< Back to small molecule database

BDBM50106324

E3L045880
Internal ID: BDB045880
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045880/BDB045880.sdf
Basic Properties
Compound ID
E3L045880
Internal ID
BDB045880
Molecular formula
C21H11ClF3N3O3
Molecular weight
445.784000
Exact mass
445.044104
XLogP
4.9977
TPSA
84.5600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 4200.00000000 nM
1 activity record(s) imported
InChIKey
QOLJEDPALOAFHA-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3cccnc23)cc1
Aliases
BDBM50106324 (preferred) 4-[6-[2-Chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid (source_name) BDBM50106324 (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:BDBM50106324 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106324 Open - 10.1016/j.bmcl.2015.05.055 PMID: 26048793
PubChem CID122184171 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3cccnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045880/BDB045880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045880/BDB045880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045880/BDB045880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045880/BDB045880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045880/BDB045880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106324 IC50 4200 nM Low DOI: 10.1016/j.bmcl.2015.05.055
PMID: 26048793 		1