BDBM12217 (2R,3R,5R)-2,5-bis(benzyloxy)-3-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide::symmetric/asymmetric inhibitor 4
SMILES: O[C@H](C[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
InChI Key: InChIKey=AHAVBKNGKPWROK-UMFPTGFGSA-N
Data: 1 KI
PDB links: 1 PDB ID matches this monomer. 6 PDB IDs contain this monomer as substructures. 6 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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
HIV-1 Protease (Human immunodeficiency virus type 1) | BDBM12217 ((2R,3R,5R)-2,5-bis(benzyloxy)-3-hydroxy-N,N'-bis[(...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 1.40 | -12.3 | n/a | n/a | n/a | n/a | n/a | 5.0 | 30 |
Uppsala University | Assay Description A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid... | Eur J Biochem 270: 1746-58 (2003) Article DOI: 10.1046/j.1432-1033.2003.03533.x BindingDB Entry DOI: 10.7270/Q2NZ85WX | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |