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BDBM50189693

E3L047925
Internal ID: BDB047925
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047925/BDB047925.sdf
Basic Properties
Compound ID
E3L047925
Internal ID
BDB047925
Molecular formula
C24H24ClFN2O6
Molecular weight
490.915000
Exact mass
490.130692
XLogP
5.4547
TPSA
102.1000
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 3
Activity summary
EC50 unknown 3.40000000 nM
2 activity record(s) imported
InChIKey
IGBGKFRTXCLXHW-UHFFFAOYSA-N
SMILES
CCCOC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
Aliases
BDBM50189693 (preferred) 2-[[5-[[2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-fluorophenyl]methyl-propoxycarbonylamino]acetic acid (source_name) BDBM50189693 (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:BDBM50189693 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50189693 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50189693 Open - 10.1021/acsmedchemlett.6b00033 PMID: 27326332
PubChem CID127043847 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047925/BDB047925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047925/BDB047925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047925/BDB047925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047925/BDB047925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047925/BDB047925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50189693 EC50 3.4 nM Very high DOI: 10.1021/acsmedchemlett.6b00033
PMID: 27326332 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50189693 EC50 2013 nM Low DOI: 10.1021/acsmedchemlett.6b00033
PMID: 27326332 		1