Target: BRD4 Bromodomain-containing protein 4 O60885 Homo sapiens

E3 Ligand Binder

E3 ligase: Mdm2
E3 binder: Idasanutlin Rg7388 Analog
SMILES: show

COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F

Ligand

Ligand Name: JQ1
Ligand PDB Id: JQ1
PDB with Ligand: 3MXF
SMILES: show

Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2

PROTAC (Active) name: A1874 - status:Reviewed Edit

Calculated Values
MW: 1,173.61
Hbond donors: 4
Hbond acceptors: 14
cLogP: 10.34
TPSA: 203.11

SMILES: show

COc1cc(C(=O)NCCOCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F

Linker type: PEG
Incubation time (hours): 24
Cells: HCT116
DC₅₀: = 32 nM
D_max: = 98 %
Tested a non-binding E3 control?: Yes
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