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BDBM50138086

E3L046532
Internal ID: BDB046532
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046532/BDB046532.sdf
Basic Properties
Compound ID
E3L046532
Internal ID
BDB046532
Molecular formula
C26H30N2O5
Molecular weight
450.535000
Exact mass
450.215472
XLogP
4.5969
TPSA
99.8600
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 359.00000000 nM
1 activity record(s) imported
InChIKey
UZIIQDCCNNDFDK-UHFFFAOYSA-N
SMILES
CC(C)(C#N)CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
Aliases
BDBM50138086 (preferred) (2-{2-[4-(5-Cyano-5,5-dimethyl-pentyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid (source_name) BDBM50138086 (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:BDBM50138086 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50138086 Open - 10.1021/jm0301888 PMID: 14695833
PubChem CID11751299 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C#N)CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046532/BDB046532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046532/BDB046532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046532/BDB046532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046532/BDB046532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046532/BDB046532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50138086 EC50 359 nM Moderate DOI: 10.1021/jm0301888
PMID: 14695833 		1