BDBM532 (2R,3R)-2-methyl-1,1-dioxo--thiolan-3-yl N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate::Isoquinoline furanyl urethane analog::N- tert-butyldecahydro-2-[2(R)-hydroxy-4-phenyl-3(S)-[[[[4 (S)-methyl-( 3 R)- l , l -dioxotetrahydrothiophene-3 -yl]-oxy]carbonyl]amino]butyl]-(4aS,8aS)-isoquinoline-3(S)-carboxamide::Sulfone deriv. 26
SMILES: [H][C@]12CCCC[C@@]1([H])C[C@]([H])(N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)[C@@H]1C)C2)C(=O)NC(C)(C)C
InChI Key: InChIKey=ZWBLHWHBSYSDFK-XUJNKOSYSA-N
Data: 2 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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM532 ((2R,3R)-2-methyl-1,1-dioxo--thiolan-3-yl N-[(2S,3R...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article | n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Lilly Research Laboratories | Assay Description In vitro inhibition of HIV-1 protease. | Bioorg Med Chem Lett 5: 2891-6 (1995) Article DOI: 10.1016/0960-894X(95)00507-P BindingDB Entry DOI: 10.7270/Q2T43R7T | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM532 ((2R,3R)-2-methyl-1,1-dioxo--thiolan-3-yl N-[(2S,3R...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 22.3 | n/a | n/a | n/a | n/a | 5.5 | 30 |
Merck Research Laboratories | Assay Description The IC50 values for the compounds were determined using purified HIV-1 Protease. Inhibition of the cleavage of the peptide H-Val-Ser-Gln-Asn-(L-beta-... | J Med Chem 37: 1177-88 (1994) Article DOI: 10.1021/jm00034a016 BindingDB Entry DOI: 10.7270/Q2NG4NS1 | |||||||||||
More data for this Ligand-Target Pair |