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2-[4-[(2-Propylindol-1-yl)methyl]phenyl]benzonitrile

E3L048444
Internal ID: BDB048444
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048444/BDB048444.sdf
Basic Properties
Compound ID
E3L048444
Internal ID
BDB048444
Molecular formula
C25H22N2
Molecular weight
350.465000
Exact mass
350.178299
XLogP
6.1808
TPSA
28.7200
HBA / HBD
1 / 0
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
EC50 unknown 8030.00000000 nM
1 activity record(s) imported
InChIKey
RGTRCARSZFHHBX-UHFFFAOYSA-N
SMILES
CCCc1cc2ccccc2n1Cc1ccc(-c2ccccc2C#N)cc1
Aliases
BDBM50205227 (preferred) 2-[4-[(2-Propylindol-1-yl)methyl]phenyl]benzonitrile (source_name) BDBM50205227 (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:BDBM50205227 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50205227 Open - 10.1016/j.ejmech.2016.08.027 PMID: 27569195
PubChem CID134132400 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc2ccccc2n1Cc1ccc(-c2ccccc2C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048444/BDB048444.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048444/BDB048444.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048444/BDB048444.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048444/BDB048444.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048444/BDB048444.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50205227 EC50 8030 nM Low DOI: 10.1016/j.ejmech.2016.08.027
PMID: 27569195 		1