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BDBM50122334

E3L046125
Internal ID: BDB046125
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046125/BDB046125.sdf
Basic Properties
Compound ID
E3L046125
Internal ID
BDB046125
Molecular formula
C34H19O6
Molecular weight
523.520000
Exact mass
523.118163
XLogP
6.9579
TPSA
81.7100
HBA / HBD
5 / 0
Rotatable bonds
12
Heavy atoms / rings
40 / 5
Activity summary
EC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
HOQNCKKGVFPDTO-XIFFEERXSA-N
SMILES
[C][C]O[C@@H]([C]c1ccc(O[C][C]=C(c2ccc(-c3ccco3)cc2)c2ccc(-c3ccco3)cc2)cc1)C([O])=O
Aliases
BDBM50122334 (preferred) BDBM50122334 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50122334 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50122334 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50122334 Open - 10.1016/s0960-894x(02)00881-8 PMID: 12482434
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][C]O[C@@H]([C]c1ccc(O[C][C]=C(c2ccc(-c3ccco3)cc2)c2ccc(-c3ccco3)cc2)cc1)C([O])=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046125/BDB046125.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046125/BDB046125.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046125/BDB046125.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046125/BDB046125.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046125/BDB046125.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50122334 EC50 2000 nM Low DOI: 10.1016/s0960-894x(02)00881-8
PMID: 12482434 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50122334 EC50 2900 nM Low DOI: 10.1016/s0960-894x(02)00881-8
PMID: 12482434 		1