BDBM563 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl (1S,2R)-1-benzyl-3-[(3S,4aS,8aS)-3-[(tert-butylamino)carbonyl]octahydroisoquinolin-2(1H)-yl]-2-hydroxypropylcarbamate::(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate::CHEMBL315403::Isoquinoline furanyl urethane analog. 3::urethane analog 2
SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12
InChI Key: InChIKey=LQBLSQUSWJJCSP-UZIBIQIJSA-N
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) | BDBM563 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl (1S,2R...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 2 | -11.9 | n/a | n/a | n/a | n/a | n/a | 6.4 | 25 |
University of Illinois at Chicago | Assay Description The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f... | Bioorg Med Chem Lett 12: 1993-6 (2002) Article DOI: 10.1016/s0960-894x(02)00300-1 BindingDB Entry DOI: 10.7270/Q2SJ1HS5 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM563 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl (1S,2R...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 132 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Tested for inhibitory activity against HIV protease enzyme | J Med Chem 37: 2506-8 (1994) BindingDB Entry DOI: 10.7270/Q2WQ02VZ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM563 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl (1S,2R...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 132 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Tested for inhibitory activity against HIV protease enzyme | J Med Chem 37: 2506-8 (1994) BindingDB Entry DOI: 10.7270/Q2WQ02VZ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM563 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl (1S,2R...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | 5.5 | 30 |
University of Illinois at Chicago | 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 39: 3278-90 (1996) Article DOI: 10.1021/jm960128k BindingDB Entry DOI: 10.7270/Q2CZ35CT | |||||||||||
More data for this Ligand-Target Pair |