Table 6.

Binding affinity and interaction profile of test compounds with CDK2.

Compound	Binding Affinity (kcal/mol)	H-Bond Interactions	Hydrophobic Interactions	Number of H-bonds
1	−7.792	None	Ile10, Val18, Ala31, Lys33, Val64, Phe80, Leu134	0
2a	−8.595	Lys33	Ile10, Val18, Ala31, Val64, Phe80, Leu134, Ala144	1
2b	−9.269	Lys33, Thr14	Ile10, Val18, Ala31, Val64, Phe80, Lys129, Leu134, Ala144	2
2c	−9.312	Lys33, Thr14	Ile10, Val18, Ala31, Val64, Phe80, Leu134, Ala144	2
2d	−9.303	Lys33, Thr14	Ile10, Val18, Ala31, Val64, Phe80, Lys129, Leu134, Ala144	2
2e	−9.090	Lys33, Val164ᵃ	Ile10, Val18, Ala31, Val64, Phe80, Lys129, Leu134, Ala144	2
2f	−8.175	Lys33, Thr14, Gly13ᵃ, Leu83ᵃ	Ile10, Val18, Ala31, Val64, Phe80, Leu134, Ala144	4
2g	−8.462	Lys33, Tyr15, Leu83ᵃ, Asn132ᵃ	Ile10, Val18, Ala31, Val64, Phe80, Leu134	4
2h	−7.949	Glu81ᵃ, His84ᵃ	Ile10, Val18, Ala31, Lys33, Val64, Phe80, Leu134	2
2i	−8.105	Glu12, His84ᵃ	Ile10, Val18, Ala31, Lys33, Val64, Phe80, Leu134	2
3	−6.664	Glu12, Asn132ᵃ, Glu162ᵃ	Val18, Ala144	3
ATP	−8.460	Tyr15, Asp86, Gln131, Asp145, Gly13ᵃ	Ile10, Val18, Ala31, Lys33, Lys129, Leu134	5

ᵃ Carbon hydrogen bond.

RMSD: 1.024 Å.