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BDBM50179825

E3L047702
Internal ID: BDB047702
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047702/BDB047702.sdf
Basic Properties
Compound ID
E3L047702
Internal ID
BDB047702
Molecular formula
C33H35F3O5
Molecular weight
568.632000
Exact mass
568.243659
XLogP
8.1994
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
41 / 4
Activity summary
EC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
DIHQIJDSDBQRKU-YTTGMZPUSA-N
SMILES
CC[C@@](C)(Cc1ccc(OCCCOc2ccc3c(c2)OC(C)(C)C=C3c2cccc(C(F)(F)F)c2)cc1)C(=O)O
Aliases
BDBM50179825 (preferred) (S)-2-((4-(3-(2,2-dimethyl-4-(3-(trifluoromethyl)phenyl)-2H-chromen-7-yloxy)propoxy)phenyl)methyl)-2-methylbutanoic acid (source_name) BDBM50179825 (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:BDBM50179825 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179825 Open - 10.1016/j.bmcl.2005.12.022 PMID: 16384704
PubChem CID44409437 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@](C)(Cc1ccc(OCCCOc2ccc3c(c2)OC(C)(C)C=C3c2cccc(C(F)(F)F)c2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047702/BDB047702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047702/BDB047702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047702/BDB047702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047702/BDB047702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047702/BDB047702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179825 EC50 10 nM Very high DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1