BDBM156 3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-carbamoylphenyl)methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}benzamide::CHEMBL311499::Cyclic Urea
SMILES: NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(N)=O)C2=O)c1
InChI Key: InChIKey=XVBGKELHGBXFDC-ZRTHHSRSSA-N
Data: 5 KI
PDB links: 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) | BDBM156 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-carbamoylphen...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.0390 | -14.8 | n/a | n/a | n/a | n/a | n/a | 5.5 | 37 |
DuPont Merck Pharmaceutical Company | J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M | ||||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM156 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-carbamoylphen...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.0390 | 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 Inhibitory activity against HIV-1 protease | J Med Chem 39: 4299-312 (1996) Article DOI: 10.1021/jm9602773 BindingDB Entry DOI: 10.7270/Q2T152QJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM156 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-carbamoylphen...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.0390 | 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 | |||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM156 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-carbamoylphen...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.0390 | 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 Inhibitory activity against HIV protease | J Med Chem 41: 2411-23 (1998) Article DOI: 10.1021/jm980103g BindingDB Entry DOI: 10.7270/Q2H41QJW | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1) | BDBM156 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-carbamoylphen...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.0600 | 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 Binding affinity for HIV-1 protease | J Med Chem 39: 4299-312 (1996) Article DOI: 10.1021/jm9602773 BindingDB Entry DOI: 10.7270/Q2T152QJ | |||||||||||
More data for this Ligand-Target Pair |