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BDBM50633041

E3L064439
Internal ID: BDB064439
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB064439/BDB064439.sdf
Basic Properties
Compound ID
E3L064439
Internal ID
BDB064439
Molecular formula
C19H15F3O2
Molecular weight
332.321000
Exact mass
332.102414
XLogP
4.9540
TPSA
37.3000
HBA / HBD
1 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 2
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
AFPNEBYEAGGIPJ-INIZCTEOSA-N
SMILES
CC#C[C@@H](CC(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
Aliases
BDBM50633041 (preferred) (3S)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]hex-4-ynoic acid (source_name) BDBM50633041 (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:BDBM50633041 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50633041 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50633041 Open - 10.1016/j.ejmech.2022.114883 PMID: 36343410
PubChem CID170551874 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#C[C@@H](CC(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064439/BDB064439.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064439/BDB064439.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064439/BDB064439.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064439/BDB064439.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064439/BDB064439.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50633041 EC50 >10000 nM Low DOI: 10.1016/j.ejmech.2022.114883
PMID: 36343410 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50633041 EC50 >10000 nM Low DOI: 10.1016/j.ejmech.2022.114883
PMID: 36343410 		1