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BDBM50261701

E3L050225
Internal ID: BDB050225
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050225/BDB050225.sdf
Basic Properties
Compound ID
E3L050225
Internal ID
BDB050225
Molecular formula
C24H25NO6
Molecular weight
423.465000
Exact mass
423.168188
XLogP
4.2353
TPSA
91.0200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 1.09000000 nM
2 activity record(s) imported
InChIKey
PDHHMAZLDSSIHQ-OWWJJEGGSA-N
SMILES
Cc1oc(-c2ccccc2)nc1COc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1
Aliases
BDBM50261701 (preferred) BDBM50261701 (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:BDBM50261701 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50261701 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50261701 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)nc1COc1ccc(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/BDB050225/BDB050225.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050225/BDB050225.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050225/BDB050225.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050225/BDB050225.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050225/BDB050225.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50261701 EC50 1.09 nM Very high DOI: 10.1016/j.bmc.2008.06.050
PMID: 18625559 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50261701 EC50 96 nM High DOI: 10.1016/j.bmc.2008.06.050
PMID: 18625559 		1