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BDBM50610162

E3L063060
Internal ID: BDB063060
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063060/BDB063060.sdf
Basic Properties
Compound ID
E3L063060
Internal ID
BDB063060
Molecular formula
C24H20ClF3N2O3
Molecular weight
476.882000
Exact mass
476.111455
XLogP
5.1670
TPSA
78.4300
HBA / HBD
3 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 15.00000000 nM
4 activity record(s) imported
InChIKey
UBFZZQYNCOPFNS-UHFFFAOYSA-N
SMILES
CC(C)(O)c1ccc(NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)c(F)cc2Cl)cc1
Aliases
BDBM50610162 (preferred) 4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-[4-(2-hydroxypropan-2-yl)phenyl]benzene-1,3-dicarboxamide (source_name) BDBM50610162 (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:BDBM50610162 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50610162 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50610162 Open - 10.7270/Q25M69ZX PMID: 36542958
PubChem CID169494526 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1ccc(NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)c(F)cc2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063060/BDB063060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063060/BDB063060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063060/BDB063060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063060/BDB063060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063060/BDB063060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50610162 IC50 >16000 nM Low DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610162 IC50 15 nM High DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610162 IC50 28 nM High DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610162 EC50 32 nM High DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1