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BDBM50179842

E3L047717
Internal ID: BDB047717
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047717/BDB047717.sdf
Basic Properties
Compound ID
E3L047717
Internal ID
BDB047717
Molecular formula
C29H34ClF3O5
Molecular weight
555.033000
Exact mass
554.204687
XLogP
8.1282
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 125.00000000 nM
1 activity record(s) imported
InChIKey
IKZJJSUMVFAYCA-MHZLTWQESA-N
SMILES
CCC1(CC)C=C(C(F)(F)F)c2cc(Cl)c(OCCCOc3ccc(C[C@](C)(CC)C(=O)O)cc3)cc2O1
Aliases
BDBM50179842 (preferred) (S)-2-((4-(3-(6-chloro-2,2-diethyl-4-(trifluoromethyl)-2H-chromen-7-yloxy)propoxy)phenyl)methyl)-2-methylbutanoic acid (source_name) BDBM50179842 (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:BDBM50179842 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179842 Open - 10.1016/j.bmcl.2005.12.022 PMID: 16384704
PubChem CID44409183 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1(CC)C=C(C(F)(F)F)c2cc(Cl)c(OCCCOc3ccc(C[C@](C)(CC)C(=O)O)cc3)cc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047717/BDB047717.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047717/BDB047717.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047717/BDB047717.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047717/BDB047717.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047717/BDB047717.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179842 IC50 125 nM Moderate DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1