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
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
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Nonstructural protein NS3-4A (Hepatitis C virus) | BDBM50336504 ((2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl...) | PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 0.360 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]ASK(Dabcyl)-NH2 as substrate by FRET assay | Bioorg Med Chem 22: 6595-615 (2015) Article DOI: 10.1016/j.bmc.2014.10.010 BindingDB Entry DOI: 10.7270/Q2GX4D50 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
NS3-4A protease (Hepatitis C virus) | BDBM50336504 ((2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB US Patent | 0.5 | -12.9 | n/a | n/a | n/a | n/a | n/a | 7.5 | 30 |
Janssen R&D Ireland; Medivir AB US Patent | Assay Description The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ... | US Patent US8741926 (2014) BindingDB Entry DOI: 10.7270/Q2Z31XBC | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
NS3/4A protein (Hepatitis C virus) | BDBM50336504 ((2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl...) | PDB UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars | US Patent | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen R&D Ireland; Medivir AB US Patent | Assay 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... | US Patent US8754106 (2014) BindingDB Entry DOI: 10.7270/Q2V40SWX | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin S (Homo sapiens (Human)) | BDBM50336504 ((2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | 800 | n/a | n/a | n/a | n/a | n/a | n/a |
Tibotec BVBA Curated by ChEMBL | Assay Description Inhibition of human cathepsin S in human JY cells assessed as p10 accumulation by fluorescence-based assay | Antimicrob Agents Chemother 53: 1377-85 (2009) Article DOI: 10.1128/AAC.01058-08 BindingDB Entry DOI: 10.7270/Q2Z31ZWZ | |||||||||||
More data for this Ligand-Target Pair |