BDBM396 3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(propan-2-yl)-5,6-dihydro-2H-pyran-2-one::CHEMBL38268::Dihydropyran-2-one deriv. 1
SMILES: CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(N)cc2C(C)(C)C)C(=O)O1
InChI Key: InChIKey=HPYCGBSIYDCTOZ-UHFFFAOYSA-N
PDB links: 1 PDB ID contains this monomer as substructures. 1 PDB ID contains 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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM396 (3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-...) | GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.670 | -13.0 | 2.70 | n/a | n/a | n/a | n/a | 6.2 | 37 |
Parke-Davis Pharmaceutical Research | Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o... | J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM396 (3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 0.670 | n/a | n/a | n/a | n/a | n/a | n/a | 6.2 | n/a |
Warner-Lambert Company Curated by ChEMBL | Assay Description Binding affinity of the compound towards HIV protease was determined | Bioorg Med Chem Lett 9: 1481-6 (1999) BindingDB Entry DOI: 10.7270/Q2668CC2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM396 (3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.670 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Parke-Davis Pharmaceutical Research | Assay Description Tested for binding affinity against HIV protease | J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM396 (3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Parke-Davis Pharmaceutical Research | Assay Description Activity of potent nonpeptidic inhibitor against protease | J Med Chem 43: 843-58 (2000) Article DOI: 10.1021/jm990281p BindingDB Entry DOI: 10.7270/Q21N7Z9R | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM396 (3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | 6.2 | n/a |
Warner-Lambert Company Curated by ChEMBL | Assay Description In vitro binding affinity against HIV protease at pH 6.2. | Bioorg Med Chem Lett 9: 1481-6 (1999) BindingDB Entry DOI: 10.7270/Q2668CC2 | |||||||||||
More data for this Ligand-Target Pair |