< Back to small molecule database

BDBM104065

E3L004407
Internal ID: BDB004407
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB004407/BDB004407.sdf
Basic Properties
Compound ID
E3L004407
Internal ID
BDB004407
Molecular formula
C14H12ClN5O2S
Molecular weight
349.803000
Exact mass
349.040023
XLogP
1.7281
TPSA
106.6600
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 1800.00000000 nM
1 activity record(s) imported
InChIKey
NASYEGAVCTZSDO-UHFFFAOYSA-N
SMILES
CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O
Aliases
BDBM104065 (preferred) 2-((1-(3-Chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)propanamide (source_name) BDBM104065 (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:BDBM104065 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM104065 Open - 10.1021/cb400407c PMID: 24070067
PubChem CID135398509 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004407/BDB004407.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004407/BDB004407.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004407/BDB004407.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004407/BDB004407.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004407/BDB004407.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:BDBM104065 IC50 1800 nM Low DOI: 10.1021/cb400407c
PMID: 24070067 		1