< Back to small molecule database

BDBM50426310

E3L055634
Internal ID: BDB055634
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB055634/BDB055634.sdf
Basic Properties
Compound ID
E3L055634
Internal ID
BDB055634
Molecular formula
C18H12N2O4
Molecular weight
320.304000
Exact mass
320.079707
XLogP
2.4448
TPSA
84.5000
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
GXMHPKLQRZFIBA-PFONDFGASA-N
SMILES
COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3ccccc31)N2
Aliases
BDBM50426310 (preferred) BDBM50426310 (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:BDBM50426310 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426310 Open - 10.1021/ml300207a PMID: 23336033
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3ccccc31)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055634/BDB055634.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055634/BDB055634.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055634/BDB055634.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055634/BDB055634.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055634/BDB055634.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:BDBM50426310 IC50 >10000 nM Low DOI: 10.1021/ml300207a
PMID: 23336033 		1