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BDBM50610151

E3L063049
Internal ID: BDB063049
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063049/BDB063049.sdf
Basic Properties
Compound ID
E3L063049
Internal ID
BDB063049
Molecular formula
C22H19ClN2O3
Molecular weight
394.858000
Exact mass
394.108420
XLogP
4.5309
TPSA
67.4300
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 2200.00000000 nM
2 activity record(s) imported
InChIKey
UPACSVRRIRUWJK-UHFFFAOYSA-N
SMILES
COc1ccccc1CNC(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1
Aliases
BDBM50610151 (preferred) 4-chloro-1-N-[(2-methoxyphenyl)methyl]-3-N-phenylbenzene-1,3-dicarboxamide (source_name) BDBM50610151 (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:BDBM50610151 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50610151 Open - 10.7270/Q25M69ZX PMID: 36542958
PubChem CID171352455 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1CNC(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063049/BDB063049.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063049/BDB063049.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063049/BDB063049.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063049/BDB063049.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063049/BDB063049.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610151 IC50 2200 nM Low DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50610151 EC50 2730 nM Low DOI: 10.7270/Q25M69ZX
PMID: 36542958 		1