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Chlorohexidine

E3L047321
Internal ID: BDB047321
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB047321/BDB047321.sdf
Basic Properties
Compound ID
E3L047321
Internal ID
BDB047321
Molecular formula
C22H30Cl2N10
Molecular weight
505.458000
Exact mass
504.203196
XLogP
3.1458
TPSA
177.5800
HBA / HBD
3 / 6
Rotatable bonds
9
Heavy atoms / rings
34 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
GHXZTYHSJHQHIJ-UHFFFAOYSA-N
SMILES
NC(=NCCCCCCN=C(N)NC(N)=Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1
Aliases
BDBM50170723 (preferred) Chlorohexidine (source_name) BDBM50170723 (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:BDBM50170723 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50170723 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID2713 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=NCCCCCCN=C(N)NC(N)=Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047321/BDB047321.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047321/BDB047321.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047321/BDB047321.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047321/BDB047321.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047321/BDB047321.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:BDBM50170723 IC50 >10000 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1