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PPAR|A agonist 3

E3L048449
Internal ID: BDB048449
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048449/BDB048449.sdf
Basic Properties
Compound ID
E3L048449
Internal ID
BDB048449
Molecular formula
C24H23N3O
Molecular weight
369.468000
Exact mass
369.184112
XLogP
4.8030
TPSA
60.9100
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 3150.00000000 nM
1 activity record(s) imported
InChIKey
VTPVHUKEMCBVSN-UHFFFAOYSA-N
SMILES
CCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(N)=O)cc1
Aliases
BDBM50205232 (preferred) PPAR|A agonist 3 (source_name) BDBM50205232 (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:BDBM50205232 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50205232 Open - 10.1016/j.ejmech.2016.08.027 PMID: 27569195
PubChem CID134138434 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(N)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048449/BDB048449.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048449/BDB048449.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048449/BDB048449.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048449/BDB048449.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048449/BDB048449.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50205232 EC50 3150 nM Low DOI: 10.1016/j.ejmech.2016.08.027
PMID: 27569195 		1