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BDBM190462

E3L007906
Internal ID: BDB007906
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007906/BDB007906.sdf
Basic Properties
Compound ID
E3L007906
Internal ID
BDB007906
Molecular formula
C24H25NO6
Molecular weight
423.465000
Exact mass
423.168188
XLogP
4.1387
TPSA
98.8600
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
GKMACXXUYRLPAO-UHFFFAOYSA-N
SMILES
CCOC(Cc1ccc(OC(=O)Cc2nc(-c3ccccc3)oc2C)c(C)c1)C(=O)O
Aliases
BDBM190462 (preferred) 2-Ethoxy-3-{3-methyl-4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-acetoxy]-phenyl}-propionic acid (source_name) BDBM190462 (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:BDBM190462 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM190462 Open - 10.7270/Q22N5120
PubChem CID58119464 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(C)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007906/BDB007906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007906/BDB007906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007906/BDB007906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007906/BDB007906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007906/BDB007906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM190462 EC50 43 nM High DOI: 10.7270/Q22N5120 1