PROTACpedia
Modular PROTAC Design for the Degradation of Oncogenic BCR-ABL. Angew Chem Int Ed Engl. 2016 Jan 11;55(2):807-10. PMID:26593377 DOI:10.1002/anie.201507634
Target: ABL1 Tyrosine-protein kinase ABL1 P00519 Homo sapiens
E3 ligase: Cereblon
E3 binder: Pomalidomide
SMILES: show
Ligand Name: Bosutinib
Ligand PDB Id: DB8
PDB with Ligand: 3UE4
IC50: = 0.063 nM
SMILES: show
Calculated Values
MW: 1,150.12
Hbond donors: 3
Hbond acceptors: 19
cLogP: 6.26
TPSA: 250.91

SMILES: show
Linker type: non-PEG polyether
Incubation time (hours): 24
Cells: K562 CML
IC50: = 0.38 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
Comments: c-ABL and BCR-ABL degredation
Contributed by: Efrat Resnick
Calculated Values
MW: 1,072.10
Hbond donors: 3
Hbond acceptors: 15
cLogP: 8.92
TPSA: 213.99

SMILES: show
Linker type: non-PEG polyether
Incubation time (hours): 24
Cells: K562 CML
IC50: = 2.8 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
Comments: c-ABL and BCR-ABL degredation
Contributed by: Efrat Resnick
Calculated Values
MW: 973.91
Hbond donors: 3
Hbond acceptors: 15
cLogP: 6.19
TPSA: 213.99

SMILES: show
Linker type: non-PEG polyether
Incubation time (hours): 24
Cells: K562 CML
IC50: = 0.28 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
Comments: c-ABL and BCR-ABL degredation
Contributed by: Efrat Resnick
Calculated Values
MW: 1,074.07
Hbond donors: 3
Hbond acceptors: 16
cLogP: 7.77
TPSA: 223.22

SMILES: show
Linker type: non-PEG polyether
Incubation time (hours): 24
Cells: K562 CML
IC50: = 0.91 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
Comments: c-ABL and BCR-ABL degredation
Contributed by: Efrat Resnick
E3 ligase: Cereblon
E3 binder: Pomalidomide
SMILES: show
Ligand Name: Dasatinib
Ligand PDB Id: 1N1
PDB with Ligand: 2GQG
IC50: = 0.030 nM
SMILES: show
Calculated Values
MW: 901.45
Hbond donors: 4
Hbond acceptors: 15
cLogP: 4.95
TPSA: 217.39

SMILES: show
Linker type: non-PEG polyether
Incubation time (hours): 24
Cells: K562 CML
IC50: = 0.28 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
Comments: c-ABL and BCR-ABL degredation
Contributed by: Efrat Resnick
Calculated Values
MW: 1,077.66
Hbond donors: 4
Hbond acceptors: 19
cLogP: 5.02
TPSA: 254.31

SMILES: show
Linker type: non-PEG polyether
Incubation time (hours): 24
Cells: K562 CML
IC50: = 0.26 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
Comments: c-ABL and BCR-ABL degredation
Contributed by: Efrat Resnick
Calculated Values
MW: 999.64
Hbond donors: 4
Hbond acceptors: 15
cLogP: 7.69
TPSA: 217.39

SMILES: show
Linker type: non-PEG polyether
Incubation time (hours): 24
Cells: K562 CML
IC50: = 1.3 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
Comments: c-ABL and BCR-ABL degredation
Contributed by: Efrat Resnick
Calculated Values
MW: 1,001.61
Hbond donors: 4
Hbond acceptors: 16
cLogP: 6.53
TPSA: 226.62

SMILES: show
Linker type: non-PEG polyether
Incubation time (hours): 24
Cells: K562 CML
IC50: = 0.60 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
Comments: c-ABL and BCR-ABL degredation
Contributed by: Efrat Resnick
E3 ligase: VHL
E3 binder: Vh032
SMILES: show
Ligand Name: Dasatinib
Ligand PDB Id: 1N1
PDB with Ligand: 2GQG
IC50: = 0.030 nM
SMILES: show
Calculated Values
MW: 1,058.77
Hbond donors: 5
Hbond acceptors: 16
cLogP: 7.16
TPSA: 216.37

SMILES: show
Linker type: non-PEG polyether
Incubation time (hours): 24
Cells: K562 CML
IC50: = 0.36 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
Comments: c-ABL degredation
Contributed by: Efrat Resnick
Calculated Values
MW: 1,234.98
Hbond donors: 5
Hbond acceptors: 20
cLogP: 7.22
TPSA: 253.29

SMILES: show
Linker type: non-PEG polyether
Incubation time (hours): 24
Cells: K562 CML
IC50: = 0.28 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
Comments: c-ABL degredation
Contributed by: Efrat Resnick
Calculated Values
MW: 1,156.96
Hbond donors: 5
Hbond acceptors: 16
cLogP: 9.89
TPSA: 216.37

SMILES: show
Linker type: non-PEG polyether
Incubation time (hours): 24
Cells: K562 CML
IC50: = 2.6 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
Comments: c-ABL degredation
Contributed by: Efrat Resnick