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BDBM50185420

E3L047844
Internal ID: BDB047844
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047844/BDB047844.sdf
Basic Properties
Compound ID
E3L047844
Internal ID
BDB047844
Molecular formula
C28H36O6
Molecular weight
468.590000
Exact mass
468.251189
XLogP
6.0376
TPSA
93.0600
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 3
Activity summary
EC50 unknown 3500.00000000 nM
1 activity record(s) imported
InChIKey
JYKLOADJOATWHQ-UHFFFAOYSA-N
SMILES
CCC(Oc1ccc(C2(c3ccc(OC(CC)C(=O)O)c(C)c3)CCCCC2)cc1C)C(=O)O
Aliases
BDBM50185420 (preferred) 2-(4-{1-[4-(1-Carboxy-propoxy)-3-methyl-phenyl]-cyclohexyl}-2-methyl-phenoxy)-butyric acid (source_name) BDBM50185420 (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:BDBM50185420 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50185420 Open - 10.1016/j.bmcl.2006.03.075 PMID: 16617018
PubChem CID15604876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Oc1ccc(C2(c3ccc(OC(CC)C(=O)O)c(C)c3)CCCCC2)cc1C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047844/BDB047844.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047844/BDB047844.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047844/BDB047844.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047844/BDB047844.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047844/BDB047844.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50185420 EC50 3500 nM Low DOI: 10.1016/j.bmcl.2006.03.075
PMID: 16617018 		1