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Preclathridine A

E3L062227
Internal ID: BDB062227
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062227/BDB062227.sdf
Basic Properties
Compound ID
E3L062227
Internal ID
BDB062227
Molecular formula
C12H13N3O2
Molecular weight
231.255000
Exact mass
231.100777
XLogP
1.3218
TPSA
62.3000
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
17 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
JRABMMXJICHILK-UHFFFAOYSA-N
SMILES
Cn1cc(Cc2ccc3c(c2)OCO3)nc1N
Aliases
BDBM50594809 (preferred) Preclathridine A (source_name) BDBM50594809 (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:BDBM50594809 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594809 Open - 10.7270/Q2FN1B7V PMID: 34928152
PubChem CID5324779 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(Cc2ccc3c(c2)OCO3)nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062227/BDB062227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062227/BDB062227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062227/BDB062227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062227/BDB062227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062227/BDB062227.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:BDBM50594809 IC50 >10000 nM Low DOI: 10.7270/Q2FN1B7V
PMID: 34928152 		1