< Back to small molecule database

Leucettinib-10

E3L063147
Internal ID: BDB063147
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063147/BDB063147.sdf
Basic Properties
Compound ID
E3L063147
Internal ID
BDB063147
Molecular formula
C18H20N4OS
Molecular weight
340.452000
Exact mass
340.135782
XLogP
3.4354
TPSA
66.3800
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 429.00000000 nM
2 activity record(s) imported
InChIKey
HJEKFRDOAYXXRU-DHDCSXOGSA-N
SMILES
O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2ncsc2c1
Aliases
BDBM50613086 (preferred) Leucettinib-10 (source_name) BDBM50613086 (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:BDBM50613086 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613086 Open - 10.7270/Q2X92GJT; 10.1021/acs.jmedchem.3c00884 PMID: 36876904; 37487467
PubChem CID162346674 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2ncsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063147/BDB063147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063147/BDB063147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063147/BDB063147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063147/BDB063147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063147/BDB063147.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:BDBM50613086 IC50 429 nM Moderate DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50613086 IC50 429 nM Moderate DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1