Compound_ID,SMILES,Ki for the beta-catenin/BCL9 PPI,Ki for the beta-catenin/E-cadherin PPI
1,O=C(NC1=CC=C(O[C@H]2CC[NH2]C2)C(C3=CC=C(F)C=C3)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl-].[Cl-],1.5   ±  0.87,
2,O=C(NC1=CC=C(O[C@H]2CC[NH2+]C2)C(C3=CC=C(F)C=C3)=C1)C4=CC(C5=CC(C=CC(F)=C6)=C6C=C5)=C(O[C@H]7CC[NH2+]C7)C=C4.[Cl-].[Cl-],1.3   ±  0.76,
3,O=C(NC1=CC=C(O[C@H]2CC[NH2+]C2)C(C3=CC=C(F)C=C3)=C1)C4=CC(C5=CC(SC=C6)=C6C=C5)=C(O[C@H]7CC[NH2+]C7)C=C4.[Cl-].[Cl-],1.4   ±  0.76,
4,O=C(NC1=CC=C(O[C@H]2CC[NH2]C2)C(C3=CC=CC=C3C)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl].[Cl],5.9   ±  1.8,
5,O=C(NC1=CC=C(O[C@H]2CC[NH2]C2)C(C3=CC=CC(C)=C3)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl].[Cl],3.1   ±  1.3 ,
6,O=C(NC1=CC=C(O[C@H]2CC[NH2]C2)C(C3=CC=C(C)C=C3)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl].[Cl],6.5   ±  1.7,
7,O=C(NC1=CC=C(O[C@H]2CC[NH2]C2)C(C3=CC=CC=C3C(F)(F)F)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl].[Cl],3.8   ±  1.3,
8,O=C(NC1=CC=C(O[C@H]2CC[NH2]C2)C(C3=CC=C(F)C=C3C)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl].[Cl],3.5   ±  1.3,
9,O=C(NC1=CC=C(O[C@H]2CC[NH2+]C2)C(C3=CC=C(F)C=C3)=C1)C4=CC(C5CCCCC5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl-].[Cl-],14    ±  1.6,
10,O=C(NC1=CC=C(O[C@H]2CC[NH2+]C2)C(C3=CC=C(F)C=C3)=C1)C4=CC(C5=CCCCC5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl-].[Cl-],7.1   ±  2.5,
11,O=C(NC1=CC=C(O[C@H]2CC[NH2+]C2)C(C3=CC=C(F)C=C3)=C1)C4=CC(C5CCC(C(F)(F)F)CC5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl-].[Cl-],4.2   ±  2.3,
12,O=C(NC1=CC=C(O[C@H]2CC[NH2+]C2)C(C3=CC=C(F)C=C3)=C1)C4=CC(C5=CC=C(F)N=C5)=C(O[C@H]6CC[NH2+]C6)C=C4.[Cl-].[Cl-],19    ±  3.8,
13,O=C(NC1=CC=C(O[C@H]2CC[NH2]C2)C(C3=CN=C(F)C=C3)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl-].[Cl-],16    ±  3.4,
14,O=C(NC1=CC=C(O[C@H]2CC[NH2]C2)C(C3=CC=C(F)C=C3)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2]C6)N=C4.[Cl-].[Cl-],8.7   ±  4.1,
15,O=C(NC1=CN=C(O[C@H]2CC[NH2+]C2)C(C3=CC=C(F)C=C3)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl-].[Cl-],8.2   ±  2.4,
16,O=C(NC1=CN=C(O[C@H]2CC[NH2]C2)C(C3=CC=C(F)C=C3)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2]C6)N=C4.[Cl-].[Cl-],7.3   ±  1.8,
