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BDBM50450127

E3L056734
Internal ID: BDB056734
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB056734/BDB056734.sdf
Basic Properties
Compound ID
E3L056734
Internal ID
BDB056734
Molecular formula
C21H17N3O4
Molecular weight
375.384000
Exact mass
375.121906
XLogP
4.0378
TPSA
86.4700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
PYMZJZSFCLEAMP-UHFFFAOYSA-N
SMILES
Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccc3)nc21
Aliases
BDBM50450127 (preferred) 3-[(3-Methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoic acid (source_name) BDBM50450127 (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:BDBM50450127 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50450127 Open - 10.1016/j.bmc.2018.09.005 PMID: 30220602
PubChem CID68661360 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccc3)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056734/BDB056734.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056734/BDB056734.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056734/BDB056734.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056734/BDB056734.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056734/BDB056734.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50450127 EC50 550 nM Moderate DOI: 10.1016/j.bmc.2018.09.005
PMID: 30220602 		1