Table 3.

Experimental IC50 values for the secondary assay

Compound ID	Catalytic warhead	Binding pocket	Docking Score	IC50 (μM)
ST-0194680	AL(ar)	S1′–S2′	−33	6.2 ± 1.5
ST-0194797	KE(ar)	S2–S1–S1′	−34	14 ± 2.3
ST-0194802	KE(ar)	S3–S2–S1	−37	19 ± 3
ST-0194780	KE(ar)	S2–S1–S1′	−43	39 ± 12
ST-0194766	KE(ar)	S2–S1–S1′	−39	48 ± 10
ST-0194951	KE(ar)	S2–S1–S1′	−35	50 ± 12
ST-0194671	AL(ar)	S1′–S2′	−31	63 ± 18
ST-0194763	KE(ar)	S2–S1–S1′	−35	70 ± 10
ST-0194456	KE(al)	S2–S1–S1′	−32	73 ± 14
ST-0195032	KE(ar)	S2–S1–S1′	−34	82 ± 6
ST-0194672	AL(al)	S3–S2–S1	−31	82 ± 14
ST-0194782	KE(ar)	S2–S1–S1′	−40	98 ± 25
ST-0194466	KE(al)	S2–S1	−41	100 ± 30
ST-0194691	KE(al)	S1–S1′–S2′	−35	102 ± 13
ST-0194692	KE(al)	S1–S1′–S2′	−34	113 ± 30
ST-0194497	KE(al)	S3–S2–S1	−32	122 ± 30
ST-0194479	KE(al)	S3–S2–S1	−40	125 ± 35
ST-0194682	AL(ar)	S3–S2–S1	−30	158 ± 40
ST-0194681	AL(ar)	S1′–S2′–S3′	−31	160 ± 31
ST-0195086	KE(ar)	S3–S2–S1	−34	198 ± 50
ST-0194884	KE(ar)	S2–S1–S1′	−35	195 ± 43
ST-0194457	KE(ar)	S2–S1–S1′	−37	250 ± 40
ST-0194459	KE(al)	S2–S1	−37	260 ± 40
ST-0194689	KE(al)	S2–S1–S1′	−35	300 ± 80
ST-0194486	KE(al)	S3–S2–S1	−30	500 ± 200
ST-0194800	KE(ar)	S2–S1–S1′	−33	650 ± 150

Predicted ICM docking score, position in the I7L binding pocket and catalytic warhead are also shown. Chemical structures of compounds are presented in Fig. 5