< Back to small molecule database

BDBM50581236

E3L061387
Internal ID: BDB061387
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB061387/BDB061387.sdf
Basic Properties
Compound ID
E3L061387
Internal ID
BDB061387
Molecular formula
C16H14N6OS
Molecular weight
338.396000
Exact mass
338.094980
XLogP
2.9460
TPSA
102.6000
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
UBGUCDLLEIGHHP-UHFFFAOYSA-N
SMILES
Cc1nc(OCc2cncs2)c2c(-c3ccnc(N)c3)c[nH]c2n1
Aliases
BDBM50581236 (preferred) 4-[2-methyl-4-(1,3-thiazol-5-ylmethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine (source_name) BDBM50581236 (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:BDBM50581236 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50581236 Open - 10.1021/acs.jmedchem.1c00024 PMID: 34143631
PubChem CID166634371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(OCc2cncs2)c2c(-c3ccnc(N)c3)c[nH]c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061387/BDB061387.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061387/BDB061387.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061387/BDB061387.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061387/BDB061387.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061387/BDB061387.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:BDBM50581236 IC50 2 nM Very high DOI: 10.1021/acs.jmedchem.1c00024
PMID: 34143631 		1