BindingDB PrimarySearch

BDBM348 (2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-(methylcarbamoyl)propyl]hexanediamide::1-Valine Methylamide deriv. 1::C2-Symmetric Inhibitor 2::C2-symmetric compound 5::CHEMBL105459::Diol-Based HIV-1 protease inhibitor 2

SMILES: CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C

InChI Key: InChIKey=QHMBKCCJSCSGHG-BQXGFVACSA-N

Data: 6 KI 1 IC50 1 Kd 1 K_off 1 K_on

PDB links: 4 PDB IDs contain this monomer as substructures. 4 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 348
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM348 ((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.400	-13.0	n/a	n/a	n/a	n/a	n/a	5.0	30
Uppsala University					Assay Description Ki values were determined by using a fluorescent substrate (DABCYL-gamma-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS). All incubations were performed a...				J Med Chem 42: 3835-44 (1999) Article DOI: 10.1021/jm9910371 BindingDB Entry DOI: 10.7270/Q2T151VX
Uppsala University					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM348 ((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Linköping University Curated by ChEMBL					Assay Description Inhibitory activity against purified HIV-1 protease expressed in E. coli in sensitive fluorometric assay				J Med Chem 41: 3782-92 (1998) Article DOI: 10.1021/jm970777b BindingDB Entry DOI: 10.7270/Q2PK0F93
Linköping University Curated by ChEMBL					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM348 ((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.400	n/a	n/a	11	n/a	n/a	3.55E+5	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Association rate constant for the interaction between inhibitor and HIV-1 protease				J Med Chem 45: 5430-9 (2002) BindingDB Entry DOI: 10.7270/Q2GH9JP4
Uppsala University Curated by ChEMBL					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM348 ((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.800	-12.6	n/a	n/a	n/a	n/a	n/a	5.0	30
Linkoping 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...				J Med Chem 44: 3083-91 (2001) Article DOI: 10.1021/jm001134q BindingDB Entry DOI: 10.7270/Q2DZ06GR
Linkoping University					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM348 ((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.800	-12.6	n/a	n/a	n/a	n/a	n/a	5.0	30
Stockholm 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...				J Med Chem 44: 3407-16 (2001) Article DOI: 10.1021/jm0011171 BindingDB Entry DOI: 10.7270/Q2862DND
Stockholm University					More data for this Ligand-Target Pair
Plasmepsin 2 (Plasmodium falciparum)	BDBM348 ((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.80E+3	-7.31	n/a	n/a	n/a	n/a	n/a	4.5	22
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
Uppsala University					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM348 ((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Linköping University Curated by ChEMBL					Assay Description inhibitory activity against purified HIV-1 protease in a standardized spectrophotometric assay expressed in E. coli				J Med Chem 41: 3782-92 (1998) Article DOI: 10.1021/jm970777b BindingDB Entry DOI: 10.7270/Q2PK0F93
Linköping University Curated by ChEMBL					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM348 ((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	n/a	0.00367	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Association rate constant for the interaction between inhibitor and HIV-1 protease				J Med Chem 45: 5430-9 (2002) BindingDB Entry DOI: 10.7270/Q2GH9JP4
Uppsala University Curated by ChEMBL					More data for this Ligand-Target Pair