Table 1.

Docking scores and ALDH-inhibitory activity for KS100 and other ALDH inhibitors.

Compound	Docking scores			IC50s (nmol/L)
	ALDH1A1	ALDH2	ALDH3A1	ALDH1A1	ALDH2	ALDH3A1
Isatin	−5.46	−6.398	−5.819	15,635 ± 1,821	168,661 ± 28,679	5,047 ± 304
Cpd 3	−7.686	−9.839	−7.695	44 ± 12	72,136 ± 1,640	11,866 ± 548
CM037	−11.276	−7.137	−8.137	98 ± 34	2,278 ± 250	1,774 ± 303
CVT10216	−7.892	−11.809	−8.924	2,427 ± 194	53 ± 2	2,719 ± 608
CB7	−8.159	−7.846	−14.576	139,016 ± 16,934	144,409 ± 11,470	298 ± 29
DEAB	−9.154	−10.026	−11.211	89 ± 23	833 ± 277	15,119 ± 4,091
KS100	−10.247	−8.716	−13.851	207 ± 10	1,410 ± 248	240 ± 50

Note: Isatin, Cpd 3, CM037, CVT10216, CB7, DEAB, and KS100 were docked into the active site pockets of ALDH1A1, 2, and 3A1. Docking scores were calculated using GLIDE 6.6 in Maestro 10.1. Enzyme inhibition studies for ALDH1A1, 2, and 3A1 were performed as described in the Materials and Methods. KS100 displayed low IC₅₀ values for all three ALDH isoforms tested. Preexisting isoform-specific ALDH inhibitors (Cpd 3 and CM037 for ALDH1A1, CVT10216 for ALDH2, CB7 for ALDH3A1) and the multi-ALDH isoform inhibitor, DEAB, were used as positive controls.