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N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide

E3L061983
Internal ID: BDB061983
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061983/BDB061983.sdf
Basic Properties
Compound ID
E3L061983
Internal ID
BDB061983
Molecular formula
C18H16N2O2
Molecular weight
292.338000
Exact mass
292.121178
XLogP
4.1817
TPSA
55.1300
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 5750.00000000 nM
2 activity record(s) imported
InChIKey
GSTPIFZMGCWPML-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc2oc(-c3ccc(CC)cc3)nc2c1
Aliases
BDBM50591477 (preferred) N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide (source_name) BDBM50591477 (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:BDBM50591477 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591477 Open - 10.7270/Q2W099XX PMID: 36270630
PubChem CID168271783 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc2oc(-c3ccc(CC)cc3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061983/BDB061983.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061983/BDB061983.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061983/BDB061983.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061983/BDB061983.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061983/BDB061983.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591477 IC50 5750 nM Low DOI: 10.7270/Q2W099XX
PMID: 36270630 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591477 EC50 >50000 nM Low DOI: 10.7270/Q2W099XX
PMID: 36270630 		1