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BDBM50205230

E3L048447
Internal ID: BDB048447
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048447/BDB048447.sdf
Basic Properties
Compound ID
E3L048447
Internal ID
BDB048447
Molecular formula
C24H21N3
Molecular weight
351.453000
Exact mass
351.173548
XLogP
5.5758
TPSA
41.6100
HBA / HBD
2 / 0
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
EC50 unknown 5010.00000000 nM
1 activity record(s) imported
InChIKey
OZDOSPJQDNIROW-UHFFFAOYSA-N
SMILES
CCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C#N)cc1
Aliases
BDBM50205230 (preferred) 2-[4-[(2-Propylbenzimidazol-1-yl)methyl]phenyl]benzonitrile (source_name) BDBM50205230 (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:BDBM50205230 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50205230 Open - 10.1016/j.ejmech.2016.08.027 PMID: 27569195
PubChem CID19792109 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048447/BDB048447.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048447/BDB048447.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048447/BDB048447.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048447/BDB048447.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048447/BDB048447.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50205230 EC50 5010 nM Low DOI: 10.1016/j.ejmech.2016.08.027
PMID: 27569195 		1