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Scutellarein

E3L000672
Internal ID: BDB000672
Activity data available Local docking-ready structure
Dock with O96028 Dock with Q03164
Structure
/e3_file/ligand_db/generated/BDB000672/BDB000672.sdf
Basic Properties
Compound ID
E3L000672
Internal ID
BDB000672
Molecular formula
C15H10O6
Molecular weight
286.239000
Exact mass
286.047738
XLogP
2.2824
TPSA
111.1300
HBA / HBD
6 / 4
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 2650.00000000 nM
2 activity record(s) imported
InChIKey
JVXZRQGOGOXCEC-UHFFFAOYSA-N
SMILES
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12
Aliases
BDBM23411 (preferred) Scutellarein (source_name) BDBM23411 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O96028 NSD2;KIAA1090;MMSET;TRX5;WHSC1
Histone-lysine N-methyltransferase NSD2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM23411 medium
; target=Histone-lysine N-methyltransferase NSD2
Q03164 KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1
Histone-lysine N-methyltransferase 2A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM23411 medium
; target=Histone-lysine N-methyltransferase 2A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23411 Open - 10.1016/j.bmc.2020.115372 PMID: 32088124
PubChem CID5281697 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000672/BDB000672.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000672/BDB000672.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000672/BDB000672.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000672/BDB000672.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000672/BDB000672.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase 2A
Q03164
E3 ligase component 		BindingDB:BDBM23411 IC50 2920 nM Low DOI: 10.1016/j.bmc.2020.115372
PMID: 32088124 		1
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM23411 IC50 2650 nM Low DOI: 10.1016/j.bmc.2020.115372
PMID: 32088124 		1