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BDBM50207274

E3L048495
Internal ID: BDB048495
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048495/BDB048495.sdf
Basic Properties
Compound ID
E3L048495
Internal ID
BDB048495
Molecular formula
C21H16Cl2N2O2
Molecular weight
399.277000
Exact mass
398.058883
XLogP
5.8957
TPSA
35.7600
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
EC50 unknown 3100.00000000 nM
1 activity record(s) imported
InChIKey
OLPJYYXXMAEHPI-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cn3cccc(OCc4ccc(Cl)c(Cl)c4)c3n2)cc1
Aliases
BDBM50207274 (preferred) 8-[(3,4-Dichlorophenyl)methoxy]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine (source_name) BDBM50207274 (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:BDBM50207274 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50207274 Open - 10.1016/j.ejmech.2016.07.072 PMID: 27560282
PubChem CID2813539 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cn3cccc(OCc4ccc(Cl)c(Cl)c4)c3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048495/BDB048495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048495/BDB048495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048495/BDB048495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048495/BDB048495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048495/BDB048495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50207274 EC50 3100 nM Low DOI: 10.1016/j.ejmech.2016.07.072
PMID: 27560282 		1