BDBM50461550 CHEMBL2403888
SMILES: COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1
InChI Key: InChIKey=IYWRCNFZPNEADN-CXODAYGWSA-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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50461550 (CHEMBL2403888) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem | Article PubMed | n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development Curated by ChEMBL | Assay Description Inhibition of CYP3A4 (unknown origin) | J Med Chem 57: 1708-29 (2014) Article DOI: 10.1021/jm401840s BindingDB Entry DOI: 10.7270/Q2WW7MPQ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Hepatitis C virus serine protease, NS3/NS4A (Hepatitis C virus) | BDBM50461550 (CHEMBL2403888) | PDB UniProtKB/TrEMBL GoogleScholar AffyNet | PC cid PC sid PDB UniChem | PDB Article PubMed | n/a | n/a | 95 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development Curated by ChEMBL | Assay Description Inhibition of N-terminal poly-His tagged recombinant HCV genotype 3a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep... | Bioorg Med Chem Lett 28: 1853-1859 (2018) Article DOI: 10.1016/j.bmcl.2018.04.009 BindingDB Entry DOI: 10.7270/Q2NP272Z | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Hepatitis C virus serine protease, NS3/NS4A (Hepatitis C virus) | BDBM50461550 (CHEMBL2403888) | PDB UniProtKB/TrEMBL GoogleScholar AffyNet | PC cid PC sid PDB UniChem | PDB Article PubMed | n/a | n/a | 187 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development Curated by ChEMBL | Assay Description Inhibition of N-terminal poly-His tagged recombinant HCV genotype 2b NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep... | Bioorg Med Chem Lett 28: 1853-1859 (2018) Article DOI: 10.1016/j.bmcl.2018.04.009 BindingDB Entry DOI: 10.7270/Q2NP272Z | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Hepatitis C virus serine protease, NS3/NS4A (Hepatitis C virus) | BDBM50461550 (CHEMBL2403888) | PDB UniProtKB/TrEMBL GoogleScholar AffyNet | PC cid PC sid PDB UniChem | PDB Article PubMed | n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development Curated by ChEMBL | Assay Description Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep... | Bioorg Med Chem Lett 28: 1853-1859 (2018) Article DOI: 10.1016/j.bmcl.2018.04.009 BindingDB Entry DOI: 10.7270/Q2NP272Z | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |