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BDBM1676 (4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-one::CHEMBL290576::Cyclic Urea Based HIV-1 Protease Inhibitor 1 (parent)
SMILES: O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
InChI Key: InChIKey=HZUCRWWOEVMAPC-ZRTHHSRSSA-N
Data: 5 KI
PDB links: 14 PDB IDs contain this monomer as substructures. 14 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) | BDBM1676 ((4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet  | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Lindsley F. Kimball Research Institute of The New York Blood Center Curated by ChEMBL | Assay Description Inhibition of HIV-1 protease | J Med Chem 42: 249-59 (1999) Article DOI: 10.1021/jm980369n BindingDB Entry DOI: 10.7270/Q2JM28TM | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM1676 ((4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 3.40 | -12.0 | n/a | n/a | n/a | n/a | n/a | 5.5 | 37 |
DuPont Merck Pharmaceutical Company | Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-... | J Med Chem 40: 1465-74 (1997) Article DOI: 10.1021/jm960839i BindingDB Entry DOI: 10.7270/Q29021Z4 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM1676 ((4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
DuPont Merck Pharmaceutical Company Curated by ChEMBL | Assay Description HIV protease inhibition. | Bioorg Med Chem Lett 8: 823-8 (1999) BindingDB Entry DOI: 10.7270/Q2DR2TMP | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM1676 ((4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
DuPont Pharmaceuticals Company Curated by ChEMBL | Assay Description Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC | Bioorg Med Chem Lett 8: 3615-20 (1999) BindingDB Entry DOI: 10.7270/Q2VX0FP1 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM1676 ((4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 3.60 | -12.0 | n/a | n/a | n/a | n/a | n/a | 5.5 | 37 |
DuPont Merck Pharmaceutical Company | Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-... | J Med Chem 41: 5113-7 (1998) Article DOI: 10.1021/jm980255b BindingDB Entry DOI: 10.7270/Q2Q23XDH | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
