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2-Heptyl-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

E3L045765
Internal ID: BDB045765
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045765/BDB045765.sdf
Basic Properties
Compound ID
E3L045765
Internal ID
BDB045765
Molecular formula
C22H24O4
Molecular weight
352.430000
Exact mass
352.167459
XLogP
5.3841
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
KKJUVZPJQAOMAK-UHFFFAOYSA-N
SMILES
CCCCCCCc1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1
Aliases
BDBM50102650 (preferred) 2-Heptyl-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one (source_name) BDBM50102650 (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:BDBM50102650 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50102650 Open - 10.1016/j.bmc.2014.08.037 PMID: 25262940
PubChem CID118722565 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCc1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045765/BDB045765.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045765/BDB045765.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045765/BDB045765.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045765/BDB045765.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045765/BDB045765.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50102650 IC50 5000 nM Low DOI: 10.1016/j.bmc.2014.08.037
PMID: 25262940 		1