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DYRK2 inhibitor C17

E3L063152
Internal ID: BDB063152
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063152/BDB063152.sdf
Basic Properties
Compound ID
E3L063152
Internal ID
BDB063152
Molecular formula
C21H24N2O3S
Molecular weight
384.501000
Exact mass
384.150764
XLogP
3.5991
TPSA
63.6100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
PBGPFWACZLCJFH-ZDUSSCGKSA-N
SMILES
COc1ccc2nc3c(CO)cc(OC)cc3c(SC[C@H]3CCNC3)c2c1
Aliases
BDBM50613091 (preferred) DYRK2 inhibitor C17 (source_name) BDBM50613091 (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:BDBM50613091 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613091 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID157049314 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2nc3c(CO)cc(OC)cc3c(SC[C@H]3CCNC3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063152/BDB063152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063152/BDB063152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063152/BDB063152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063152/BDB063152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063152/BDB063152.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:BDBM50613091 IC50 40 nM High DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1