< Back to small molecule database

BDBM50232213

E3L049113
Internal ID: BDB049113
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049113/BDB049113.sdf
Basic Properties
Compound ID
E3L049113
Internal ID
BDB049113
Molecular formula
C30H25ClN2O2
Molecular weight
480.995000
Exact mass
480.160456
XLogP
7.7227
TPSA
55.1200
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
EC50 unknown 1390.00000000 nM
1 activity record(s) imported
InChIKey
XIFDQXQCWHXVIY-UHFFFAOYSA-N
SMILES
CCCc1nc2ccc(-c3ccccc3Cl)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
Aliases
BDBM50232213 (preferred) 2-[4-[[6-(2-Chlorophenyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM50232213 (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:BDBM50232213 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50232213 Open - 10.1016/j.ejmech.2016.11.051 PMID: 27918994
PubChem CID137632174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2ccc(-c3ccccc3Cl)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049113/BDB049113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049113/BDB049113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049113/BDB049113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049113/BDB049113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049113/BDB049113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50232213 EC50 1390 nM Low DOI: 10.1016/j.ejmech.2016.11.051
PMID: 27918994 		1