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. Author manuscript; available in PMC: 2014 Aug 6.
Published in final edited form as: Anal Chem. 2013 Jul 23;85(15):6995–7002. doi: 10.1021/ac4012655

Table 1.

CIU-based similarity scores for the current training dataset of type I and II kinase inhibitors

Drugs Mass
(Da)		 Structure1 Kd
(nM)2 		PDB
ID		 Type3 Type II
Similarity
Score
Imatinib 493.6 graphic file with name nihms508900t1.jpg 1.1 1IEP II 100 +/−1.2
Nilotinib 529.2 graphic file with name nihms508900t2.jpg 10 3CS9 II 73.9 +/−0.5
Ponatinib 532.4 graphic file with name nihms508900t3.jpg -- 3OXZ II 61.9 +/−0.9
Sorafenib 637.0 graphic file with name nihms508900t4.jpg 130 N/A II 48.6 +/−1.0
DCC-2036 553.6 graphic file with name nihms508900t5.jpg -- 3QRI II 43.4 +/−0.2
Bosutinib 529.2 graphic file with name nihms508900t6.jpg 0.12 3UE4 I 42.5 +/−1.2
Tozasertib 464.6 graphic file with name nihms508900t7.jpg 13 2F4J I 42.2 +/−0.7
PP2 301.1 graphic file with name nihms508900t8.jpg -- N/A I 38.9 +/−0.9
Saracatinib 541.4 graphic file with name nihms508900t9.jpg -- N/A I 35.2 +/−0.7
Staurosporine 466.5 graphic file with name nihms508900t10.jpg 37 2HZ4 I 24.5+/−1.5
Dasatinib 487.2 graphic file with name nihms508900t11.jpg 0.029 2GQG I 21.8 +/−0.1
1

Atom types shown as colored circles: blue = nitrogen, grey = hydrogen, red = oxygen, pink = fluorine, green = chlorine, black = carbon, yellow = sulfur.

2

Ligand dissociation constants can be found in reference 39.

3

Binding type derived from PDB entries showing the indicated small molecule bound to the Abl kinase. In cases where no Abl structure was available, data for similar kinases were used to confirm the binding type shown. References: PP2 = 40, Saracatinib = 41, Sorafinib = 42.