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BDBM147249

E3L006360
Internal ID: BDB006360
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006360/BDB006360.sdf
Basic Properties
Compound ID
E3L006360
Internal ID
BDB006360
Molecular formula
C32H28N2O3
Molecular weight
488.587000
Exact mass
488.209993
XLogP
6.9359
TPSA
71.3300
HBA / HBD
2 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
MWVHPSPXFVCRAD-UHFFFAOYSA-N
SMILES
CCC(NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccccc2C(=O)O)c1)c1ccccc1
Aliases
BDBM147249 (preferred) 2-[2-[[5-(1-Phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM147249 (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:BDBM147249 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147249 Open - 10.7270/Q2X63KNR
PubChem CID51049643 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(NC(=O)c1ccc2c(ccn2Cc2ccccc2-c2ccccc2C(=O)O)c1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006360/BDB006360.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006360/BDB006360.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006360/BDB006360.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006360/BDB006360.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006360/BDB006360.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147249 IC50 >1000 nM Moderate DOI: 10.7270/Q2X63KNR 1