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BDBM50610155

E3L063053
Internal ID: BDB063053
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063053/BDB063053.sdf
Basic Properties
Compound ID
E3L063053
Internal ID
BDB063053
Molecular formula
C21H16ClFN2O2
Molecular weight
382.822000
Exact mass
382.088434
XLogP
4.6614
TPSA
58.2000
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 2080.00000000 nM
2 activity record(s) imported
InChIKey
OHEGXLHHVQRNFA-UHFFFAOYSA-N
SMILES
O=C(NCc1ccc(F)cc1)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1
Aliases
BDBM50610155 (preferred) 4-chloro-1-N-[(4-fluorophenyl)methyl]-3-N-phenylbenzene-1,3-dicarboxamide (source_name) BDBM50610155 (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:BDBM50610155 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50610155 Open - 10.7270/Q25M69ZX PMID: 36542958
PubChem CID171347549 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccc(F)cc1)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063053/BDB063053.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063053/BDB063053.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063053/BDB063053.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063053/BDB063053.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063053/BDB063053.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610155 IC50 5250 nM Low DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610155 EC50 2080 nM Low DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1