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BDBM50317066

E3L052358
Internal ID: BDB052358
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052358/BDB052358.sdf
Basic Properties
Compound ID
E3L052358
Internal ID
BDB052358
Molecular formula
C24H28O4
Molecular weight
380.484000
Exact mass
380.198759
XLogP
5.0081
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 3600.00000000 nM
1 activity record(s) imported
InChIKey
JBSLSZWLFYDHGN-UHFFFAOYSA-N
SMILES
CCCCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
Aliases
BDBM50317066 (preferred) 3-(Hexyloxycarbonyl)-2,4-diphenylcyclobutanecarboxylic acid (source_name) BDBM50317066 (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:BDBM50317066 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50317066 Open - 10.1016/j.bmcl.2010.03.026 PMID: 20347594
PubChem CID3114054 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052358/BDB052358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052358/BDB052358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052358/BDB052358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052358/BDB052358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052358/BDB052358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50317066 EC50 3600 nM Low DOI: 10.1016/j.bmcl.2010.03.026
PMID: 20347594 		1