-10-16-28)38-35(42)29-20-30(22-31(21-29)40(2)47(4,44)45)36(43)39-33(19-26-12-7-5-8-13-26)34(41)24-37-23-27-14-11-17-32(18-27)46-3/h5-18,20-22,25,33-34,37,41H,19,23-24H2,1-4H3,(H,38,42)(H,39,43)/t25-,33+,34-/m1/s1
Affinity DataKi:  1.80nMAssay Description:Binding affinity to recombinant memapsin 2More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

Curated by ChEMBL
LigandPNGBDBM50231937(CHEMBL403268 | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3...)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c2ccccc2)N(C)S(C)(=O)=O)c1
Show InChI InChI=1S/C36H42N4O6S/c1-25(28-15-9-6-10-16-28)38-35(42)29-20-30(22-31(21-29)40(2)47(4,44)45)36(43)39-33(19-26-12-7-5-8-13-26)34(41)24-37-23-27-14-11-17-32(18-27)46-3/h5-18,20-22,25,33-34,37,41H,19,23-24H2,1-4H3,(H,38,42)(H,39,43)/t25-,33+,34-/m1/s1
Affinity DataIC50: 1nMAssay Description:Inhibition of memapsin 2 expressed in CHO cellsMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

Curated by ChEMBL
LigandPNGBDBM50231937(CHEMBL403268 | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3...)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c2ccccc2)N(C)S(C)(=O)=O)c1
Show InChI InChI=1S/C36H42N4O6S/c1-25(28-15-9-6-10-16-28)38-35(42)29-20-30(22-31(21-29)40(2)47(4,44)45)36(43)39-33(19-26-12-7-5-8-13-26)34(41)24-37-23-27-14-11-17-32(18-27)46-3/h5-18,20-22,25,33-34,37,41H,19,23-24H2,1-4H3,(H,38,42)(H,39,43)/t25-,33+,34-/m1/s1
Affinity DataIC50: 2.5nMAssay Description:Inhibition of BACE1 in human neuroblastoma cellsMore data for this Ligand-Target Pair