BDBM16252 (3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-methyl-1-[(2-methylpropyl)carbamoyl]propyl]carbamoyl}heptan-4-yl]carbamoyl}-2-(methylsulfanyl)ethyl]carbamate::N2-{(2R,4S,5S)-5-[(N-{[(3,5-dimethyl-1H-pyrazol-1-yl)methoxy]carbonyl}-S-methyl-L-cysteinyl)amino]-4-hydroxy-2,7-dimethyloctanoyl}-N-(2-methylpropyl)-L-valinamide::pyrazole-bearing inhibitor 4

SMILES CSC[C@H](NC(=O)OCn1nc(C)cc1C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C

InChI Key InChIKey=VLWRXSHSVDQTIF-GWCXRDAXSA-N

Data  3 KI

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 16252   

TargetBeta-secretase 1(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16252((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
Affinity DataKi:  4.40nM ΔG°:  -11.9kcal/molepH: 4.5 T: 2°CAssay Description:Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCathepsin D(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16252((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
Affinity DataKi:  15nM ΔG°:  -11.1kcal/molepH: 4.5 T: 2°CAssay Description:Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBeta-secretase 2(Homo sapiens (Human))
Purdue University

LigandPNGBDBM16252((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
Affinity DataKi:  161nM ΔG°:  -9.63kcal/molepH: 4.5 T: 2°CAssay Description:Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed