Table 1

CDK2 Inhibitor Data Set.

Entry

Structure

PDB

Resolution (Å)

IC₅₀ (μM)

1^a

2VTA

2

185.000

-5.292

2^a

2VTH

1.9

120.000

-5.558

3^a

2VTM

2.25

1000.000

-4.253

4

2VTJ^b

7.000

-7.308

5^a

2VTJ

2.2

1.900

-8.110

6^a

2VTR

1.9

1.500

-8.256

7^a

2VTS

1.9

0.030

-10.665

8

2VTN^b

3.000

-7.829

9^a

2VTI

2

0.660

-8.761

10^a

2VTL

2

97.000

-5.689

11

2VTN^b

25.000

-6.524

12

2VTN^b

85.000

-5.770

13^a

2VTN

2.2

0.850

-8.606

14

2VTP^b

0.730

-8.699

15

2VTT^b

1.600

-8.216

16

2VTT^b

0.090

-9.988

17^a

2VTO

2.19

0.140

-9.716

18^a

2VTP

2.15

0.003

-12.082

19

2VTT^b

0.025

-10.777

20

2VTT^b

0.012

-11.229

21

2VTT^b

0.019

-10.946

22

2VTT^b

0.038

-10.519

23^a

2VTQ

1.9

0.140

-9.716

24^a

2VTT

1.68

0.044

-10.429

25

2VTT^b

0.910

-8.564

26

2VTT^b

0.052

-10.326

27

2VTT^b

0.063

-10.208

28^a

2VU3

1.85

0.082

-10.045

Structures of the small molecule CDK2 inhibitors are shown, together with the reference PDB structure from which the compound was extracted, the resolution (Å) of the PDB structure, the ligand potency (IC₅₀ in μM) and the experimental free energy of binding (kcal/mol). a) Entries which made up the training sets for each of the MM and QM methods used to estimate the free energy of binding; b) the reference PDB structure used in the modelling the protein-ligand complex where an experimentally determined X-ray structure was not available.

Mazanetz et al. Journal of Cheminformatics 2011 3:2   doi:10.1186/1758-2946-3-2