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BDBM50613088

E3L063149
Internal ID: BDB063149
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063149/BDB063149.sdf
Basic Properties
Compound ID
E3L063149
Internal ID
BDB063149
Molecular formula
C22H14Cl2N2O6S2
Molecular weight
537.402000
Exact mass
535.967034
XLogP
5.6664
TPSA
126.6100
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 1752.00000000 nM
1 activity record(s) imported
InChIKey
DOMBZVXKSRQDOJ-NKVSQWTQSA-N
SMILES
O=C1Nc2cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc2S/C1=C\c1ccc(O)c([N+](=O)[O-])c1
Aliases
BDBM50613088 (preferred) BDBM50613088 (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:BDBM50613088 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613088 Open - 10.7270/Q2X92GJT PMID: 36876904
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc2S/C1=C\c1ccc(O)c([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063149/BDB063149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063149/BDB063149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063149/BDB063149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063149/BDB063149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063149/BDB063149.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:BDBM50613088 IC50 1752 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1