< Back to small molecule database

BDBM50631427

E3L064297
Internal ID: BDB064297
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064297/BDB064297.sdf
Basic Properties
Compound ID
E3L064297
Internal ID
BDB064297
Molecular formula
C23H30N4O2S
Molecular weight
426.586000
Exact mass
426.208947
XLogP
4.4287
TPSA
66.8200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 774.00000000 nM
1 activity record(s) imported
InChIKey
BHDRCBRVTBITOC-LELXDKESSA-N
SMILES
COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CCCC1
Aliases
BDBM50631427 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-3-cyclopentyl-2-[(2R)-1-methoxy-4-methylpentan-2-yl]iminoimidazolidin-4-one (source_name) BDBM50631427 (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:BDBM50631427 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631427 Open - 10.1021/acs.jmedchem.3c01888 PMID: 38051674
PubChem CID168239322 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064297/BDB064297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064297/BDB064297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064297/BDB064297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064297/BDB064297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064297/BDB064297.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:BDBM50631427 IC50 774 nM Moderate DOI: 10.1021/acs.jmedchem.3c01888
PMID: 38051674 		1