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BDBM50106326

E3L045882
Internal ID: BDB045882
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045882/BDB045882.sdf
Basic Properties
Compound ID
E3L045882
Internal ID
BDB045882
Molecular formula
C21H17ClF3N3O3
Molecular weight
451.832000
Exact mass
451.091054
XLogP
4.5385
TPSA
74.9100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
GMKDGMOOAQPPOB-UHFFFAOYSA-N
SMILES
O=C(c1c(Cl)cccc1C(F)(F)F)c1nc(N2CCC(C(=O)O)CC2)c2ccccn12
Aliases
BDBM50106326 (preferred) 1-(3-(2-Chloro-6-(trifluoromethyl)benzoyl)imidazo[1,5-a]pyridin-1-yl)piperidine-4-carboxylic acid (source_name) BDBM50106326 (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:BDBM50106326 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106326 Open - 10.1016/j.bmcl.2015.05.055 PMID: 26048793
PubChem CID117953851 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c(Cl)cccc1C(F)(F)F)c1nc(N2CCC(C(=O)O)CC2)c2ccccn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045882/BDB045882.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045882/BDB045882.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045882/BDB045882.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045882/BDB045882.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045882/BDB045882.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106326 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2015.05.055
PMID: 26048793 		1