Target: BRD4 Bromodomain-containing protein 4 O60885 Homo sapiens

E3 Ligand Binder

E3 ligase: RNF114
E3 binder: Nimbolide
SMILES: show

CC1=C2[C@](O[C@]([C@@]3([H])C4[C@]5(C)C(C=C[C@@]4(C)C(O3)=O)=O)([C@]2(C)[C@@H]5CC(OC)=O)[H])(C[C@H]1C6=COC=C6)[H]

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: XH2 - status:Reviewed Edit

Calculated Values
MW: 1,025.63
Hbond donors: 2
Hbond acceptors: 14
cLogP: 8.85
TPSA: 193.31

SMILES: show

ClC1=CC=C(C2=N[C@H](C3=NN=C(N3C4=C2C(C)=C(S4)C)C)CC(NCCCNC(C5=CC=C(C(OC=C6)=C6[C@@H]7C[C@@]([H])(O[C@]([C@@]8([H])C9[C@]%10(C)C(C=C[C@@]9(C)C(O8)=O)=O)([C@]%11(C)[C@@H]%10CC(OC)=O)[H])C%11=C7C)C=C5)=O)=O)C=C1

Linker type: Other
Incubation time (hours): 12
Cells: 231MFP
IC₅₀: = 0.24 μM
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?: No

Comments: IC50: 0.24±0.12 μM

Contributed by: Yangwode Jing, Nir London