< Back to small molecule database

BDBM50138081

E3L046527
Internal ID: BDB046527
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046527/BDB046527.sdf
Basic Properties
Compound ID
E3L046527
Internal ID
BDB046527
Molecular formula
C23H26N2O6
Molecular weight
426.469000
Exact mass
426.179087
XLogP
2.4030
TPSA
105.1700
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
EC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
KKXBKNOVVHCOAM-UHFFFAOYSA-N
SMILES
CNC(=O)CCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
Aliases
BDBM50138081 (preferred) (2-{2-[4-(3-Methylcarbamoyl-propyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid (source_name) BDBM50138081 (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:BDBM50138081 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50138081 Open - 10.1021/jm0301888 PMID: 14695833
PubChem CID11418889 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)CCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046527/BDB046527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046527/BDB046527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046527/BDB046527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046527/BDB046527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046527/BDB046527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50138081 EC50 >5000 nM Low DOI: 10.1021/jm0301888
PMID: 14695833 		1