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7-hydroxy-3-(3-methoxyphenyl)-4H-chromen-4-one

E3L051446
Internal ID: BDB051446
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051446/BDB051446.sdf
Basic Properties
Compound ID
E3L051446
Internal ID
BDB051446
Molecular formula
C16H12O4
Molecular weight
268.268000
Exact mass
268.073559
XLogP
3.1742
TPSA
59.6700
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
EC50 unknown 22290.00000000 nM
4 activity record(s) imported
InChIKey
SVIVXHGAPCFWCS-UHFFFAOYSA-N
SMILES
COc1cccc(-c2coc3cc(O)ccc3c2=O)c1
Aliases
BDBM50299416 (preferred) 7-hydroxy-3-(3-methoxyphenyl)-4H-chromen-4-one (source_name) BDBM50299416 (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:BDBM50299416 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50299416 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299416 Open - 10.1021/jm900964r; 10.1016/j.bmc.2012.11.040 PMID: 19807106; 23265844
PubChem CID5715241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2coc3cc(O)ccc3c2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051446/BDB051446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051446/BDB051446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051446/BDB051446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051446/BDB051446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051446/BDB051446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299416 EC50 33130 nM Low DOI: 10.1016/j.bmc.2012.11.040
PMID: 23265844 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299416 EC50 23100 nM Low DOI: 10.1021/jm900964r
PMID: 19807106 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50299416 EC50 22290 nM Low DOI: 10.1021/jm900964r
PMID: 19807106 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50299416 EC50 22290 nM Low DOI: 10.1016/j.bmc.2012.11.040
PMID: 23265844 		1