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Table 8 Dataset of 23 inhibitors along with their experimentally known Ki values

From: Ki DoQ: using docking based energy scores to develop ligand based model for predicting antibacterials

S. No

Inhibitor IUPAC Name

Ki values (mM)

Inh-1

2-oxobutanoate

0.83

Inh-2

2-oxoheptanedioate

0.17

Inh-3

2-oxopentanoate

0.7

Inh-4

3-bromo-2-oxopropanoate

1.6

Inh-5

3-fluoro-2-oxopropanoate

0.22

Inh-6

2,4-dioxopentanoic acid

0.005

Inh-7

(2R)-2-amino-3-(2-aminoethylsulfanyl)propanoic acid

2.4

Inh-8

(2S)-2-aminocyclopentan-1-one

12

Inh-9

(2R)-2-azaniumyl-4-hydroxy-4-oxobutanoate

0.09

Inh-10

4-oxo-1H-pyridine-2,6-dicarboxylic acid

22

Inh-11

2,6-dioxoheptanedioic acid

0.156

Inh-12

Dimethyl 4-oxo-1H-pyridine-2,6-dicarboxylate

6.9

Inh-13

Pyridine-2,6-dicarbonitrile

0.35

Inh-14

Pyridine-2,6-dicarboxylate

11

Inh-15

Oxaldehydate

0.028

Inh-16

(3R)-3-aminooxolan-2-one

8

Inh-17

Benzene-1,3-dicarboxylic acid

15

Inh-18

(2S)-2-amino-4-oxobutanoic acid

0.27

Inh-19

1-oxidopyridin-1-ium-2,6-dicarboxylic acid

0.06

Inh-20

(2S)-2-azaniumyl-3 sulfinopropanoate

6.1

Inh-21

(2S)-2-azaniumyl-5-hydroxy-5-oxopentanoate

9

Inh-22

4-oxobutanoic acid

0.3

Inh-23

(1R)-cyclohex-3-ene-1,3-dicarboxylic acid

15