PROTACpedia
Discovery of novel small molecule induced selective degradation of the bromodomain and extra-terminal (BET) bromodomain protein BRD4 and BRD2 with cellular potencies. Bioorg Med Chem. 2020 Jan 1;28(1):115181. PMID:31767403 DOI:10.1016/j.bmc.2019.115181
Target: BRD2 Bromodomain-containing protein 2 P25440 Homo sapiens
E3 ligase: Cereblon
E3 binder: Pomalidomide
SMILES: show
Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

 Ligand Name: compound 6
IC50: = 49.5 nM
SMILES: show
COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cccc13)C(=O)N2C

Calculated Values
MW: 766.83
Hbond donors: 4
Hbond acceptors: 10
cLogP: 3.58
TPSA: 200.39

SMILES: show
COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C

Linker type: Alkane
Incubation time (hours): 1,2,4,6,16,24
Cells: Big sellection of cacer cell lines
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: EC50 of ligand is 0.370 μM for MV4- 11, 3.369 μM for Molm-13. EC50 of PROTAC is 0.012uM for MV4-11, 0.052uM for Molm-13.
Contributed by: Daniel Zaidman
Calculated Values
MW: 780.86
Hbond donors: 4
Hbond acceptors: 10
cLogP: 3.97
TPSA: 200.39

SMILES: show
COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)NCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C

Linker type: Alkane
Incubation time (hours): 1,2,4,6,16,24
Cells: MV4-11, Molm-13
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: EC50 of ligand is 0.370 μM for MV4- 11, 3.369 μM for Molm-13. EC50 of PROTAC is 0.032uM for MV4-11, 0.177uM for Molm-13.
Contributed by: Daniel Zaidman
Calculated Values
MW: 752.81
Hbond donors: 4
Hbond acceptors: 10
cLogP: 3.19
TPSA: 200.39

SMILES: show
COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)NCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C

Linker type: Alkane
Incubation time (hours): 1,2,4,6,16,24
Cells: MV4-11, Molm-13
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: EC50 of ligand is 0.370 μM for MV4- 11, 3.369 μM for Molm-13. EC50 of PROTAC is 0.025uM for MV4-11, 0.18uM for Molm-13
Contributed by: Daniel Zaidman
Calculated Values
MW: 738.78
Hbond donors: 4
Hbond acceptors: 10
cLogP: 2.80
TPSA: 200.39

SMILES: show
COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C

Linker type: Alkane
Incubation time (hours): 1,2,4,6,16,24
Cells: MV4-11, Molm-13
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: EC50 of ligand is 0.370 μM for MV4- 11, 3.369 μM for Molm-13. EC50 of PROTAC is 1.648uM for MV4-11, >10uM for Molm-13
Contributed by: Daniel Zaidman
Calculated Values
MW: 794.89
Hbond donors: 4
Hbond acceptors: 10
cLogP: 4.36
TPSA: 200.39

SMILES: show
COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C

Linker type: Alkane
Incubation time (hours): 1,2,4,6,16,24
Cells: MV4-11, Molm-13
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: EC50 of ligand is 0.370 μM for MV4- 11, 3.369 μM for Molm-13. EC50 of PROTAC is 3.429uM for MV4-11, >10uM for Molm-13.
Contributed by: Daniel Zaidman
Target: BRD4 Bromodomain-containing protein 4 O60885 Homo sapiens
E3 ligase: Cereblon
E3 binder: Pomalidomide
SMILES: show
Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

 Ligand Name: compound 6
IC50: = 49.5 nM
SMILES: show
COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cccc13)C(=O)N2C

Calculated Values
MW: 766.83
Hbond donors: 4
Hbond acceptors: 10
cLogP: 3.58
TPSA: 200.39

SMILES: show
COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C

Linker type: Alkane
Incubation time (hours): 1,2,4,6,16,24
Cells: Big sellection of cacer cell lines
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: EC50 of ligand is 0.370 μM for MV4- 11, 3.369 μM for Molm-13. EC50 of PROTAC is 0.012uM for MV4-11, 0.052uM for Molm-13.
Contributed by: Daniel Zaidman
Calculated Values
MW: 780.86
Hbond donors: 4
Hbond acceptors: 10
cLogP: 3.97
TPSA: 200.39

SMILES: show
COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)NCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C

Linker type: Alkane
Incubation time (hours): 1,2,4,6,16,24
Cells: MV4-11, Molm-13
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: EC50 of ligand is 0.370 μM for MV4- 11, 3.369 μM for Molm-13. EC50 of PROTAC is 0.032uM for MV4-11, 0.177uM for Molm-13.
Contributed by: Daniel Zaidman
Calculated Values
MW: 752.81
Hbond donors: 4
Hbond acceptors: 10
cLogP: 3.19
TPSA: 200.39

SMILES: show
COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)NCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C

Linker type: Alkane
Incubation time (hours): 1,2,4,6,16,24
Cells: MV4-11, Molm-13
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: EC50 of ligand is 0.370 μM for MV4- 11, 3.369 μM for Molm-13. EC50 of PROTAC is 0.025uM for MV4-11, 0.18uM for Molm-13
Contributed by: Daniel Zaidman
Calculated Values
MW: 738.78
Hbond donors: 4
Hbond acceptors: 10
cLogP: 2.80
TPSA: 200.39

SMILES: show
COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C

Linker type: Alkane
Incubation time (hours): 1,2,4,6,16,24
Cells: MV4-11, Molm-13
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: EC50 of ligand is 0.370 μM for MV4- 11, 3.369 μM for Molm-13. EC50 of PROTAC is 1.648uM for MV4-11, >10uM for Molm-13
Contributed by: Daniel Zaidman
Calculated Values
MW: 794.89
Hbond donors: 4
Hbond acceptors: 10
cLogP: 4.36
TPSA: 200.39

SMILES: show
COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C

Linker type: Alkane
Incubation time (hours): 1,2,4,6,16,24
Cells: MV4-11, Molm-13
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: EC50 of ligand is 0.370 μM for MV4- 11, 3.369 μM for Molm-13. EC50 of PROTAC is 3.429uM for MV4-11, >10uM for Molm-13.
Contributed by: Daniel Zaidman