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BDBM50581237

E3L061388
Internal ID: BDB061388
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB061388/BDB061388.sdf
Basic Properties
Compound ID
E3L061388
Internal ID
BDB061388
Molecular formula
C19H17N5O
Molecular weight
331.379000
Exact mass
331.143310
XLogP
3.4895
TPSA
89.7100
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 400.00000000 nM
1 activity record(s) imported
InChIKey
MLAPBLMPGXKRBF-UHFFFAOYSA-N
SMILES
Cc1nc(OCc2ccccc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
Aliases
BDBM50581237 (preferred) 4-(2-methyl-4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyridin-2-amine (source_name) BDBM50581237 (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:BDBM50581237 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50581237 Open - 10.1021/acs.jmedchem.1c00024 PMID: 34143631
PubChem CID166627623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(OCc2ccccc2)c2c(-c3ccnc(N)c3)c[nH]c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061388/BDB061388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061388/BDB061388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061388/BDB061388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061388/BDB061388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061388/BDB061388.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:BDBM50581237 IC50 400 nM Moderate DOI: 10.1021/acs.jmedchem.1c00024
PMID: 34143631 		1