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BDBM50586928

E3L061821
Internal ID: BDB061821
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061821/BDB061821.sdf
Basic Properties
Compound ID
E3L061821
Internal ID
BDB061821
Molecular formula
C23H17ClF3N3O2
Molecular weight
459.855000
Exact mass
459.096139
XLogP
4.9801
TPSA
66.8900
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 3330.00000000 nM
1 activity record(s) imported
InChIKey
ZOYIGOHIUMPXRG-UHFFFAOYSA-N
SMILES
O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)[nH]c(=O)n2Cc1ccccc1Cl
Aliases
BDBM50586928 (preferred) 1-[(2-chlorophenyl)methyl]-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide (source_name) BDBM50586928 (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:BDBM50586928 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586928 Open - 10.1021/acs.jmedchem.1c01331 PMID: 34818007
PubChem CID166631435 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)[nH]c(=O)n2Cc1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061821/BDB061821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061821/BDB061821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061821/BDB061821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061821/BDB061821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061821/BDB061821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50586928 EC50 3330 nM Low DOI: 10.1021/acs.jmedchem.1c01331
PMID: 34818007 		1