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BDBM50261702

E3L050226
Internal ID: BDB050226
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050226/BDB050226.sdf
Basic Properties
Compound ID
E3L050226
Internal ID
BDB050226
Molecular formula
C25H27NO6
Molecular weight
437.492000
Exact mass
437.183838
XLogP
4.2778
TPSA
91.0200
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 0.27200000 nM
2 activity record(s) imported
InChIKey
QJSMCQQAUANXCW-KJDSRRNHSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1
Aliases
BDBM50261702 (preferred) BDBM50261702 (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:BDBM50261702 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50261702 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50261702 Open - 10.1016/j.bmc.2008.06.050 PMID: 18625559
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050226/BDB050226.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050226/BDB050226.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050226/BDB050226.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050226/BDB050226.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050226/BDB050226.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50261702 EC50 0.272 nM Very high DOI: 10.1016/j.bmc.2008.06.050
PMID: 18625559 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50261702 EC50 4096 nM Low DOI: 10.1016/j.bmc.2008.06.050
PMID: 18625559 		1