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Ppar|A agonist 2

E3L062037
Internal ID: BDB062037
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB062037/BDB062037.sdf
Basic Properties
Compound ID
E3L062037
Internal ID
BDB062037
Molecular formula
C24H20O5
Molecular weight
388.419000
Exact mass
388.131074
XLogP
5.0562
TPSA
57.9000
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 1700.00000000 nM
3 activity record(s) imported
InChIKey
SYAPZOACBBPGKH-UHFFFAOYSA-N
SMILES
COc1cc(OC)c2c(=O)c(OCc3ccccc3)c(-c3ccccc3)oc2c1
Aliases
BDBM50593478 (preferred) Ppar|A agonist 2 (source_name) BDBM50593478 (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:BDBM50593478 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50593478 Open - 10.7270/Q29G5RSJ PMID: 34922307
PubChem CID163322389 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c2c(=O)c(OCc3ccccc3)c(-c3ccccc3)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062037/BDB062037.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062037/BDB062037.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062037/BDB062037.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062037/BDB062037.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062037/BDB062037.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50593478 EC50 13600 nM Low DOI: 10.7270/Q29G5RSJ
PMID: 34922307 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50593478 EC50 28800 nM Low DOI: 10.7270/Q29G5RSJ
PMID: 34922307 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50593478 Ki 1700 nM Low DOI: 10.7270/Q29G5RSJ
PMID: 34922307 		1