Target: ABL1 Tyrosine-protein kinase ABL1 P00519 Homo sapiens

E3 Ligand Binder

E3 ligase: Cereblon
E3 binder: Pomalidomide
SMILES: show

Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Ligand

Ligand Name: Dasatinib analogue
Ligand PDB Id: 1N1
PDB with Ligand: 2GQG
EC₅₀ (cells): = 0.45 μM
SMILES: show

O=C(N1CCN(C2=NC(C)=NC(NC3=NC=C(/C=C/C4=CC=CC(C)=C4)S3)=C2)CC1)CCCC#C

Representative PROTAC (Active) name: P22D1 - status:Reviewed Edit

Calculated Values
MW: 1,005.17
Hbond donors: 3
Hbond acceptors: 19
cLogP: 4.31
TPSA: 237.46

SMILES: show

O=C1N(C(CC2)C(NC2=O)=O)C(C3=C1C=CC=C3NCCOCCOCCOCCOCCN4N=NC(CCCC(N5CCN(C6=NC(C)=NC(NC7=NC=C(/C=C/C8=CC=CC(C)=C8)S7)=C6)CC5)=O)=C4)=O

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 Ligand Binder

E3 ligase: Cereblon
E3 binder: Pomalidomide
SMILES: show

Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Ligand

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

PROTAC (Active) name: P10D - status:Reviewed Edit

Calculated Values
MW: 880.39
Hbond donors: 4
Hbond acceptors: 16
cLogP: 3.98
TPSA: 229.64

SMILES: show

O=C(C1=CN=C(NC2=NC(C)=NC(N3CCN(C(CCCC4=CN(CCNC5=CC=CC(C(N6C(CC7)C(NC7=O)=O)=O)=C5C6=O)N=N4)=O)CC3)=C2)S1)NC8=C(C)C=CC=C8Cl

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

PROTAC (Active) name: P22D - status:Reviewed Edit

Calculated Values
MW: 1,056.60
Hbond donors: 4
Hbond acceptors: 20
cLogP: 4.04
TPSA: 266.56

SMILES: show

O=C(C1=CN=C(NC2=NC(C)=NC(N3CCN(C(CCCC4=CN(CCOCCOCCOCCOCCNC5=CC=CC(C(N6C(CC7)C(NC7=O)=O)=O)=C5C6=O)N=N4)=O)CC3)=C2)S1)NC8=C(C)C=CC=C8Cl

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

PROTAC (Active) name: P19D - status:Reviewed Edit

Calculated Values
MW: 1,012.55
Hbond donors: 4
Hbond acceptors: 19
cLogP: 4.03
TPSA: 257.33

SMILES: show

O=C(C1=CN=C(NC2=NC(C)=NC(N3CCN(C(CCCC4=CN(CCOCCOCCOCCNC5=CC=CC(C(N6C(CC7)C(NC7=O)=O)=O)=C5C6=O)N=N4)=O)CC3)=C2)S1)NC8=C(C)C=CC=C8Cl

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

PROTAC (Active) name: P16D - status:Reviewed Edit

Calculated Values
MW: 968.50
Hbond donors: 4
Hbond acceptors: 18
cLogP: 4.01
TPSA: 248.10

SMILES: show

O=C(C1=CN=C(NC2=NC(C)=NC(N3CCN(C(CCCC4=CN(CCOCCOCCNC5=CC=CC(C(N6C(CC7)C(NC7=O)=O)=O)=C5C6=O)N=N4)=O)CC3)=C2)S1)NC8=C(C)C=CC=C8Cl

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

PROTAC (Active) name: P13D - status:Reviewed Edit

Calculated Values
MW: 924.44
Hbond donors: 4
Hbond acceptors: 17
cLogP: 3.99
TPSA: 238.87

SMILES: show

O=C(C1=CN=C(NC2=NC(C)=NC(N3CCN(C(CCCC4=CN(CCOCCNC5=CC=CC(C(N6C(CC7)C(NC7=O)=O)=O)=C5C6=O)N=N4)=O)CC3)=C2)S1)NC8=C(C)C=CC=C8Cl

Contributed by: Yangwode Jing

E3 Ligand Binder

E3 ligase: Cereblon
E3 binder: Pomalidomide
SMILES: show

Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Ligand

Ligand Name: Asciminib
Ligand PDB Id: AY7
PDB with Ligand: 5MO4
SMILES: show

O=C(C1=CC(C2=NNC=C2)=C(N3C[C@H](O)CC3)N=C1)NC4=CC=C(OC(F)(Cl)F)C=C4

PROTAC (Active) name: P13As - status:Reviewed Edit

Calculated Values
MW: 929.34
Hbond donors: 5
Hbond acceptors: 15
cLogP: 3.73
TPSA: 247.76

