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BDBM50000012

E3L043063
Internal ID: BDB043063
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB043063/BDB043063.sdf
Basic Properties
Compound ID
E3L043063
Internal ID
BDB043063
Molecular formula
C31H29N3O5
Molecular weight
523.589000
Exact mass
523.210721
XLogP
6.2431
TPSA
97.0600
HBA / HBD
7 / 2
Rotatable bonds
12
Heavy atoms / rings
39 / 5
Activity summary
Ki unknown 3.70000000 nM
3 activity record(s) imported
InChIKey
DSCSQRAZCPUSAT-UHFFFAOYSA-N
SMILES
CN(CCOc1ccc(CC(Nc2ccccc2Oc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
Aliases
BDBM50000012 (preferred) 3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-phenoxyanilino)propanoic acid (source_name) BDBM50000012 (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:BDBM50000012 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50000012 Open - 10.1021/jm9804127 PMID: 9836620
PubChem CID10577962 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCOc1ccc(CC(Nc2ccccc2Oc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043063/BDB043063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043063/BDB043063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043063/BDB043063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043063/BDB043063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043063/BDB043063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50000012 EC50 107 nM Moderate DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50000012 EC50 468 nM Moderate DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50000012 Ki 3.7 nM Very high DOI: 10.1021/jm9804127
PMID: 9836620 		1