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BDBM50021616

E3L044086
Internal ID: BDB044086
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB044086/BDB044086.sdf
Basic Properties
Compound ID
E3L044086
Internal ID
BDB044086
Molecular formula
C19H17NO5
Molecular weight
339.347000
Exact mass
339.110673
XLogP
3.2853
TPSA
91.7800
HBA / HBD
5 / 3
Rotatable bonds
1
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
COUZVMMRGYONAQ-UHFFFAOYSA-N
SMILES
COc1c(O)ccc2c(=O)c3c(O)cc4c(c3[nH]c12)C=CC(C)(C)O4
Aliases
BDBM50021616 (preferred) 6,10-dihydroxy-11-methoxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one (source_name) BDBM50021616 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50021616 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50021616 Open - 10.1021/np400856h PMID: 24798019
PubChem CID86765296 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(O)ccc2c(=O)c3c(O)cc4c(c3[nH]c12)C=CC(C)(C)O4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044086/BDB044086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044086/BDB044086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044086/BDB044086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044086/BDB044086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044086/BDB044086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50021616 IC50 1700 nM Low DOI: 10.1021/np400856h
PMID: 24798019 		1