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BDBM50594796

E3L062215
Internal ID: BDB062215
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062215/BDB062215.sdf
Basic Properties
Compound ID
E3L062215
Internal ID
BDB062215
Molecular formula
C22H23N5O3
Molecular weight
405.458000
Exact mass
405.180090
XLogP
2.1059
TPSA
78.4300
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 50.00000000 nM
2 activity record(s) imported
InChIKey
JKXDWZBWZQHPCO-PDGQHHTCSA-N
SMILES
CN1CCN(c2ccc(NC3=N/C(=C\c4ccc5c(c4)OCO5)C(=O)N3)cc2)CC1
Aliases
BDBM50594796 (preferred) (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-methylpiperazin-1-yl)anilino]-1H-imidazol-5-one (source_name) BDBM50594796 (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:BDBM50594796 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594796 Open - 10.7270/Q2FN1B7V; 10.1021/acs.jmedchem.3c00884 PMID: 34928152; 37487467
PubChem CID168271301 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(NC3=N/C(=C\c4ccc5c(c4)OCO5)C(=O)N3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062215/BDB062215.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062215/BDB062215.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062215/BDB062215.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062215/BDB062215.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062215/BDB062215.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:BDBM50594796 IC50 50 nM High DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50594796 IC50 50 nM High DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1