BDBM9294 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(2S)-3-methyl-2-(quinolin-2-ylformamido)butanamido]-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 26
SMILES: CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)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=NIQINMSYVZRSSS-MSNCXEFOSA-N
PDB links: 7 PDB IDs contain 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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM9294 ((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article | 0.550 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibitory activity against P2 site in HIV protease. | Bioorg Med Chem Lett 6: 585-588 (1996) Article DOI: 10.1016/0960-894X(96)00086-8 BindingDB Entry DOI: 10.7270/Q2KH0N9Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM9294 ((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 0.700 | 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 |