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BDBM50450242

E3L056781
Internal ID: BDB056781
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB056781/BDB056781.sdf
Basic Properties
Compound ID
E3L056781
Internal ID
BDB056781
Molecular formula
C24H22N4O2
Molecular weight
398.466000
Exact mass
398.174276
XLogP
5.0153
TPSA
86.0900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 391.00000000 nM
1 activity record(s) imported
InChIKey
UMAGQBSBRBYYQV-UHFFFAOYSA-N
SMILES
Cc1cc(Oc2ccc3nc(COc4ccccc4C#N)n(C)c3c2)cc(C)c1N
Aliases
BDBM50450242 (preferred) 2-[[6-(4-Amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzonitrile (source_name) BDBM50450242 (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:BDBM50450242 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50450242 Open - 10.1016/j.bmc.2018.09.006 PMID: 30241907
PubChem CID145946513 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Oc2ccc3nc(COc4ccccc4C#N)n(C)c3c2)cc(C)c1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056781/BDB056781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056781/BDB056781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056781/BDB056781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056781/BDB056781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056781/BDB056781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50450242 EC50 391 nM Moderate DOI: 10.1016/j.bmc.2018.09.006
PMID: 30241907 		1