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. 2015 Nov 9;6:267. doi: 10.3389/fphar.2015.00267

Table 2.

Molecular docking of dasatinib (3), neoambrosin (1), and damsin (2) to the c-Src kinase domain.

Compound Lowest binding energy (kcal/mol) Pki (μM) AA involved in H-bonds
Dasatinib –9.85 ± 0.03 0.06 , <0.00 Thr338, Met341
Neoambrosin –7.23 ± <0.00 4.99 , <0.00 Asp404
Damsin –7.25 ± 0.01 4.8 , 0.01 Asp404

Shown are lowest binding energy, predicted inhibition constant (Pki), and amino acids (AA) involved in hydrogen bonding. Each docking experiment has been repeated three times.

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