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BDBM50236536

E3L049289
Internal ID: BDB049289
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB049289/BDB049289.sdf
Basic Properties
Compound ID
E3L049289
Internal ID
BDB049289
Molecular formula
C20H14N6O
Molecular weight
354.373000
Exact mass
354.122909
XLogP
3.7826
TPSA
103.3700
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 416.00000000 nM
1 activity record(s) imported
InChIKey
QZIYOWZOZNSBGJ-UHFFFAOYSA-N
SMILES
Oc1ccc(-c2cnc3[nH]cc(-c4ccc(-c5nnn[nH]5)cc4)c3c2)cc1
Aliases
BDBM50236536 (preferred) 4-[3-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenol (source_name) BDBM50236536 (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:BDBM50236536 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50236536 Open - 10.1021/acs.jmedchem.6b01840 PMID: 28206758
PubChem CID137657691 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccc(-c2cnc3[nH]cc(-c4ccc(-c5nnn[nH]5)cc4)c3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049289/BDB049289.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049289/BDB049289.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049289/BDB049289.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049289/BDB049289.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049289/BDB049289.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:BDBM50236536 IC50 416 nM Moderate DOI: 10.1021/acs.jmedchem.6b01840
PMID: 28206758 		1