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BDBM50450240

E3L056780
Internal ID: BDB056780
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB056780/BDB056780.sdf
Basic Properties
Compound ID
E3L056780
Internal ID
BDB056780
Molecular formula
C25H25N3O3
Molecular weight
415.493000
Exact mass
415.189592
XLogP
5.3462
TPSA
79.3700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
RIDJLUVDAFRICJ-UHFFFAOYSA-N
SMILES
CC(=O)c1cccc(OCc2nc3ccc(Oc4cc(C)c(N)c(C)c4)cc3n2C)c1
Aliases
BDBM50450240 (preferred) 1-[3-[[6-(4-Amino-3,5-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]ethanone (source_name) BDBM50450240 (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:BDBM50450240 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50450240 Open - 10.1016/j.bmc.2018.09.006 PMID: 30241907
PubChem CID145946295 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cccc(OCc2nc3ccc(Oc4cc(C)c(N)c(C)c4)cc3n2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056780/BDB056780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056780/BDB056780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056780/BDB056780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056780/BDB056780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056780/BDB056780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50450240 EC50 65 nM High DOI: 10.1016/j.bmc.2018.09.006
PMID: 30241907 		1