Table 1

CDK2 Inhibitor Data Set.

Entry

Structure

PDB

Resolution (Å)

IC50 (μM)

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1a

2VTA

2

185.000

-5.292


2a

2VTH

1.9

120.000

-5.558


3a

2VTM

2.25

1000.000

-4.253


4

2VTJb

7.000

-7.308


5a

2VTJ

2.2

1.900

-8.110


6a

2VTR

1.9

1.500

-8.256


7a

2VTS

1.9

0.030

-10.665


8

2VTNb

3.000

-7.829


9a

2VTI

2

0.660

-8.761


10a

2VTL

2

97.000

-5.689


11

2VTNb

25.000

-6.524


12

2VTNb

85.000

-5.770


13a

2VTN

2.2

0.850

-8.606


14

2VTPb

0.730

-8.699


15

2VTTb

1.600

-8.216


16

2VTTb

0.090

-9.988


17a

2VTO

2.19

0.140

-9.716


18a

2VTP

2.15

0.003

-12.082


19

2VTTb

0.025

-10.777


20

2VTTb

0.012

-11.229


21

2VTTb

0.019

-10.946


22

2VTTb

0.038

-10.519


23a

2VTQ

1.9

0.140

-9.716


24a

2VTT

1.68

0.044

-10.429


25

2VTTb

0.910

-8.564


26

2VTTb

0.052

-10.326


27

2VTTb

0.063

-10.208


28a

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

Open Data