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BDBM50557797

E3L060557
Internal ID: BDB060557
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060557/BDB060557.sdf
Basic Properties
Compound ID
E3L060557
Internal ID
BDB060557
Molecular formula
C18H19ClO3
Molecular weight
318.800000
Exact mass
318.102272
XLogP
5.3380
TPSA
46.5300
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 2
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
WZJWUJYTVZDYAZ-UHFFFAOYSA-N
SMILES
CC(=O)c1ccc(Oc2ccc(O)c(C(C)(C)C)c2)c(Cl)c1
Aliases
BDBM50557797 (preferred) 1-[4-(3-Tert-butyl-4-hydroxyphenoxy)-3-chlorophenyl]ethanone (source_name) BDBM50557797 (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:BDBM50557797 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50557797 Open - 10.1021/acsmedchemlett.1c00100 PMID: 34055231
PubChem CID162675657 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccc(Oc2ccc(O)c(C(C)(C)C)c2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060557/BDB060557.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060557/BDB060557.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060557/BDB060557.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060557/BDB060557.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060557/BDB060557.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50557797 EC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.1c00100
PMID: 34055231 		1