SMILES: show

O=C(NC1=CC=C(OC(F)(Cl)F)C=C1)C2=CN=C(N3C[C@H](NC(CCCC4=CN(CCOCCNC5=CC=CC(C(N6C(CC7)C(NC7=O)=O)=O)=C5C6=O)N=N4)=O)CC3)C(C8=NNC=C8)=C2

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

PROTAC (Active) name: P19As - status:Reviewed Edit

Calculated Values
MW: 1,017.45
Hbond donors: 5
Hbond acceptors: 17
cLogP: 3.76
TPSA: 266.22

SMILES: show

O=C(NC1=CC=C(OC(F)(Cl)F)C=C1)C2=CN=C(N3C[C@H](NC(CCCC4=CN(CCOCCOCCOCCNC5=CC=CC(C(N6C(CC7)C(NC7=O)=O)=O)=C5C6=O)N=N4)=O)CC3)C(C8=NNC=C8)=C2

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

PROTAC (Active) name: P10As - status:Reviewed Edit

Calculated Values
MW: 885.29
Hbond donors: 5
Hbond acceptors: 14
cLogP: 3.71
TPSA: 238.53

SMILES: show

O=C(NC1=CC=C(OC(F)(Cl)F)C=C1)C2=CN=C(N3C[C@H](NC(CCCC4=CN(CCNC5=CC=CC(C(N6C(CC7)C(NC7=O)=O)=O)=C5C6=O)N=N4)=O)CC3)C(C8=NNC=C8)=C2

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

PROTAC (Active) name: P22As - status:Reviewed Edit

Calculated Values
MW: 1,061.50
Hbond donors: 5
Hbond acceptors: 18
cLogP: 3.78
TPSA: 275.45

SMILES: show

O=C(NC1=CC=C(OC(F)(Cl)F)C=C1)C2=CN=C(N3C[C@H](NC(CCCC4=CN(CCOCCOCCOCCOCCNC5=CC=CC(C(N6C(CC7)C(NC7=O)=O)=O)=C5C6=O)N=N4)=O)CC3)C(C8=NNC=C8)=C2

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

PROTAC (Active) name: P16As - status:Reviewed Edit

Calculated Values
MW: 973.39
Hbond donors: 5
Hbond acceptors: 16
cLogP: 3.75
TPSA: 256.99

SMILES: show

O=C(NC1=CC=C(OC(F)(Cl)F)C=C1)C2=CN=C(N3C[C@H](NC(CCCC4=CN(CCOCCOCCNC5=CC=CC(C(N6C(CC7)C(NC7=O)=O)=O)=C5C6=O)N=N4)=O)CC3)C(C8=NNC=C8)=C2

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

E3 Ligand Binder

E3 ligase: Cereblon
E3 binder: Pomalidomide
SMILES: show

Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Ligand

Ligand Name: Ponatinib
Ligand PDB Id: 0LI
PDB with Ligand: 3IK3
SMILES: show

CN1CCN(CC1)CC2=CC=C(C=C2C(F)(F)F)NC(C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C=C3)C)=O

PROTAC (Active) name: P13P - status:Reviewed Edit

Calculated Values
MW: 999.02
Hbond donors: 3
Hbond acceptors: 15
cLogP: 4.50
TPSA: 218.36

SMILES: show

O=C(NC1=CC=C(CN2CCN(C(CCCC3=CN(CCOCCNC4=CC=CC(C(N5C(CC6)C(NC6=O)=O)=O)=C4C5=O)N=N3)=O)CC2)C(C(F)(F)F)=C1)C7=CC=C(C)C(C#CC8=CN=C9C=CC=NN98)=C7

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

PROTAC (Active) name: P16P - status:Reviewed Edit

Calculated Values
MW: 1,043.08
Hbond donors: 3
Hbond acceptors: 16
cLogP: 4.51
TPSA: 227.59

SMILES: show

O=C(NC1=CC=C(CN2CCN(C(CCCC3=CN(CCOCCOCCNC4=CC=CC(C(N5C(CC6)C(NC6=O)=O)=O)=C4C5=O)N=N3)=O)CC2)C(C(F)(F)F)=C1)C7=CC=C(C)C(C#CC8=CN=C9C=CC=NN98)=C7

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

PROTAC (Active) name: P10P - status:Reviewed Edit

Calculated Values
MW: 954.97
Hbond donors: 3
Hbond acceptors: 14
cLogP: 4.48
TPSA: 209.13

SMILES: show

O=C(NC1=CC=C(CN2CCN(C(CCCC3=CN(CCNC4=CC=CC(C(N5C(CC6)C(NC6=O)=O)=O)=C4C5=O)N=N3)=O)CC2)C(C(F)(F)F)=C1)C7=CC=C(C)C(C#CC8=CN=C9C=CC=NN98)=C7

