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(+)-Ursolic Acid

E3L046773
Internal ID: BDB046773
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046773/BDB046773.sdf
Basic Properties
Compound ID
E3L046773
Internal ID
BDB046773
Molecular formula
C30H48O3
Molecular weight
456.711000
Exact mass
456.360345
XLogP
7.0895
TPSA
57.5300
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
33 / 5
Activity summary
EC50 unknown 41310.00000000 nM
1 activity record(s) imported
InChIKey
WCGUUGGRBIKTOS-GPOJBZKASA-N
SMILES
C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Aliases
BDBM50148911 (preferred) (+)-Ursolic Acid (source_name) BDBM50148911 (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:BDBM50148911 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148911 Open - 10.1016/j.bmcl.2011.07.095 PMID: 21855333
PubChem CID64945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046773/BDB046773.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046773/BDB046773.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046773/BDB046773.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046773/BDB046773.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046773/BDB046773.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50148911 EC50 41310 nM Low DOI: 10.1016/j.bmcl.2011.07.095
PMID: 21855333 		1