PROTACpedia
Azo-PROTAC: Novel Light-Controlled Small-Molecule Tool for Protein Knockdown. J Med Chem. 2020 May 14;63(9):4644-4654. PMID:32153174 DOI:10.1021/acs.jmedchem.9b02058
Target: ABL1 Tyrosine-protein kinase ABL1 P00519 Homo sapiens
E3 ligase: Cereblon
E3 binder: Lenalidomide
SMILES: show
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

 Ligand Name: Dasatinib
Ligand PDB Id: 1N1
PDB with Ligand: 2GQG
SMILES: show
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1

Calculated Values
MW: 981.54
Hbond donors: 4
Hbond acceptors: 15
cLogP: 8.61
TPSA: 215.81

SMILES: show
O=C(C1=CN=C(NC2=NC(C)=NC(N3CCN(CCCCOC4=CC=C(/N=N/C5=CC=C(C(NC6=CC=CC7=C6CN(C(CC8)C(NC8=O)=O)C7=O)=O)C=C5)C=C4)CC3)=C2)S1)NC9=C(C)C=CC=C9Cl

Linker type: Other
Incubation time (hours): 24
Cells: K562, A549, HCT116, MCF-7, HEK293T
IC50: = 68 nM
EC50 (cells): = 28 nM
Tested a non-binding E3 control?: Yes
Tested competition with ligand?: Yes
Tested proteaseome inhibitor?: No
Proteomics data available?: No
Tested engagement in cells?: No
Off-targets reported?: No
Contributed by: Yangwode Jing
Calculated Values
MW: 953.49
Hbond donors: 4
Hbond acceptors: 15
cLogP: 7.83
TPSA: 215.81

SMILES: show
O=C(C1=CN=C(NC2=NC(C)=NC(N3CCN(CCOC4=CC=C(/N=N/C5=CC=C(C(NC6=CC=CC7=C6CN(C(CC8)C(NC8=O)=O)C7=O)=O)C=C5)C=C4)CC3)=C2)S1)NC9=C(C)C=CC=C9Cl

Linker type: Other
Incubation time (hours): 24
Cells: K562
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: 967.51
Hbond donors: 4
Hbond acceptors: 15
cLogP: 8.22
TPSA: 215.81

SMILES: show
O=C(C1=CN=C(NC2=NC(C)=NC(N3CCN(CCCOC4=CC=C(/N=N/C5=CC=C(C(NC6=CC=CC7=C6CN(C(CC8)C(NC8=O)=O)C7=O)=O)C=C5)C=C4)CC3)=C2)S1)NC9=C(C)C=CC=C9Cl

Linker type: Other
Incubation time (hours): 24
Cells: K562
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: 995.57
Hbond donors: 4
Hbond acceptors: 15
cLogP: 9.00
TPSA: 215.81

SMILES: show
O=C(C1=CN=C(NC2=NC(C)=NC(N3CCN(CCCCCOC4=CC=C(/N=N/C5=CC=C(C(NC6=CC=CC7=C6CN(C(CC8)C(NC8=O)=O)C7=O)=O)C=C5)C=C4)CC3)=C2)S1)NC9=C(C)C=CC=C9Cl

Linker type: Other
Incubation time (hours): 24
Cells: K562
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: 1,009.59
Hbond donors: 4
Hbond acceptors: 15
cLogP: 9.39
TPSA: 215.81

SMILES: show
O=C(C1=CN=C(NC2=NC(C)=NC(N3CCN(CCCCCCOC4=CC=C(/N=N/C5=CC=C(C(NC6=CC=CC7=C6CN(C(CC8)C(NC8=O)=O)C7=O)=O)C=C5)C=C4)CC3)=C2)S1)NC9=C(C)C=CC=C9Cl

Linker type: Other
Incubation time (hours): 24
Cells: K562
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