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BDBM50385187

E3L054734
Internal ID: BDB054734
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054734/BDB054734.sdf
Basic Properties
Compound ID
E3L054734
Internal ID
BDB054734
Molecular formula
C31H33NO5
Molecular weight
499.607000
Exact mass
499.235873
XLogP
6.9066
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 1845.00000000 nM
4 activity record(s) imported
InChIKey
REGUENFVHBQQHK-HKBQPEDESA-N
SMILES
CCCC[C@@](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
Aliases
BDBM50385187 (preferred) (2S)-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenoxyhexanoic acid (source_name) BDBM50385187 (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:BDBM50385187 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50385187 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50385187 Open - 10.1016/j.bmc.2012.04.005 PMID: 22564380
PubChem CID70681801 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC[C@@](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054734/BDB054734.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054734/BDB054734.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054734/BDB054734.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054734/BDB054734.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054734/BDB054734.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50385187 IC50 1845 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50385187 IC50 1846 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50385187 IC50 2241 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50385187 IC50 2239 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1