< Back to small molecule database

BDBM50594766

E3L062185
Internal ID: BDB062185
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062185/BDB062185.sdf
Basic Properties
Compound ID
E3L062185
Internal ID
BDB062185
Molecular formula
C19H17N3O2
Molecular weight
319.364000
Exact mass
319.132077
XLogP
2.9504
TPSA
62.7200
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
JDNVNTCGESXSFD-VBKFSLOCSA-N
SMILES
O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)CCCO2
Aliases
BDBM50594766 (preferred) (4Z)-2-anilino-4-(3,4-dihydro-2H-chromen-6-ylmethylidene)-1H-imidazol-5-one (source_name) BDBM50594766 (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:BDBM50594766 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594766 Open - 10.7270/Q2FN1B7V PMID: 34928152
PubChem CID168296304 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)CCCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062185/BDB062185.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062185/BDB062185.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062185/BDB062185.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062185/BDB062185.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062185/BDB062185.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:BDBM50594766 IC50 120 nM Moderate DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1