< Back to small molecule database

Chrysin

E3L000090
Internal ID: BDB000090
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB000090/BDB000090.sdf
Basic Properties
Compound ID
E3L000090
Internal ID
BDB000090
Molecular formula
C15H10O4
Molecular weight
254.241000
Exact mass
254.057909
XLogP
2.8712
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
Ki unknown 7860.00000000 nM
3 activity record(s) imported
InChIKey
RTIXKCRFFJGDFG-UHFFFAOYSA-N
SMILES
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
Aliases
BDBM7461 (preferred) Chrysin (source_name) BDBM7461 (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:BDBM7461 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM7461 Open - 10.7270/Q2930ZFV; 10.7270/Q2WM1K5J PMID: 37077388; 39089002
PubChem CID5281607 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000090/BDB000090.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000090/BDB000090.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000090/BDB000090.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000090/BDB000090.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000090/BDB000090.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM7461 IC50 55310 nM Low DOI: 10.7270/Q2WM1K5J
PMID: 39089002 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM7461 Ki 19850 nM Low DOI: 10.7270/Q2WM1K5J
PMID: 39089002 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM7461 Ki 7860 nM Low DOI: 10.7270/Q2930ZFV
PMID: 37077388 		1