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BDBM50106295

E3L045872
Internal ID: BDB045872
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045872/BDB045872.sdf
Basic Properties
Compound ID
E3L045872
Internal ID
BDB045872
Molecular formula
C21H15ClF2N2O3
Molecular weight
416.811000
Exact mass
416.073926
XLogP
4.7472
TPSA
72.1900
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 2900.00000000 nM
1 activity record(s) imported
InChIKey
LYQOYBQJYMWTBG-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(-c2nc(C(=O)c3c(F)cccc3Cl)n3c2CCCC3)c(F)c1
Aliases
BDBM50106295 (preferred) 4-[3-(2-Chloro-6-fluorobenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid (source_name) BDBM50106295 (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:BDBM50106295 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106295 Open - 10.1016/j.bmcl.2015.05.055 PMID: 26048793
PubChem CID122182701 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(F)cccc3Cl)n3c2CCCC3)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045872/BDB045872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045872/BDB045872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045872/BDB045872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045872/BDB045872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045872/BDB045872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106295 IC50 2900 nM Low DOI: 10.1016/j.bmcl.2015.05.055
PMID: 26048793 		1