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BDBM50179817

E3L047694
Internal ID: BDB047694
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047694/BDB047694.sdf
Basic Properties
Compound ID
E3L047694
Internal ID
BDB047694
Molecular formula
C25H24ClF3O6
Molecular weight
512.908000
Exact mass
512.121351
XLogP
6.3565
TPSA
85.9700
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 157.00000000 nM
1 activity record(s) imported
InChIKey
WIVHGBANKUQAAB-DEOSSOPVSA-N
SMILES
CC[C@@](C)(Cc1ccc(OCCCOc2ccc3c(C(F)(F)F)cc(=O)oc3c2Cl)cc1)C(=O)O
Aliases
BDBM50179817 (preferred) (S)-2-((4-(3-(8-chloro-2-oxo-4-(trifluoromethyl)-2H-chromen-7-yloxy)propoxy)phenyl)methyl)-2-methylbutanoic acid (source_name) BDBM50179817 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50179817 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179817 Open - 10.1016/j.bmcl.2005.12.022 PMID: 16384704
PubChem CID44409063 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@](C)(Cc1ccc(OCCCOc2ccc3c(C(F)(F)F)cc(=O)oc3c2Cl)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047694/BDB047694.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047694/BDB047694.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047694/BDB047694.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047694/BDB047694.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047694/BDB047694.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179817 IC50 157 nM Moderate DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1