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BDBM50106325

E3L045881
Internal ID: BDB045881
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045881/BDB045881.sdf
Basic Properties
Compound ID
E3L045881
Internal ID
BDB045881
Molecular formula
C22H16ClF3N2O3
Molecular weight
448.828000
Exact mass
448.080155
XLogP
5.5056
TPSA
71.6700
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1800.00000000 nM
1 activity record(s) imported
InChIKey
PVQJAHJILZAYMT-UHFFFAOYSA-N
SMILES
O=C(c1c(Cl)cccc1C(F)(F)F)c1nc(C2=CCC(C(=O)O)CC2)c2ccccn12
Aliases
BDBM50106325 (preferred) 4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]cyclohex-3-ene-1-carboxylic acid (source_name) BDBM50106325 (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:BDBM50106325 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106325 Open - 10.1016/j.bmcl.2015.05.055 PMID: 26048793
PubChem CID117964960 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(C2=CCC(C(=O)O)CC2)c2ccccn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045881/BDB045881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045881/BDB045881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045881/BDB045881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045881/BDB045881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045881/BDB045881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106325 IC50 1800 nM Low DOI: 10.1016/j.bmcl.2015.05.055
PMID: 26048793 		1