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BDBM50097856

E3L045689
Internal ID: BDB045689
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB045689/BDB045689.sdf
Basic Properties
Compound ID
E3L045689
Internal ID
BDB045689
Molecular formula
C17H11IN2O3
Molecular weight
418.190000
Exact mass
417.981440
XLogP
4.1807
TPSA
75.2100
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NNSGCMOBDRALMM-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(I)c3[nH]c21
Aliases
BDBM50097856 (preferred) 10-iodo-3-methoxy-11H-indolo[3,2-c]quinoline-6-carboxylic acid (source_name) BDBM50097856 (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:BDBM50097856 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50097856 Open - 10.1021/jm501994d PMID: 25730262
PubChem CID122181019 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(I)c3[nH]c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045689/BDB045689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045689/BDB045689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045689/BDB045689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045689/BDB045689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045689/BDB045689.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:BDBM50097856 IC50 >10000 nM Low DOI: 10.1021/jm501994d
PMID: 25730262 		1