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BDBM50586931

E3L061823
Internal ID: BDB061823
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061823/BDB061823.sdf
Basic Properties
Compound ID
E3L061823
Internal ID
BDB061823
Molecular formula
C23H16Cl2F3N3O2
Molecular weight
494.300000
Exact mass
493.057167
XLogP
5.6335
TPSA
66.8900
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
JSNDJYDJTIEUPX-UHFFFAOYSA-N
SMILES
O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)[nH]c(=O)n2Cc1ccc(Cl)c(Cl)c1
Aliases
BDBM50586931 (preferred) 1-[(3,4-dichlorophenyl)methyl]-2-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide (source_name) BDBM50586931 (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:BDBM50586931 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586931 Open - 10.1021/acs.jmedchem.1c01331 PMID: 34818007
PubChem CID166636206 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)n2Cc1ccc(Cl)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061823/BDB061823.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061823/BDB061823.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061823/BDB061823.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061823/BDB061823.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061823/BDB061823.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50586931 EC50 1000 nM Moderate DOI: 10.1021/acs.jmedchem.1c01331
PMID: 34818007 		1