Target: BRD4 Bromodomain-containing protein 4 O60885 Homo sapiens

E3 Ligand Binder

E3 ligase: RNF4
E3 binder: CCW 16
SMILES: show

ClCC(N(CC1=CC=CC=C1)C2=CC=C(OC3=CC=C(OC)C=C3)C=C2)=O

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

Representative PROTAC (Active) name: CCW 28-3 - status:Reviewed Edit

Calculated Values
MW: 821.83
Hbond donors: 1
Hbond acceptors: 9
cLogP: 9.73
TPSA: 110.94

SMILES: show

ClCC(N(CC1=CC=CC=C1)C2=CC=C(OC3=CC=C(OCCCCNC(C[C@@H](C4=NN=C(N4C5=C6C(C)=C(S5)C)C)N=C6C(C=C7)=CC=C7Cl)=O)C=C3)C=C2)=O

Linker type: Alkane
Incubation time (hours): 3
Cells: 231MFP breast cancer cells, HeLa
IC₅₀: = 0.54 μM
D_max: > 50 %
Tested a non-binding E3 control?: No
Tested competition with ligand?: Yes
Tested proteaseome inhibitor?: Yes
Proteomics data available?: Yes
Tested engagement in cells?: No
Off-targets reported?: Yes, MT2A, ZC2HC1A, ZNF367, and ENSA were also down-regulated

Contributed by: Yangwode Jing