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BDBM190460

E3L007904
Internal ID: BDB007904
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007904/BDB007904.sdf
Basic Properties
Compound ID
E3L007904
Internal ID
BDB007904
Molecular formula
C30H29NO6
Molecular weight
499.563000
Exact mass
499.199488
XLogP
5.4211
TPSA
98.8600
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 53.00000000 nM
1 activity record(s) imported
InChIKey
FORTZSIXCSOYLA-UHFFFAOYSA-N
SMILES
CCOC(Cc1ccc(OC(=O)Cc2nc(-c3ccccc3)oc2C)c(Cc2ccccc2)c1)C(=O)O
Aliases
BDBM190460 (preferred) 3-{3-Benzyl-4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-acetoxy]-phenyl}-2-ethoxy-propionic acid (source_name) BDBM190460 (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:BDBM190460 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM190460 Open - 10.7270/Q22N5120
PubChem CID58119460 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(Cc1ccc(OC(=O)Cc2nc(-c3ccccc3)oc2C)c(Cc2ccccc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007904/BDB007904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007904/BDB007904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007904/BDB007904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007904/BDB007904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007904/BDB007904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM190460 EC50 53 nM High DOI: 10.7270/Q22N5120 1