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BDBM50256108

E3L050048
Internal ID: BDB050048
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050048/BDB050048.sdf
Basic Properties
Compound ID
E3L050048
Internal ID
BDB050048
Molecular formula
C27H32N2O4
Molecular weight
448.563000
Exact mass
448.236208
XLogP
6.3470
TPSA
84.9200
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
HZYBYFSJVXEDOK-GNVQSUKOSA-N
SMILES
Cc1ccc(-c2nc(CCCCCCO/N=C(/CCC(=O)O)c3ccccc3)c(C)o2)cc1
Aliases
BDBM50256108 (preferred) 4-(6-(5-Methyl-2-p-tolyloxazol-4-yl)hexyloxyimino)-4-phenylbutanoic acid (source_name) BDBM50256108 (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:BDBM50256108 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50256108 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50256108 Open - 10.1016/j.bmcl.2008.10.062 PMID: 18976908
PubChem CID44571519 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nc(CCCCCCO/N=C(/CCC(=O)O)c3ccccc3)c(C)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050048/BDB050048.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050048/BDB050048.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050048/BDB050048.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050048/BDB050048.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050048/BDB050048.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50256108 EC50 1 nM Very high DOI: 10.1016/j.bmcl.2008.10.062
PMID: 18976908 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50256108 EC50 100 nM High DOI: 10.1016/j.bmcl.2008.10.062
PMID: 18976908 		1