< Back to small molecule database

BDBM50450247

E3L056786
Internal ID: BDB056786
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB056786/BDB056786.sdf
Basic Properties
Compound ID
E3L056786
Internal ID
BDB056786
Molecular formula
C22H18N2O4
Molecular weight
374.396000
Exact mass
374.126657
XLogP
4.6428
TPSA
73.5800
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 845.00000000 nM
1 activity record(s) imported
InChIKey
OJGBFPBXVNOOOR-UHFFFAOYSA-N
SMILES
Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccc3)cc21
Aliases
BDBM50450247 (preferred) 3-[(1-Methyl-6-phenoxybenzimidazol-2-yl)methoxy]benzoic acid (source_name) BDBM50450247 (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:BDBM50450247 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50450247 Open - 10.1016/j.bmc.2018.09.006 PMID: 30241907
PubChem CID68661772 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccc3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056786/BDB056786.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056786/BDB056786.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056786/BDB056786.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056786/BDB056786.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056786/BDB056786.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50450247 EC50 845 nM Moderate DOI: 10.1016/j.bmc.2018.09.006
PMID: 30241907 		1