< Back to small molecule database

BDBM50189691

E3L047923
Internal ID: BDB047923
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047923/BDB047923.sdf
Basic Properties
Compound ID
E3L047923
Internal ID
BDB047923
Molecular formula
C25H26ClFN2O6
Molecular weight
504.942000
Exact mass
504.146342
XLogP
5.8448
TPSA
102.1000
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 2.80000000 nM
2 activity record(s) imported
InChIKey
HZJAQFFAMSTVOA-UHFFFAOYSA-N
SMILES
CCCCOC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
Aliases
BDBM50189691 (preferred) 2-[Butoxycarbonyl-[[5-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-fluorophenyl]methyl]amino]acetic acid (source_name) BDBM50189691 (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:BDBM50189691 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50189691 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50189691 Open - 10.1021/acsmedchemlett.6b00033 PMID: 27326332
PubChem CID127043495 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOC(=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/BDB047923/BDB047923.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047923/BDB047923.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047923/BDB047923.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047923/BDB047923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047923/BDB047923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50189691 EC50 2.8 nM Very high DOI: 10.1021/acsmedchemlett.6b00033
PMID: 27326332 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50189691 EC50 1235 nM Low DOI: 10.1021/acsmedchemlett.6b00033
PMID: 27326332 		1