BDBM50336504 (2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide::(2R,3aR,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-(2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methylquinolin-4-yloxy)-5-methyl-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,12a,13,14,14a-hexadecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a-carboxamide::(2R,3aR,11aS,12aR,14aR,Z)-N-(cyclopropylsulfonyl)-2-(2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methylquinolin-4-yloxy)-5-methyl-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,12a,13,14,14a-hexadecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a-carboxamide::CHEMBL501849::N-[17-[2-(4-isopropylthiazole-2-yl)-7-methoxy-8-methylquinolin-4-yloxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo [13.3.0.0'4,6]octadec-7-ene-4-carbonyl](cyclopropyl)sulfonamide::US8741926, 47::US8754106, 47

SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C

InChI Key InChIKey=JTZZSQYMACOLNN-VDWJNHBNSA-N

Data  3 KI  1 IC50

PDB links: 2 PDB IDs match this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50336504   

TargetGenome polyprotein(Hepatitis C virus)
TBA

Curated by ChEMBL
LigandPNGBDBM50336504((2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl...)
Affinity DataKi:  0.360nMAssay 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)
Janssen Ireland

US Patent
LigandPNGBDBM50336504((2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl...)
Affinity DataKi:  0.5nM ΔG°:  -12.9kcal/molepH: 7.5 T: 2°CAssay Description:The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...More data for this Ligand-Target Pair
TargetGenome polyprotein(Hepatitis C virus)
Janssen Ireland

US Patent
LigandPNGBDBM50336504((2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl...)
Affinity DataKi:  0.5nMAssay Description:The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetCathepsin S(Homo sapiens (Human))
Tibotec

Curated by ChEMBL
LigandPNGBDBM50336504((2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl...)
Affinity DataIC50:  800nMAssay Description:Inhibition of human cathepsin S in human JY cells assessed as p10 accumulation by fluorescence-based assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed