< Back to small molecule database

BDBM50097859

E3L045691
Internal ID: BDB045691
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB045691/BDB045691.sdf
Basic Properties
Compound ID
E3L045691
Internal ID
BDB045691
Molecular formula
C16H8FIN2O2
Molecular weight
406.154000
Exact mass
405.961454
XLogP
4.3112
TPSA
65.9800
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
REHULOMJRMEOTO-UHFFFAOYSA-N
SMILES
O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(F)cccc3c12
Aliases
BDBM50097859 (preferred) 10-fluoro-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid (source_name) BDBM50097859 (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:BDBM50097859 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50097859 Open - 10.1021/jm501994d PMID: 25730262
PubChem CID122181022 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(F)cccc3c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045691/BDB045691.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045691/BDB045691.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045691/BDB045691.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045691/BDB045691.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045691/BDB045691.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:BDBM50097859 IC50 >10000 nM Low DOI: 10.1021/jm501994d
PMID: 25730262 		1