PROTACpedia
Global PROTAC Toolbox for Degrading BCR-ABL Overcomes Drug-Resistant Mutants and Adverse Effects. J Med Chem. 2020 Aug 13;63(15):8567-8583. PMID:32657579 DOI:10.1021/acs.jmedchem.0c00967
Target: ABL1 Tyrosine-protein kinase ABL1 P00519 Homo sapiens
E3 ligase: Cereblon
E3 binder: Pomalidomide
SMILES: show
Ligand Name: Dasatinib analogue
Ligand PDB Id: 1N1
PDB with Ligand: 2GQG
EC50 (cells): = 0.45 μM
SMILES: show
Calculated Values
MW: 1,005.17
Hbond donors: 3
Hbond acceptors: 19
cLogP: 4.31
TPSA: 237.46

SMILES: show
Linker type: PEG
Incubation time (hours): 48
Cells: K562, BaF3
EC50 (cells): = 6.1 μM
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: Yangwode Jing
E3 ligase: Cereblon
E3 binder: Pomalidomide
SMILES: show
Ligand Name: Dasatinib
Ligand PDB Id: 1N1
PDB with Ligand: 2GQG
SMILES: show
Calculated Values
MW: 968.50
Hbond donors: 4
Hbond acceptors: 18
cLogP: 4.01
TPSA: 248.10

SMILES: show
Linker type: PEG
Incubation time (hours): 32
Cells: K562
DC50: ~ 20 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: Yangwode Jing
Calculated Values
MW: 880.39
Hbond donors: 4
Hbond acceptors: 16
cLogP: 3.98
TPSA: 229.64

SMILES: show
Linker type: Other
Incubation time (hours): 32
Cells: K562
DC50: ~ 56 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: Yangwode Jing
Calculated Values
MW: 1,012.55
Hbond donors: 4
Hbond acceptors: 19
cLogP: 4.03
TPSA: 257.33

SMILES: show
Linker type: PEG
Incubation time (hours): 32
Cells: K562
DC50: ~ 56 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: Yangwode Jing
Calculated Values
MW: 924.44
Hbond donors: 4
Hbond acceptors: 17
cLogP: 3.99
TPSA: 238.87

SMILES: show
Linker type: Other
Incubation time (hours): 32
Cells: K562
DC50: ~ 56 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: Yangwode Jing
Calculated Values
MW: 1,056.60
Hbond donors: 4
Hbond acceptors: 20
cLogP: 4.04
TPSA: 266.56

SMILES: show
Linker type: PEG
Incubation time (hours): 32
Cells: K562
EC50 (cells): = 9.2 nM
DC50: ~ 10 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: Yangwode Jing
E3 ligase: Cereblon
E3 binder: Pomalidomide
SMILES: show
Ligand Name: Ponatinib
Ligand PDB Id: 0LI
PDB with Ligand: 3IK3
SMILES: show
Calculated Values
MW: 954.97
Hbond donors: 3
Hbond acceptors: 14
cLogP: 4.48
TPSA: 209.13

SMILES: show
Linker type: Other
Incubation time (hours): 32
Cells: K562
DC50: ~ 625 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: Yangwode Jing
Calculated Values
MW: 1,043.08
Hbond donors: 3
Hbond acceptors: 16
cLogP: 4.51
TPSA: 227.59

SMILES: show
Linker type: PEG
Incubation time (hours): 32
Cells: K562
DC50: ~ 70 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: Yangwode Jing
Calculated Values
MW: 1,087.13
Hbond donors: 3
Hbond acceptors: 17
cLogP: 4.53
TPSA: 236.82

SMILES: show
Linker type: PEG
Incubation time (hours): 32
Cells: K562
EC50 (cells): = 7.5 nM
DC50: ~ 20 nM
Dmax: = 50 %
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: Yangwode Jing
Calculated Values
MW: 999.02
Hbond donors: 3
Hbond acceptors: 15
cLogP: 4.50
TPSA: 218.36

SMILES: show
Linker type: Other
Incubation time (hours): 32
Cells: K562
DC50: ~ 70 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: Yangwode Jing
Calculated Values
MW: 1,131.18
Hbond donors: 3
Hbond acceptors: 18
cLogP: 4.55
TPSA: 246.05

SMILES: show
Linker type: PEG
Incubation time (hours): 32
Cells: K562
DC50: ~ 70 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: Yangwode Jing
E3 ligase: Cereblon
E3 binder: Pomalidomide
SMILES: show
Ligand Name: Asciminib
Ligand PDB Id: AY7
PDB with Ligand: 5MO4
SMILES: show
Calculated Values
MW: 885.29
Hbond donors: 5
Hbond acceptors: 14
cLogP: 3.71
TPSA: 238.53

SMILES: show
Linker type: Other
Incubation time (hours): 32
Cells: K562
DC50: > 625 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: Yangwode Jing
Calculated Values
MW: 973.39
Hbond donors: 5
Hbond acceptors: 16
cLogP: 3.75
TPSA: 256.99

SMILES: show
Linker type: PEG
Incubation time (hours): 32
Cells: K562
DC50: ~ 300 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: Yangwode Jing
Calculated Values
MW: 1,061.50
Hbond donors: 5
Hbond acceptors: 18
cLogP: 3.78
TPSA: 275.45

SMILES: show
Linker type: PEG
Incubation time (hours): 32
Cells: K562
DC50: ~ 500 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: Yangwode Jing
Calculated Values
MW: 929.34
Hbond donors: 5
Hbond acceptors: 15
cLogP: 3.73
TPSA: 247.76

SMILES: show
Linker type: Other
Incubation time (hours): 32
Cells: K562
DC50: ~ 400 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: Yangwode Jing
Calculated Values
MW: 1,017.45
Hbond donors: 5
Hbond acceptors: 17
cLogP: 3.76
TPSA: 266.22

SMILES: show
Linker type: PEG
Incubation time (hours): 32
Cells: K562
EC50 (cells): = 121 nM
DC50: ~ 200 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: Yangwode Jing