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

PROTAC (Active) name: P22P - status:Reviewed Edit

Calculated Values
MW: 1,131.18
Hbond donors: 3
Hbond acceptors: 18
cLogP: 4.55
TPSA: 246.05

SMILES: show

O=C(NC1=CC=C(CN2CCN(C(CCCC3=CN(CCOCCOCCOCCOCCNC4=CC=CC(C(N5C(CC6)C(NC6=O)=O)=O)=C4C5=O)N=N3)=O)CC2)C(C(F)(F)F)=C1)C7=CC=C(C)C(C#CC8=CN=C9C=CC=NN98)=C7

Contributed by: Yangwode Jing

PROTAC (Active) name: P19P - status:Reviewed Edit

Calculated Values
MW: 1,087.13
Hbond donors: 3
Hbond acceptors: 17
cLogP: 4.53
TPSA: 236.82

SMILES: show

O=C(NC1=CC=C(CN2CCN(C(CCCC3=CN(CCOCCOCCOCCNC4=CC=CC(C(N5C(CC6)C(NC6=O)=O)=O)=C4C5=O)N=N3)=O)CC2)C(C(F)(F)F)=C1)C7=CC=C(C)C(C#CC8=CN=C9C=CC=NN98)=C7

Linker type: PEG
Incubation time (hours): 32
Cells: K562
EC₅₀ (cells): = 7.5 nM
DC₅₀: ~ 20 nM
D_max: = 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

E3 Ligand Binder

E3 ligase: Cereblon
E3 binder: Pomalidomide
SMILES: show

Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Ligand

Ligand Name: imatinib
Ligand PDB Id: STI
PDB with Ligand: 2HYY
SMILES: show

Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

PROTAC (Inactive) name: P10Im - status:Reviewed Edit

Calculated Values
MW: 916.02
Hbond donors: 4
Hbond acceptors: 15
cLogP: 4.61
TPSA: 229.64

SMILES: show

O=C(NC1=CC=C(C)C(NC2=NC=CC(C3=CC=CN=C3)=N2)=C1)C4=CC=C(CN5CCN(C(CCCC6=CN(CCNC7=CC=CC(C(N8C(CC9)C(NC9=O)=O)=O)=C7C8=O)N=N6)=O)CC5)C=C4

Linker type: Other
Incubation time (hours): 32
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

PROTAC (Inactive) name: P19Im - status:Reviewed Edit

Calculated Values
MW: 1,048.17
Hbond donors: 4
Hbond acceptors: 18
cLogP: 4.66
TPSA: 257.33

SMILES: show

O=C(NC1=CC=C(C)C(NC2=NC=CC(C3=CC=CN=C3)=N2)=C1)C4=CC=C(CN5CCN(C(CCCC6=CN(CCOCCOCCOCCNC7=CC=CC(C(N8C(CC9)C(NC9=O)=O)=O)=C7C8=O)N=N6)=O)CC5)C=C4

Linker type: PEG
Incubation time (hours): 32
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

PROTAC (Inactive) name: P13Im - status:Reviewed Edit

Calculated Values
MW: 960.07
Hbond donors: 4
Hbond acceptors: 16
cLogP: 4.63
TPSA: 238.87

SMILES: show

O=C(NC1=CC=C(C)C(NC2=NC=CC(C3=CC=CN=C3)=N2)=C1)C4=CC=C(CN5CCN(C(CCCC6=CN(CCOCCNC7=CC=CC(C(N8C(CC9)C(NC9=O)=O)=O)=C7C8=O)N=N6)=O)CC5)C=C4

Contributed by: Yangwode Jing

PROTAC (Inactive) name: P20Im - status:Reviewed Edit

Calculated Values
MW: 1,092.23
Hbond donors: 4
Hbond acceptors: 19
cLogP: 4.68
TPSA: 266.56

SMILES: show

O=C(NC1=CC=C(C)C(NC2=NC=CC(C3=CC=CN=C3)=N2)=C1)C4=CC=C(CN5CCN(C(CCCC6=CN(CCOCCOCCOCCOCCNC7=CC=CC(C(N8C(CC9)C(NC9=O)=O)=O)=C7C8=O)N=N6)=O)CC5)C=C4

Contributed by: Yangwode Jing

PROTAC (Inactive) name: P16Im - status:Reviewed Edit

Calculated Values
MW: 1,004.12
Hbond donors: 4
Hbond acceptors: 17
cLogP: 4.65
TPSA: 248.10

SMILES: show

O=C(NC1=CC=C(C)C(NC2=NC=CC(C3=CC=CN=C3)=N2)=C1)C4=CC=C(CN5CCN(C(CCCC6=CN(CCOCCOCCNC7=CC=CC(C(N8C(CC9)C(NC9=O)=O)=O)=C7C8=O)N=N6)=O)CC5)C=C4

Contributed by: Yangwode Jing