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BDBM50610163

E3L063061
Internal ID: BDB063061
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063061/BDB063061.sdf
Basic Properties
Compound ID
E3L063061
Internal ID
BDB063061
Molecular formula
C23H17ClF4N2O3
Molecular weight
480.845000
Exact mass
480.086383
XLogP
5.7103
TPSA
67.4300
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 4.20000000 nM
4 activity record(s) imported
InChIKey
NFAGOVIQVGGRKR-UHFFFAOYSA-N
SMILES
Cc1cc(OC(F)F)ccc1NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)c(F)cc1Cl
Aliases
BDBM50610163 (preferred) 4-chloro-3-N-[4-(difluoromethoxy)-2-methylphenyl]-6-fluoro-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide (source_name) BDBM50610163 (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:BDBM50610163 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50610163 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50610163 Open - 10.7270/Q25M69ZX PMID: 36542958
PubChem CID166175739 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OC(F)F)ccc1NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)c(F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063061/BDB063061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063061/BDB063061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063061/BDB063061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063061/BDB063061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063061/BDB063061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50610163 IC50 >5000 nM Low DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610163 IC50 6.1 nM Very high DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610163 IC50 4.2 nM Very high DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610163 EC50 18 nM High DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1