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BDBM50191607

E3L047974
Internal ID: BDB047974
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047974/BDB047974.sdf
Basic Properties
Compound ID
E3L047974
Internal ID
BDB047974
Molecular formula
C23H26O4
Molecular weight
366.457000
Exact mass
366.183109
XLogP
4.4246
TPSA
52.6000
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
27 / 6
Activity summary
EC50 unknown 2500.00000000 nM
1 activity record(s) imported
InChIKey
OEYXOKUIRFJMDG-UHFFFAOYSA-N
SMILES
CCOC(=O)C1=C(C23CC4CC(CC(C4)C2)C3)c2ccc(OC)cc2C1=O
Aliases
BDBM50191607 (preferred) 3-adamantan-1-yl-6-methoxy-1-oxo-1H-indene-2-carboxylic acid ethyl ester (source_name) BDBM50191607 (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:BDBM50191607 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50191607 Open - 10.1021/jm060389m PMID: 16854085
PubChem CID11845117 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1=C(C23CC4CC(CC(C4)C2)C3)c2ccc(OC)cc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047974/BDB047974.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047974/BDB047974.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047974/BDB047974.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047974/BDB047974.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047974/BDB047974.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50191607 EC50 2500 nM Low DOI: 10.1021/jm060389m
PMID: 16854085 		1