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BDBM50581214

E3L061381
Internal ID: BDB061381
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB061381/BDB061381.sdf
Basic Properties
Compound ID
E3L061381
Internal ID
BDB061381
Molecular formula
C19H15N5O2
Molecular weight
345.362000
Exact mass
345.122575
XLogP
3.3062
TPSA
98.9400
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 1800.00000000 nM
2 activity record(s) imported
InChIKey
CEFPPDKMUCDGCU-UHFFFAOYSA-N
SMILES
Cc1nc(-c2ccc3c(c2)OCO3)c2c(-c3ccnc(N)c3)c[nH]c2n1
Aliases
BDBM50581214 (preferred) 4-[4-(1,3-benzodioxol-5-yl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine (source_name) BDBM50581214 (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:BDBM50581214 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50581214 Open - 10.1021/acs.jmedchem.1c00024 PMID: 34143631
PubChem CID166628955 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2ccc3c(c2)OCO3)c2c(-c3ccnc(N)c3)c[nH]c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061381/BDB061381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061381/BDB061381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061381/BDB061381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061381/BDB061381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061381/BDB061381.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:BDBM50581214 IC50 1800 nM Low DOI: 10.1021/acs.jmedchem.1c00024
PMID: 34143631 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50581214 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.1c00024
PMID: 34143631 		1