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BDBM50435473

E3L056061
Internal ID: BDB056061
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB056061/BDB056061.sdf
Basic Properties
Compound ID
E3L056061
Internal ID
BDB056061
Molecular formula
C15H13Cl2N3O2
Molecular weight
338.194000
Exact mass
337.038482
XLogP
3.9186
TPSA
78.8700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
DXZRBHUCOHBAHP-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(C(C#N)C=N)c2ccc(Cl)c(Cl)c2n1C
Aliases
BDBM50435473 (preferred) Ethyl 6,7-dichloro-3-(1-cyano-2-iminoethyl)-1-methylindole-2-carboxylate (source_name) BDBM50435473 (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:BDBM50435473 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50435473 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID91899919 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(C(C#N)C=N)c2ccc(Cl)c(Cl)c2n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056061/BDB056061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056061/BDB056061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056061/BDB056061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056061/BDB056061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056061/BDB056061.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:BDBM50435473 IC50 >10000 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1