BDBM9301 Ro 31-8959 (Saquinavir) analog 27::methyl 5-{[(S)-{[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl}(3R)-oxolan-3-ylmethyl]amino}-3-amino-6-chloropyrazine-2-carboxylate

SMILES COC(=O)c1nc(Cl)c(N[C@@H]([C@H]2CCOC2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)nc1N

InChI Key InChIKey=LCKITJOWWCXRAD-UHFFFAOYSA-N

Data  1 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 9301   

TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
Merck Research Laboratories

LigandPNGBDBM9301(methyl 5-{[(S)-{[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-b...)
Affinity DataIC50: 0.160nMpH: 5.5 T: 2°CAssay Description:Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. The products were analyzed by usi...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/23/2006
Entry Details Article
PubMed