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BDBM50581239

E3L061390
Internal ID: BDB061390
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB061390/BDB061390.sdf
Basic Properties
Compound ID
E3L061390
Internal ID
BDB061390
Molecular formula
C17H16N6S
Molecular weight
336.424000
Exact mass
336.115716
XLogP
3.5841
TPSA
92.5100
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
KJCRALOGJOLXCU-UHFFFAOYSA-N
SMILES
Cc1nc(NCc2cccs2)c2c(-c3ccnc(N)c3)c[nH]c2n1
Aliases
BDBM50581239 (preferred) 5-(2-amino-4-pyridinyl)-2-methyl-N-(thiophen-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (source_name) BDBM50581239 (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:BDBM50581239 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50581239 Open - 10.1021/acs.jmedchem.1c00024 PMID: 34143631
PubChem CID166629551 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(NCc2cccs2)c2c(-c3ccnc(N)c3)c[nH]c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061390/BDB061390.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061390/BDB061390.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061390/BDB061390.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061390/BDB061390.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061390/BDB061390.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:BDBM50581239 IC50 14 nM High DOI: 10.1021/acs.jmedchem.1c00024
PMID: 34143631 		1