< Back to small molecule database

BDBM50324045

E3L052624
Internal ID: BDB052624
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052624/BDB052624.sdf
Basic Properties
Compound ID
E3L052624
Internal ID
BDB052624
Molecular formula
C31H28N2O3
Molecular weight
476.576000
Exact mass
476.209993
XLogP
6.4840
TPSA
75.3500
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
EC50 unknown 2900.00000000 nM
1 activity record(s) imported
InChIKey
HVWYKEFPHHQLMD-UHFFFAOYSA-N
SMILES
CCCc1nc2cc(C(O)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
Aliases
BDBM50324045 (preferred) 2-[4-[[5-[Hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM50324045 (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:BDBM50324045 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324045 Open - 10.1016/j.bmc.2010.06.102 PMID: 20656494
PubChem CID49864025 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2cc(C(O)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052624/BDB052624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052624/BDB052624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052624/BDB052624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052624/BDB052624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052624/BDB052624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50324045 EC50 2900 nM Low DOI: 10.1016/j.bmc.2010.06.102
PMID: 20656494 		1