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BDBM232296

E3L011134
Internal ID: BDB011134
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB011134/BDB011134.sdf
Basic Properties
Compound ID
E3L011134
Internal ID
BDB011134
Molecular formula
C23H25N3O5
Molecular weight
423.469000
Exact mass
423.179421
XLogP
3.3450
TPSA
128.5400
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 47.00000000 nM
2 activity record(s) imported
InChIKey
PJGWCOSFGHGNHU-UHFFFAOYSA-N
SMILES
CCc1cc(OCCc2nc(-c3ccc(C(N)=O)cc3)oc2C)ncc1CCC(=O)O
Aliases
BDBM232296 (preferred) 3-[6-[2-[2-(4-Carbamoylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-4-ethyl-3-pyridinyl]propanoic acid (source_name) BDBM232296 (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:BDBM232296 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM232296 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM232296 Open - 10.7270/Q21Z438X
PubChem CID129010538 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(OCCc2nc(-c3ccc(C(N)=O)cc3)oc2C)ncc1CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011134/BDB011134.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011134/BDB011134.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011134/BDB011134.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011134/BDB011134.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011134/BDB011134.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM232296 EC50 1148 nM Low DOI: 10.7270/Q21Z438X 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM232296 EC50 47 nM High DOI: 10.7270/Q21Z438X 1