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(2''Z)-7-bromo-1-methylindirubin

E3L047967
Internal ID: BDB047967
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB047967/BDB047967.sdf
Basic Properties
Compound ID
E3L047967
Internal ID
BDB047967
Molecular formula
C17H11BrN2O2
Molecular weight
355.191000
Exact mass
354.000390
XLogP
3.9635
TPSA
54.5900
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
JIMBVEMVHPOOIA-UHFFFAOYSA-N
SMILES
Cn1c(O)c(C2=Nc3ccccc3C2=O)c2cccc(Br)c21
Aliases
BDBM50191442 (preferred) (2''Z)-7-bromo-1-methylindirubin (source_name) BDBM50191442 (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:BDBM50191442 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50191442 Open - 10.1021/ml300207a PMID: 23336033
PubChem CID135423788 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(O)c(C2=Nc3ccccc3C2=O)c2cccc(Br)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047967/BDB047967.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047967/BDB047967.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047967/BDB047967.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047967/BDB047967.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047967/BDB047967.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:BDBM50191442 IC50 >10000 nM Low DOI: 10.1021/ml300207a
PMID: 23336033 		1