< Back to small molecule database

BDBM50581241

E3L061392
Internal ID: BDB061392
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB061392/BDB061392.sdf
Basic Properties
Compound ID
E3L061392
Internal ID
BDB061392
Molecular formula
C17H16N6O
Molecular weight
320.356000
Exact mass
320.138559
XLogP
3.1156
TPSA
105.6500
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 210.00000000 nM
1 activity record(s) imported
InChIKey
FWFWXUJORMCFKY-UHFFFAOYSA-N
SMILES
Cc1nc(NCc2ccoc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
Aliases
BDBM50581241 (preferred) 5-(2-amino-4-pyridinyl)-N-(furan-3-ylmethyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (source_name) BDBM50581241 (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:BDBM50581241 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50581241 Open - 10.1021/acs.jmedchem.1c00024 PMID: 34143631
PubChem CID166634739 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(NCc2ccoc2)c2c(-c3ccnc(N)c3)c[nH]c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061392/BDB061392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061392/BDB061392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061392/BDB061392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061392/BDB061392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061392/BDB061392.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:BDBM50581241 IC50 210 nM Moderate DOI: 10.1021/acs.jmedchem.1c00024
PMID: 34143631 		1