BDBM50137962 (1R,2S)-1-((3R,5S)-1-((S)-2-((S)-2-acetamido-2-cyclohexylacetamido)-3-methylbutanoyl)-3-(2-phenylquinolin-4-yloxy)pyrrolidine-5-carboxamido)-2-vinylcyclopropanecarboxylic acid::1-{[(R)-(S)-1-[(S)-2-((S)-2-Acetylamino-2-cyclohexyl-acetylamino)-3-methyl-butyryl]-4-((S)-2-phenyl-quinolin-4-yloxy)-pyrrolidine-2-carbonyl]-amino}-2-vinyl-cyclopropanecarboxylic acid::1-{[(R)-(S)-1-[(S)-2-((S)-2-Acetylamino-2-cyclohexyl-acetylamino)-3-methyl-butyryl]-4-(2-phenyl-quinolin-4-yloxy)-pyrrolidine-2-carbonyl]-amino}-2-vinyl-cyclopropanecarboxylic acid::CHEMBL84319
SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(O)=O)Oc1cc(nc2ccccc12)-c1ccccc1
InChI Key: InChIKey=RIZVGEMZBPEENZ-GTCYTXIXSA-N
Data: 3 IC50
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Hepatitis C virus serine protease, NS3/NS4A (Hepatitis C virus) | BDBM50137962 ((1R,2S)-1-((3R,5S)-1-((S)-2-((S)-2-acetamido-2-cyc...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL | Assay Description Inhibitory activity against hepatitis C virus NS3 protease | J Med Chem 47: 123-32 (2003) Article DOI: 10.1021/jm0303002 BindingDB Entry DOI: 10.7270/Q2Q52P2S | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cathepsin B (Homo sapiens (Human)) | BDBM50137962 ((1R,2S)-1-((3R,5S)-1-((S)-2-((S)-2-acetamido-2-cyc...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL | Assay Description Inhibition of human cathepsin B | J Med Chem 47: 6584-94 (2004) Article DOI: 10.1021/jm0494523 BindingDB Entry DOI: 10.7270/Q21C1WCS | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Leukocyte elastase (Homo sapiens (Human)) | BDBM50137962 ((1R,2S)-1-((3R,5S)-1-((S)-2-((S)-2-acetamido-2-cyc...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL | Assay Description Inhibition of human leucocyte elastase | J Med Chem 47: 6584-94 (2004) Article DOI: 10.1021/jm0494523 BindingDB Entry DOI: 10.7270/Q21C1WCS | |||||||||||
More data for this Ligand-Target Pair |