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BDBM50652735

E3L065418
Internal ID: BDB065418
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB065418/BDB065418.sdf
Basic Properties
Compound ID
E3L065418
Internal ID
BDB065418
Molecular formula
C19H15Cl2NO
Molecular weight
344.241000
Exact mass
343.053069
XLogP
4.6327
TPSA
29.1000
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 19.00000000 nM
2 activity record(s) imported
InChIKey
RVBVBUPGVORCBH-KAVGSWPWSA-N
SMILES
O=C1/C(=C/c2ccccc2Cl)CNC/C1=C\c1ccccc1Cl
Aliases
BDBM50652735 (preferred) (3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]piperidin-4-one (source_name) BDBM50652735 (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:BDBM50652735 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50652735 Open - 10.7270/Q2SB4BG4 PMID: 38746900
PubChem CID20416742 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1/C(=C/c2ccccc2Cl)CNC/C1=C\c1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065418/BDB065418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065418/BDB065418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065418/BDB065418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065418/BDB065418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065418/BDB065418.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:BDBM50652735 IC50 19 nM High DOI: 10.7270/Q2SB4BG4
PMID: 38746900 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50652735 Kd 4700 nM Low DOI: 10.7270/Q2SB4BG4
PMID: 38746900 		1