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BDBM50324041

E3L052620
Internal ID: BDB052620
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052620/BDB052620.sdf
Basic Properties
Compound ID
E3L052620
Internal ID
BDB052620
Molecular formula
C24H21BrN2O2
Molecular weight
449.348000
Exact mass
448.078640
XLogP
6.1648
TPSA
55.1200
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 470.00000000 nM
1 activity record(s) imported
InChIKey
FIKLOQNDPSVUGH-UHFFFAOYSA-N
SMILES
CCCc1nc2ccc(Br)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
Aliases
BDBM50324041 (preferred) 2-[4-[(6-Bromo-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (source_name) BDBM50324041 (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:BDBM50324041 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324041 Open - 10.1016/j.bmc.2010.06.102 PMID: 20656494
PubChem CID49864012 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2ccc(Br)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052620/BDB052620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052620/BDB052620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052620/BDB052620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052620/BDB052620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052620/BDB052620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50324041 EC50 470 nM Moderate DOI: 10.1016/j.bmc.2010.06.102
PMID: 20656494 		1