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Glibenclamide

E3L043782
Internal ID: BDB043782
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB043782/BDB043782.sdf
Basic Properties
Compound ID
E3L043782
Internal ID
BDB043782
Molecular formula
C23H28ClN3O5S
Molecular weight
494.013000
Exact mass
493.143820
XLogP
3.6417
TPSA
113.6000
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
Ki unknown 660.00000000 nM
2 activity record(s) imported
InChIKey
ZNNLBTZKUZBEKO-UHFFFAOYSA-N
SMILES
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
Aliases
BDBM50012957 (preferred) Glibenclamide (source_name) BDBM50012957 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50012957 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012957 Open - 10.1021/acs.jnatprod.8b00635; 10.7270/Q2MS3XZ0 PMID: 30672698; 36529937
PubChem CID3488 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043782/BDB043782.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043782/BDB043782.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043782/BDB043782.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043782/BDB043782.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043782/BDB043782.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50012957 EC50 2300 nM Low DOI: 10.7270/Q2MS3XZ0
PMID: 36529937 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50012957 Ki 660 nM Moderate DOI: 10.1021/acs.jnatprod.8b00635
PMID: 30672698 		1