17,O=C(NC1=CC=C(O[C@H]2CC[NH2+]C2)C(C3=CC(C#N)=CC=C3)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2+]C6)C=C4.[Cl-].[Cl-],4.2  ±  2.0,
18,O=C(NC1=CC=C(O[C@H]2CC[NH2]C2)C(C3=CC=C(C#N)C=C3)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl-].[Cl-],3.8  ±  2.1 ,
19,O=C(NC1=CC=C(O[C@H]2CC[NH2]C2)C(C3=CC(C(N)=O)=CC=C3)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl].[Cl],5.6  ±  2.5,
20,O=C(NC1=CC=C(O[C@H]2CC[NH2]C2)C(C3=CC=C(C(N)=O)C=C3)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2+]C6)C=C4.[Cl-].[Cl],4.7  ±  2.9,
21,O=C(NC1=CC=C(O[C@H]2CC[NH2+]C2)C(C3=CC=C(S(N)(=O)=O)C=C3)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl].[Cl-],5.6  ±  2.2,
22,O=C(NC1=CC=C(O[C@H]2CC[NH2]C2)C(C3=CC(NC(C)=O)=CC=C3)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl].[Cl],5.2  ±  2.2,
23,O=C(NC1=CC=C(O[C@H]2CC[NH2]C2)C(C3=CC(NS(C)(=O)=O)=CC=C3)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl].[Cl],5.9  ±  3.0 ,
24,O=C(NC1=CC=C(O[C@H]2CC[NH2]C2)C(C3=CC(C(O)=O)=CC=C3)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl-].[Cl-],5.4  ±  2.3,
25,O=C(NC1=CC=C(O[C@H]2CC[NH2]C2)C(C3=CC=C(C(O)=O)C=C3)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl-].[Cl-],12   ±  2.3,
26,O=C(NC1=CC=C(O[C@H]2CC[NH2]C2)C(C3=CC(C(O)=O)=CC=C3F)=C1)C4=CC(C5=CC(F)=C(F)C=C5)=C(O[C@H]6CC[NH2]C6)C=C4.[Cl-].[Cl-],3.7  ±  1.9,
27,O=C(NC1=CC=C(O[C@H]2CC[NH2+]C2)C(C3=CC(C4=NNN=N4)=CC=C3)=C1)C5=CC(C6=CC(F)=C(F)C=C6)=C(O[C@H]7CC[NH2+]C7)C=C5.[Cl-].[Cl-],1.6    ±   0.78,
28,O=C(NC1=CC=C(O[C@H]2CC[NH2+]C2)C(C3=CC=C(C4=NNN=N4)C=C3)=C1)C5=CC(C6=CC(F)=C(F)C=C6)=C(O[C@H]7CC[NH2+]C7)C=C5.[Cl-].[Cl-],4.6    ±   2.0,
29,O=C(NC1=CC=C(O[C@@H]2CC[NH2+]C2)C(C3=CC(C4=NNN=N4)=CC=C3)=C1)C5=CC(C6=CC(F)=C(F)C=C6)=C(O[C@H]7CC[NH2+]C7)C=C5.[Cl-].[Cl-],0.47  ±   0.14,>915
30,O=C(NC1=CC=C(O[C@@H]2CC[NH2+]C2)C(C3=CC(C4=NNN=N4)=CC=C3)=C1)C5=CC(C6=CC(SC=C7)=C7C=C6)=C(O[C@H]8CC[NH2+]C8)C=C5.[Cl-].[Cl-],1.6    ±   0.23,>915
31,FC(C=C1)=C(F)C=C1C2=CC(N=C(C3=CC=C(O[C@H]4CC[NH2+]C4)C(C5=CC=C(F)C=C5)=C3)C=C6)=C6C=C2O[C@H]7CC[NH2+]C7.[Cl-].[Cl-],8.0    ±  1.8,
32,FC(C=C1)=C(F)C=C1C2=CC(C=C(C3=CC=C(O[C@H]4CC[NH2+]C4)C(C5=CC=C(F)C=C5)=C3)C=N6)=C6C=C2O[C@H]7CC[NH2+]C7.[Cl-].[Cl-],2.2    ±  0.84,