BDBM9300 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-2-{[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]formamido}-2-[(3R)-oxolan-3-yl]acetamido]-2-hydroxy-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 2
SMILES: CN1CCN(CC1)c1ncc(nc1Cl)C(=O)N[C@@H]([C@H]1CCOC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChI Key: InChIKey=OEBPYTHAFYTQCV-ONKMLZBSSA-N
Data: 1 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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM9300 ((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-2-{[6...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 0.0710 | n/a | n/a | n/a | n/a | 5.5 | 30 |
Merck Research Laboratories | Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. The products were analyzed by usi... | J Med Chem 36: 2300-10 (1993) Article DOI: 10.1021/jm00068a006 BindingDB Entry DOI: 10.7270/Q28G8HX8 | |||||||||||
More data for this Ligand-Target Pair |