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BDBM50106298

E3L045875
Internal ID: BDB045875
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045875/BDB045875.sdf
Basic Properties
Compound ID
E3L045875
Internal ID
BDB045875
Molecular formula
C22H18ClFN2O4
Molecular weight
428.847000
Exact mass
428.093913
XLogP
4.6167
TPSA
81.4200
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
XYJWRFFZVGIEEG-UHFFFAOYSA-N
SMILES
COc1cccc(Cl)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2F)c2n1CCCC2
Aliases
BDBM50106298 (preferred) 4-[3-(2-Chloro-6-methoxybenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid (source_name) BDBM50106298 (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:BDBM50106298 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106298 Open - 10.1016/j.bmcl.2015.05.055 PMID: 26048793
PubChem CID122182703 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(Cl)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2F)c2n1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045875/BDB045875.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045875/BDB045875.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045875/BDB045875.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045875/BDB045875.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045875/BDB045875.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106298 IC50 5500 nM Low DOI: 10.1016/j.bmcl.2015.05.055
PMID: 26048793 		1