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BDBM50172243

E3L047382
Internal ID: BDB047382
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB047382/BDB047382.sdf
Basic Properties
Compound ID
E3L047382
Internal ID
BDB047382
Molecular formula
C21H25N9O
Molecular weight
419.493000
Exact mass
419.218206
XLogP
2.2722
TPSA
136.4000
HBA / HBD
8 / 4
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
FBMJGDCKBKUMJF-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN
Aliases
BDBM50172243 (preferred) Acetamide, N-[2-[(2-aminoethyl)methylamino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]- (source_name) BDBM50172243 (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:BDBM50172243 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50172243 Open - 10.1021/acsmedchemlett.5b00452 PMID: 26985319
PubChem CID56946894 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047382/BDB047382.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047382/BDB047382.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047382/BDB047382.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047382/BDB047382.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047382/BDB047382.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:BDBM50172243 IC50 40 nM High DOI: 10.1021/acsmedchemlett.5b00452
PMID: 26985319 		1