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BDBM50613084

E3L063145
Internal ID: BDB063145
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063145/BDB063145.sdf
Basic Properties
Compound ID
E3L063145
Internal ID
BDB063145
Molecular formula
C18H17NO4
Molecular weight
311.337000
Exact mass
311.115758
XLogP
2.3133
TPSA
56.7900
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
CGRDYMCBGXJNLR-UHFFFAOYSA-N
SMILES
COC1=CC2C(=O)NC3=Cc4ccc(OC)cc4C(=C1OC)C32
Aliases
BDBM50613084 (preferred) 4,14,15-Trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,8,13-hexaen-11-one (source_name) BDBM50613084 (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:BDBM50613084 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613084 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID171358519 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1=CC2C(=O)NC3=Cc4ccc(OC)cc4C(=C1OC)C32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063145/BDB063145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063145/BDB063145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063145/BDB063145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063145/BDB063145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063145/BDB063145.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:BDBM50613084 IC50 27 nM High DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1