BDBM50336545 (1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidothiazol-4-yl)-7-methoxyquinolin-4-yloxy)-1-((S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamido)-2-vinylcyclopropanecarboxylic acid::CHEMBL1241348::N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-L-prolinamide

SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1

InChI Key InChIKey=LLGDPTDZOVKFDU-XUHJSTDZSA-N

Data  2 KI  5 IC50

PDB links: 1 PDB ID matches this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50336545   

TargetGenome polyprotein(Hepatitis C virus)
TBA

Curated by ChEMBL
LigandPNGBDBM50336545((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)
Affinity DataKi:  1.20nMAssay Description:Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assayMore data for this Ligand-Target Pair
TargetGenome polyprotein(Hepatitis C virus)
TBA

Curated by ChEMBL
LigandPNGBDBM50336545((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)
Affinity DataKi:  2.80nMAssay Description:Inhibition of HCV genotype 1b NS3/4A proteaseMore data for this Ligand-Target Pair
TargetSerine/threonine-protein phosphatase 2B catalytic subunit beta isoform(Homo sapiens (Human))
Boehringer Ingelheim (Canada)

Curated by ChEMBL
LigandPNGBDBM50336545((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)
Affinity DataIC50:  9.00E+3nMAssay Description:Inhibition of human PP2BMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCathepsin B(Homo sapiens (Human))
Boehringer Ingelheim (Canada)

Curated by ChEMBL
LigandPNGBDBM50336545((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)
Affinity DataIC50:  2.60E+4nMAssay Description:Inhibition of human CatB after 60 mins fluorescence assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetNeutrophil elastase(Homo sapiens (Human))
Boehringer Ingelheim (Canada)

Curated by ChEMBL
LigandPNGBDBM50336545((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)
Affinity DataIC50: >3.00E+4nMAssay Description:Inhibition of human leukocyte elastase after 60 mins fluorescence assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCathepsin E(Mus musculus)
Boehringer Ingelheim (Canada)

Curated by ChEMBL
LigandPNGBDBM50336545((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)
Affinity DataIC50:  3.00E+4nMAssay Description:Inhibition of mouse recombinant cathepsin E by fluorimetryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSterol O-acyltransferase 2(Rattus norvegicus)
Boehringer Ingelheim (Canada)

Curated by ChEMBL
LigandPNGBDBM50336545((1R,2S)-1-((2S,4R)-4-(8-bromo-2-(2-isobutyramidoth...)
Affinity DataIC50:  2.40E+3nMAssay Description:Inhibition of rat hapatic, acyl coA cholesterol acetyltransferaseMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed