Compound,SMILE,IC50 uM (15-min pre-incubation),IC50 uM (no pre-incubation),IC50 uM (3h pre-incubation),kinact/KI M-1 s-1
1a,O=C(N[C@@H](CCC(N)=O)/C=C/C(OCC1=CC=CC=C1)=O)[C@H](CC(C)C)NC(OCC2=CC=CC=C2)=O,2.5; 3.9,,,
1b,O=C(N[C@@H](CCC(N)=O)/C=C/S(C)(=O)=O)[C@H](CC(C)C)NC(OCC1=CC=CC=C1)=O,12; 18,,,
1c,O=C(N[C@@H](CCC(N)=O)/C=C/S(=O)(NC)=O)[C@H](CC(C)C)NC(OCC1=CC=CC=C1)=O,39; 55,,,
1d,O=C(N[C@@H](CCC(N)=O)C#C)[C@H](CC(C)C)NC(OCC1=CC=CC=C1)=O,35; 60,,,
1e,O=C(N[C@@H](CCC(N)=O)C([H])=O)[C@H](CC(C)C)NC(OCC1=CC=CC=C1)=O,> 80 ,,,
1f,O=C(N[C@@H](CCC(N)=O)C(C(NCC1=CC=CC=C1)=O)=O)[C@H](CC(C)C)NC(OCC2=CC=CC=C2)=O,> 80,,,
1g,O=C(N[C@@H](CCC(N)=O)C#N)[C@H](CC(C)C)NC(OCC1=CC=CC=C1)=O,> 80,,,
2d,O=C(N[C@@H](CCC(N)=O)C#C)[C@H](CC(C)C)NC(C1=CC2=C(C=CC=C2OC)N1)=O,22; 22,,,
2g,O=C(N[C@@H](CCC(N)=O)C#N)[C@H](CC(C)C)NC(C1=CC2=C(C=CC=C2OC)N1)=O,29; 30,,,
3d,O=C(N[C@@H](C[C@H]1C(NCC1)=O)C#C)[C@H](CC(C)C)NC(C2=CC3=C(C=CC=C3OC)N2)=O,10; 4.4,,,
3g,O=C(N[C@@H](C[C@H]1C(NCC1)=O)C#N)[C@H](CC(C)C)NC(C2=CC3=C(C=CC=C3OC)N2)=O,8.6; 6.5,,,
4d,O=C1NCC[C@H]1C[C@@H](C#C)NC([C@H]2N(C([C@@H](NC(C(F)(F)F)=O)C(C)(C)C)=O)C[C@H]3[C@@H]2C3(C)C)=O,0.41; 0.33,16 ± 7,0.063 ± 0.015,5.3_10E7
4g,O=C1NCC[C@H]1C[C@@H](C#N)NC([C@H]2N(C([C@@H](NC(C(F)(F)F)=O)C(C)(C)C)=O)C[C@H]3[C@@H]2C3(C)C)=O,0.50; 0.78,0.34 ± 0.11,0.76 ± 0.27,
4e,O=C1NCC[C@H]1C[C@@H](C([H])=O)NC([C@H]2N(C([C@@H](NC(C(F)(F)F)=O)C(C)(C)C)=O)C[C@H]3[C@@H]2C3(C)C)=O,0.29; 0.30,,,
4h,O=C1NCC[C@H]1C[C@@H](C(N)=O)NC([C@H]2N(C([C@@H](NC(C(F)(F)F)=O)C(C)(C)C)=O)C[C@H]3[C@@H]2C3(C)C)=O,> 80,,,
4i,O=C1NCC[C@H]1C[C@@H](C#CC(F)(F)F)NC([C@H]2N(C([C@@H](NC(C(F)(F)F)=O)C(C)(C)C)=O)C[C@H]3[C@@H]2C3(C)C)=O,n.d.,0.30 ± 0.10 ,0.17 ± 0.049 ,4.9_10E8
Alk-4d,O=C1NCC[C@H]1C[C@@H](C#C)NC([C@H]2N(C([C@@H](NC(C(F)(F)F)=O)CC#C)=O)C[C@H]3[C@@H]2C3(C)C)=O,n.d.,,,
Alk-4i,O=C1NCC[C@H]1C[C@@H](C#CC(F)(F)F)NC([C@H]2N(C([C@@H](NC(C(F)(F)F)=O)CC#C)=O)C[C@H]3[C@@H]2C3(C)C)=O,n.d.,,,