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BDBM50610159

E3L063057
Internal ID: BDB063057
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063057/BDB063057.sdf
Basic Properties
Compound ID
E3L063057
Internal ID
BDB063057
Molecular formula
C22H18ClFN2O2
Molecular weight
396.849000
Exact mass
396.104084
XLogP
4.9698
TPSA
58.2000
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 38.00000000 nM
2 activity record(s) imported
InChIKey
ITITYHGGDRTQCQ-UHFFFAOYSA-N
SMILES
Cc1ccccc1NC(=O)c1cc(C(=O)NCc2ccccc2)c(F)cc1Cl
Aliases
BDBM50610159 (preferred) 1-N-benzyl-4-chloro-6-fluoro-3-N-(2-methylphenyl)benzene-1,3-dicarboxamide (source_name) BDBM50610159 (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:BDBM50610159 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50610159 Open - 10.7270/Q25M69ZX PMID: 36542958
PubChem CID171345378 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1NC(=O)c1cc(C(=O)NCc2ccccc2)c(F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063057/BDB063057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063057/BDB063057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063057/BDB063057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063057/BDB063057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063057/BDB063057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610159 IC50 38 nM High DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610159 EC50 69 nM High DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1