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BDBM50581213

E3L061380
Internal ID: BDB061380
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB061380/BDB061380.sdf
Basic Properties
Compound ID
E3L061380
Internal ID
BDB061380
Molecular formula
C18H16FN7
Molecular weight
349.373000
Exact mass
349.145122
XLogP
3.0567
TPSA
105.4000
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
MGEGGAFJSKMJJD-UHFFFAOYSA-N
SMILES
Cc1nc(NCc2ncccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1
Aliases
BDBM50581213 (preferred) 5-(2-amino-4-pyridinyl)-N-[(3-fluoro-2-pyridinyl)methyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (source_name) BDBM50581213 (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:BDBM50581213 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50581213 Open - 10.1021/acs.jmedchem.1c00024 PMID: 34143631
PubChem CID135283790 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(NCc2ncccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061380/BDB061380.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061380/BDB061380.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061380/BDB061380.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061380/BDB061380.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061380/BDB061380.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:BDBM50581213 IC50 20 nM High DOI: 10.1021/acs.jmedchem.1c00024
PMID: 34143631 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50581213 IC50 30 nM High DOI: 10.1021/acs.jmedchem.1c00024
PMID: 34143631 		1