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BDBM50317068

E3L052360
Internal ID: BDB052360
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052360/BDB052360.sdf
Basic Properties
Compound ID
E3L052360
Internal ID
BDB052360
Molecular formula
C22H24O4
Molecular weight
352.430000
Exact mass
352.167459
XLogP
4.2263
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ATVQCPSTHQBYQA-UHFFFAOYSA-N
SMILES
CCC(C)OC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
Aliases
BDBM50317068 (preferred) 2,4-Diphenyl-cyclobutane-1,3-dicarboxylic acid mono-sec-butyl ester (source_name) BDBM50317068 (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:BDBM50317068 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50317068 Open - 10.1016/j.bmcl.2010.03.026 PMID: 20347594
PubChem CID3114052 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)OC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052360/BDB052360.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052360/BDB052360.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052360/BDB052360.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052360/BDB052360.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052360/BDB052360.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50317068 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2010.03.026
PMID: 20347594 		1