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10-Iodo-11h-Indolo[3,2-C]quinoline-6-Carboxylic Acid

E3L045698
Internal ID: BDB045698
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB045698/BDB045698.sdf
Basic Properties
Compound ID
E3L045698
Internal ID
BDB045698
Molecular formula
C16H9IN2O2
Molecular weight
388.164000
Exact mass
387.970876
XLogP
4.1721
TPSA
65.9800
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
SDRAETFVRBBLOB-UHFFFAOYSA-N
SMILES
O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
Aliases
BDBM50097869 (preferred) 10-Iodo-11h-Indolo[3,2-C]quinoline-6-Carboxylic Acid (source_name) BDBM50097869 (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:BDBM50097869 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50097869 Open - 10.1021/jm501994d; 10.7270/Q2X92GJT PMID: 25730262; 36876904
PubChem CID91664021 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045698/BDB045698.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045698/BDB045698.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045698/BDB045698.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045698/BDB045698.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045698/BDB045698.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:BDBM50097869 IC50 >10000 nM Low DOI: 10.1021/jm501994d
PMID: 25730262 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50097869 IC50 >10000 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1