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BDBM50581211

E3L061378
Internal ID: BDB061378
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB061378/BDB061378.sdf
Basic Properties
Compound ID
E3L061378
Internal ID
BDB061378
Molecular formula
C19H16F2N6
Molecular weight
366.375000
Exact mass
366.140451
XLogP
3.8008
TPSA
92.5100
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 80.00000000 nM
2 activity record(s) imported
InChIKey
KYOPCGIPHGGWMV-UHFFFAOYSA-N
SMILES
Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1
Aliases
BDBM50581211 (preferred) 5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine (source_name) BDBM50581211 (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:BDBM50581211 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50581211 Open - 10.1021/acs.jmedchem.1c00024 PMID: 34143631
PubChem CID135283800 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)c3)c[nH]c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061378/BDB061378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061378/BDB061378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061378/BDB061378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061378/BDB061378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061378/BDB061378.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:BDBM50581211 IC50 80 nM High DOI: 10.1021/acs.jmedchem.1c00024
PMID: 34143631 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50581211 IC50 250 nM Moderate DOI: 10.1021/acs.jmedchem.1c00024
PMID: 34143631 		1