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BDBM50594795

E3L062214
Internal ID: BDB062214
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062214/BDB062214.sdf
Basic Properties
Compound ID
E3L062214
Internal ID
BDB062214
Molecular formula
C21H23N5O3
Molecular weight
393.447000
Exact mass
393.180090
XLogP
1.7492
TPSA
98.2200
HBA / HBD
7 / 4
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 2100.00000000 nM
1 activity record(s) imported
InChIKey
JMMKVTXEDIDGGS-ATVHPVEESA-N
SMILES
COc1cc(/C=C2\N=C(Nc3ccc(N4CCNCC4)cc3)NC2=O)ccc1O
Aliases
BDBM50594795 (preferred) (4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-piperazin-1-ylanilino)-1H-imidazol-5-one (source_name) BDBM50594795 (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:BDBM50594795 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594795 Open - 10.7270/Q2FN1B7V PMID: 34928152
PubChem CID168297823 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(/C=C2\N=C(Nc3ccc(N4CCNCC4)cc3)NC2=O)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062214/BDB062214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062214/BDB062214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062214/BDB062214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062214/BDB062214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062214/BDB062214.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:BDBM50594795 IC50 2100 nM Low DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1