Discovery of SIAIS178 as an Effective BCR-ABL Degrader by Recruiting Von Hippel-Lindau (VHL) E3 Ubiquitin Ligase. J Med Chem. 2019 Oct 24;62(20):9281-9298. PMID:31539241 DOI:10.1021/acs.jmedchem.9b01264
Target: ABL1 Tyrosine-protein kinase ABL1 P00519 Homo sapiens
E3 ligase: VHL
E3 binder: Vh032
SMILES: show
Ligand Name: Dasatinib
Ligand PDB Id: 1N1
PDB with Ligand: 2GQG
SMILES: show
Calculated Values
MW: 1,012.70
Hbond donors: 5
Hbond acceptors: 14
cLogP: 7.43
TPSA: 214.98

SMILES: show
Linker type: Alkane
Incubation time (hours): 24
Cells: K562
DC50: = 8.5 nM
Tested a non-binding E3 control?: Yes
Tested competition with ligand?: Yes
Tested proteaseome inhibitor?: Yes
Proteomics data available?: No
Tested engagement in cells?: Yes
Off-targets reported?: EPHB4, RIPK2, Src, PDGFRβ, BTK
Contributed by: Ronen Gabizon
Calculated Values
MW: 970.62
Hbond donors: 5
Hbond acceptors: 14
cLogP: 6.26
TPSA: 214.98

SMILES: show
Linker type: Alkane
Incubation time (hours): 24
Cells: K562
DC50: = 40.2 nM
Tested a non-binding E3 control?: No
Tested competition with ligand?: No
Tested proteaseome inhibitor?: No
Proteomics data available?: No
Tested engagement in cells?: No
Off-targets reported?: No
Contributed by: Ronen Gabizon
Calculated Values
MW: 1,040.76
Hbond donors: 5
Hbond acceptors: 14
cLogP: 8.21
TPSA: 214.98

SMILES: show
Linker type: Alkane
Incubation time (hours): 24
Cells: K562
DC50: = 10.1 nM
Tested a non-binding E3 control?: No
Tested competition with ligand?: No
Tested proteaseome inhibitor?: No
Proteomics data available?: No
Tested engagement in cells?: No
Off-targets reported?: No
Contributed by: Ronen Gabizon
Calculated Values
MW: 998.68
Hbond donors: 5
Hbond acceptors: 14
cLogP: 7.04
TPSA: 214.98

SMILES: show
Linker type: Alkane
Incubation time (hours): 24
Cells: K562
DC50: = 17.9 nM
Tested a non-binding E3 control?: No
Tested competition with ligand?: No
Tested proteaseome inhibitor?: No
Proteomics data available?: No
Tested engagement in cells?: No
Off-targets reported?: No
Contributed by: Ronen Gabizon
Calculated Values
MW: 984.65
Hbond donors: 5
Hbond acceptors: 14
cLogP: 6.65
TPSA: 214.98

SMILES: show
Linker type: Alkane
Incubation time (hours): 24
Cells: K562
DC50: = 34.7 nM
Tested a non-binding E3 control?: No
Tested competition with ligand?: No
Tested proteaseome inhibitor?: No
Proteomics data available?: No
Tested engagement in cells?: No
Off-targets reported?: No
Contributed by: Ronen Gabizon
Calculated Values
MW: 1,026.73
Hbond donors: 5
Hbond acceptors: 14
cLogP: 7.82
TPSA: 214.98

SMILES: show
Linker type: Alkane
Incubation time (hours): 24
Cells: K562
DC50: = 37.9 nM
Tested a non-binding E3 control?: No
Tested competition with ligand?: No
Tested proteaseome inhibitor?: No
Proteomics data available?: No
Tested engagement in cells?: No
Off-targets reported?: No
Contributed by: Ronen Gabizon
Calculated Values
MW: 956.60
Hbond donors: 5
Hbond acceptors: 14
cLogP: 5.87
TPSA: 214.98

SMILES: show
Linker type: Alkane
Incubation time (hours): 24
Cells: K562
DC50: = 611 nM
Tested a non-binding E3 control?: No
Tested competition with ligand?: No
Tested proteaseome inhibitor?: No
Proteomics data available?: No
Tested engagement in cells?: No
Off-targets reported?: No
Contributed by: Ronen Gabizon