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BDBM50138057

E3L046503
Internal ID: BDB046503
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046503/BDB046503.sdf
Basic Properties
Compound ID
E3L046503
Internal ID
BDB046503
Molecular formula
C23H27NO6
Molecular weight
413.470000
Exact mass
413.183838
XLogP
3.0394
TPSA
96.3000
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
KVGZQXFPZKQSAP-UHFFFAOYSA-N
SMILES
O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCCCCO)C1=O
Aliases
BDBM50138057 (preferred) (2-{2-[4-(5-Hydroxy-pentyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid (source_name) BDBM50138057 (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:BDBM50138057 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50138057 Open - 10.1021/jm0301888 PMID: 14695833
PubChem CID11452684 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCCCCO)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046503/BDB046503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046503/BDB046503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046503/BDB046503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046503/BDB046503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046503/BDB046503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50138057 EC50 1000 nM Moderate DOI: 10.1021/jm0301888
PMID: 14695833 		1