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BDBM50519388

E3L058930
Internal ID: BDB058930
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058930/BDB058930.sdf
Basic Properties
Compound ID
E3L058930
Internal ID
BDB058930
Molecular formula
C25H21F3N2O2
Molecular weight
438.449000
Exact mass
438.155513
XLogP
6.4211
TPSA
55.1200
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 12100.00000000 nM
1 activity record(s) imported
InChIKey
KUKNBTKHEMOFIQ-UHFFFAOYSA-N
SMILES
CCCc1nc2c(C(F)(F)F)cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
Aliases
BDBM50519388 (preferred) 2-[4-[[2-Propyl-4-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM50519388 (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:BDBM50519388 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50519388 Open - 10.1016/j.ejmech.2019.111748 PMID: 31648125
PubChem CID155549183 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2c(C(F)(F)F)cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058930/BDB058930.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058930/BDB058930.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058930/BDB058930.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058930/BDB058930.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058930/BDB058930.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50519388 EC50 12100 nM Low DOI: 10.1016/j.ejmech.2019.111748
PMID: 31648125 		1