< Back to small molecule database

BDBM50627491

E3L063946
Internal ID: BDB063946
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063946/BDB063946.sdf
Basic Properties
Compound ID
E3L063946
Internal ID
BDB063946
Molecular formula
C23H24N4O3S
Molecular weight
436.537000
Exact mass
436.156912
XLogP
3.3671
TPSA
92.6800
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 7
Activity summary
IC50 unknown 145.00000000 nM
1 activity record(s) imported
InChIKey
UGYUFJPHSWYELP-DVZOWYKESA-N
SMILES
CC(=O)OC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
Aliases
BDBM50627491 (preferred) [3-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-1-adamantyl] acetate (source_name) BDBM50627491 (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:BDBM50627491 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627491 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID166523479 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)OC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063946/BDB063946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063946/BDB063946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063946/BDB063946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063946/BDB063946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063946/BDB063946.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:BDBM50627491 IC50 145 nM Moderate DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1