Target: ABL1 Tyrosine-protein kinase ABL1 P00519 Homo sapiens

E3 Ligand Binder

E3 ligase: VHL
E3 binder: Vh032
SMILES: show

Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1

Ligand

Ligand Name: GNF-5
Ligand PDB Id: STJ
PDB with Ligand: 3K5V
SMILES: show

O=C(NCCO)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1

PROTAC (Active) name: GMB-101 - status:Reviewed Edit

Calculated Values
MW: 888.97
Hbond donors: 5
Hbond acceptors: 12
cLogP: 5.77
TPSA: 197.00

SMILES: show

Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCNC(=O)c2cccc(-c3cc(Nc4ccc(OC(F)(F)F)cc4)ncn3)c2)C(C)(C)C)cc1

Linker type: PEG
Incubation time (hours): 18
Cells: K562
DC₅₀: = 2 uM
D_max: = 85 %
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: Adi Rogel

E3 Ligand Binder

E3 ligase: VHL
E3 binder: Vh032
SMILES: show

Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1

Ligand

Ligand Name: GNF-5 analog
Ligand PDB Id: STJ
PDB with Ligand: 3K5V
SMILES: show

Oc1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1

Representative PROTAC (Active) name: GMB-475 - status:Reviewed Edit

Calculated Values
MW: 861.94
Hbond donors: 4
Hbond acceptors: 12
cLogP: 6.42
TPSA: 177.13

SMILES: show

Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOc2cccc(-c3cc(Nc4ccc(OC(F)(F)F)cc4)ncn3)c2)C(C)(C)C)cc1

Linker type: PEG
Incubation time (hours): 18
Cells: K562
DC₅₀: = 340 nM
D_max: = 95 %
Tested a non-binding E3 control?: Yes
Tested competition with ligand?: No
Tested proteaseome inhibitor?: Yes
Proteomics data available?: Yes
Tested engagement in cells?: No
Off-targets reported?: No

Contributed by: Adi Rogel