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BDBM50097866

E3L045695
Internal ID: BDB045695
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB045695/BDB045695.sdf
Basic Properties
Compound ID
E3L045695
Internal ID
BDB045695
Molecular formula
C15H8BrN3O2
Molecular weight
342.152000
Exact mass
340.979989
XLogP
3.7250
TPSA
78.8700
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
MUVCSDSMBYPVGX-UHFFFAOYSA-N
SMILES
O=C(O)c1nc2cccnc2c2[nH]c3c(Br)cccc3c12
Aliases
BDBM50097866 (preferred) 10-bromo-11H-indolo[3,2-c][1,5]naphthyridine-6-carboxylic acid (source_name) BDBM50097866 (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:BDBM50097866 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50097866 Open - 10.1021/jm501994d PMID: 25730262
PubChem CID122181097 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1nc2cccnc2c2[nH]c3c(Br)cccc3c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045695/BDB045695.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045695/BDB045695.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045695/BDB045695.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045695/BDB045695.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045695/BDB045695.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:BDBM50097866 IC50 >10000 nM Low DOI: 10.1021/jm501994d
PMID: 25730262 		1