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BDBM50342916

E3L053238
Internal ID: BDB053238
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB053238/BDB053238.sdf
Basic Properties
Compound ID
E3L053238
Internal ID
BDB053238
Molecular formula
C21H18N4O2S
Molecular weight
390.468000
Exact mass
390.115047
XLogP
4.4268
TPSA
60.3700
HBA / HBD
7 / 0
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
Kd unknown 480.00000000 nM
1 activity record(s) imported
InChIKey
PMDAVRLCSZSLRH-UHFFFAOYSA-N
SMILES
Cc1nc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cs1
Aliases
BDBM50342916 (preferred) 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-4-thiazolyl)methyl]-4-quinazolinamine (source_name) BDBM50342916 (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:BDBM50342916 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50342916 Open - 10.1016/j.bmcl.2011.02.114 PMID: 21450467
PubChem CID44223970 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053238/BDB053238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053238/BDB053238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053238/BDB053238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053238/BDB053238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053238/BDB053238.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:BDBM50342916 Kd 480 nM Moderate DOI: 10.1016/j.bmcl.2011.02.114
PMID: 21450467 		1