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BDBM50106299

E3L045876
Internal ID: BDB045876
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045876/BDB045876.sdf
Basic Properties
Compound ID
E3L045876
Internal ID
BDB045876
Molecular formula
C23H15F4N3O3
Molecular weight
457.383000
Exact mass
457.104954
XLogP
4.8452
TPSA
95.9800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
GCPABWQSYTVJOD-UHFFFAOYSA-N
SMILES
N#Cc1cccc(C(F)(F)F)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2F)c2n1CCCC2
Aliases
BDBM50106299 (preferred) 4-[3-[2-Cyano-6-(trifluoromethyl)benzoyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid (source_name) BDBM50106299 (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:BDBM50106299 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106299 Open - 10.1016/j.bmcl.2015.05.055 PMID: 26048793
PubChem CID117964951 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(C(F)(F)F)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2F)c2n1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045876/BDB045876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045876/BDB045876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045876/BDB045876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045876/BDB045876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045876/BDB045876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106299 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2015.05.055
PMID: 26048793 		1