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BDBM50138095

E3L046541
Internal ID: BDB046541
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046541/BDB046541.sdf
Basic Properties
Compound ID
E3L046541
Internal ID
BDB046541
Molecular formula
C25H31NO6
Molecular weight
441.524000
Exact mass
441.215138
XLogP
3.8196
TPSA
96.3000
HBA / HBD
5 / 2
Rotatable bonds
13
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 149.00000000 nM
1 activity record(s) imported
InChIKey
UPYPBDPTACIYLQ-UHFFFAOYSA-N
SMILES
O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCCCCCCO)C1=O
Aliases
BDBM50138095 (preferred) (2-{2-[4-(7-Hydroxy-heptyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid (source_name) BDBM50138095 (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:BDBM50138095 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50138095 Open - 10.1021/jm0301888 PMID: 14695833
PubChem CID11419333 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CCCCCCCO)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046541/BDB046541.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046541/BDB046541.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046541/BDB046541.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046541/BDB046541.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046541/BDB046541.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50138095 EC50 149 nM Moderate DOI: 10.1021/jm0301888
PMID: 14695833 		1