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BDBM50106292

E3L045869
Internal ID: BDB045869
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045869/BDB045869.sdf
Basic Properties
Compound ID
E3L045869
Internal ID
BDB045869
Molecular formula
C21H17ClF3N3O4
Molecular weight
467.831000
Exact mass
467.085968
XLogP
3.5093
TPSA
95.1400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
PSVGIMRVVSJLCX-NHYWBVRUSA-N
SMILES
O=C(c1c(Cl)cccc1C(F)(F)F)c1nc(N2CC[C@H](C(=O)O)[C@@H](O)C2)c2ccccn12
Aliases
BDBM50106292 (preferred) (3R,4S)-1-[3-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]-3-hydroxypiperidine-4-carboxylic acid (source_name) BDBM50106292 (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:BDBM50106292 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106292 Open - 10.1016/j.bmcl.2015.05.055 PMID: 26048793
PubChem CID122184177 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(N2CC[C@H](C(=O)O)[C@@H](O)C2)c2ccccn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045869/BDB045869.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045869/BDB045869.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045869/BDB045869.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045869/BDB045869.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045869/BDB045869.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106292 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2015.05.055
PMID: 26048793 		1