BDBM12287 SCH 491762::tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclobutyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILES: CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C
InChI Key: InChIKey=LFKITAOQQDIAJF-USSJPZKSSA-N
Data: 2 KI
PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
HCV NS3-NS4A Serine Proteinase (Hepatitis C virus (HCV genotype 1a, isolate H)) | BDBM12287 (SCH 491762 | tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute | Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I... | J Med Chem 49: 6074-86 (2006) Article DOI: 10.1021/jm060325b BindingDB Entry DOI: 10.7270/Q2DF6PF6 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
HCV NS3-NS4A Serine Proteinase (Hepatitis C virus (HCV genotype 1a, isolate H)) | BDBM12287 (SCH 491762 | tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(...) | PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 15 | -10.8 | n/a | n/a | n/a | n/a | n/a | 6.5 | 30 |
Schering-Plough Research Institute | Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I... | J Med Chem 50: 2310-8 (2007) Article DOI: 10.1021/jm060173k BindingDB Entry DOI: 10.7270/Q27D2SDK | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |