< Back to small molecule database

BDBM50613092

E3L063153
Internal ID: BDB063153
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063153/BDB063153.sdf
Basic Properties
Compound ID
E3L063153
Internal ID
BDB063153
Molecular formula
C17H13N5OS
Molecular weight
335.392000
Exact mass
335.084081
XLogP
4.0153
TPSA
82.7000
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 439.00000000 nM
1 activity record(s) imported
InChIKey
CYVGSDYVNUNREA-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc2[nH]ncc2c1)c1csc(Nc2ccccc2)n1
Aliases
BDBM50613092 (preferred) 2-anilino-N-(1H-indazol-5-yl)-1,3-thiazole-4-carboxamide (source_name) BDBM50613092 (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:BDBM50613092 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613092 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID155927403 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc2[nH]ncc2c1)c1csc(Nc2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063153/BDB063153.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063153/BDB063153.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063153/BDB063153.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063153/BDB063153.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063153/BDB063153.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:BDBM50613092 IC50 439 nM Moderate DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1