< Back to small molecule database

BDBM50205091

E3L048440
Internal ID: BDB048440
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048440/BDB048440.sdf
Basic Properties
Compound ID
E3L048440
Internal ID
BDB048440
Molecular formula
C27H34N2O4
Molecular weight
450.579000
Exact mass
450.251858
XLogP
5.5943
TPSA
75.8000
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 1800.00000000 nM
1 activity record(s) imported
InChIKey
QAQMSWWMDJCGEW-UHFFFAOYSA-N
SMILES
CCC(CC)CN(CC(=O)O)Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
Aliases
BDBM50205091 (preferred) 2-((4-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)(2-ethylbutyl)amino)acetic acid (source_name) BDBM50205091 (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:BDBM50205091 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50205091 Open - 10.1016/j.bmcl.2007.01.060 PMID: 17292606
PubChem CID44441461 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CC)CN(CC(=O)O)Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048440/BDB048440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048440/BDB048440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048440/BDB048440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048440/BDB048440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048440/BDB048440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50205091 EC50 1800 nM Low DOI: 10.1016/j.bmcl.2007.01.060
PMID: 17292606 		1