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BDBM50450238

E3L056778
Internal ID: BDB056778
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB056778/BDB056778.sdf
Basic Properties
Compound ID
E3L056778
Internal ID
BDB056778
Molecular formula
C23H23N3O2
Molecular weight
373.456000
Exact mass
373.179027
XLogP
5.1436
TPSA
62.3000
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 318.00000000 nM
1 activity record(s) imported
InChIKey
WOKBMKSIQJDGLG-UHFFFAOYSA-N
SMILES
Cc1cc(Oc2ccc3nc(COc4ccccc4)n(C)c3c2)cc(C)c1N
Aliases
BDBM50450238 (preferred) 2,6-Dimethyl-4-[3-methyl-2-(phenoxymethyl)benzimidazol-5-yl]oxyaniline (source_name) BDBM50450238 (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:BDBM50450238 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50450238 Open - 10.1016/j.bmc.2018.09.006 PMID: 30241907
PubChem CID145947786 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Oc2ccc3nc(COc4ccccc4)n(C)c3c2)cc(C)c1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056778/BDB056778.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056778/BDB056778.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056778/BDB056778.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056778/BDB056778.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056778/BDB056778.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50450238 EC50 318 nM Moderate DOI: 10.1016/j.bmc.2018.09.006
PMID: 30241907 		1