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1-benzoyl-N-(1-phenylpropyl)-1H-indole-5-carboxamide

E3L007102
Internal ID: BDB007102
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007102/BDB007102.sdf
Basic Properties
Compound ID
E3L007102
Internal ID
BDB007102
Molecular formula
C25H22N2O2
Molecular weight
382.463000
Exact mass
382.168128
XLogP
5.2109
TPSA
51.1000
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
SRLOYBALHLGPTD-UHFFFAOYSA-N
SMILES
CCC(NC(=O)c1ccc2c(ccn2C(=O)c2ccccc2)c1)c1ccccc1
Aliases
BDBM161118 (preferred) 1-benzoyl-N-(1-phenylpropyl)-1H-indole-5-carboxamide (source_name) BDBM161118 (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:BDBM161118 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161118 Open - 10.7270/Q2FT8JSW
PubChem CID71075681 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(NC(=O)c1ccc2c(ccn2C(=O)c2ccccc2)c1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007102/BDB007102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007102/BDB007102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007102/BDB007102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007102/BDB007102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007102/BDB007102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161118 IC50 1000 nM Moderate DOI: 10.7270/Q2FT8JSW 1