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BDBM50097860

E3L045692
Internal ID: BDB045692
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB045692/BDB045692.sdf
Basic Properties
Compound ID
E3L045692
Internal ID
BDB045692
Molecular formula
C16H8ClIN2O2
Molecular weight
422.609000
Exact mass
421.931903
XLogP
4.8255
TPSA
65.9800
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
WGBRJADREQKUMW-UHFFFAOYSA-N
SMILES
O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(Cl)cccc3c12
Aliases
BDBM50097860 (preferred) 10-Chloro-2-Iodo-11h-Indolo[3,2-C]quinoline-6-Carboxylic Acid (source_name) BDBM50097860 (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:BDBM50097860 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50097860 Open - 10.1021/jm501994d PMID: 25730262
PubChem CID91664022 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(Cl)cccc3c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045692/BDB045692.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045692/BDB045692.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045692/BDB045692.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045692/BDB045692.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045692/BDB045692.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:BDBM50097860 IC50 220 nM Moderate DOI: 10.1021/jm501994d
PMID: 25730262 		1