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. Author manuscript; available in PMC: 2012 Sep 11.
Published in final edited form as: J Med Chem. 2010 Nov 11;53(21):7573–7586. doi: 10.1021/jm100600y

Table 4.

Experimental validation results for the 10 computational hits predicted as 5-HT2B ligands as a result of QSAR-based mining of the WDI chemical screening library.

Compound ID Chemical Stucture/Name PubChem CID PDSP ID Predicted 5-HT2B Activity Experimental Ki (nM)
1 graphic file with name nihms-400978-t0008.jpg 43922 14809 Active 2,495
2 graphic file with name nihms-400978-t0009.jpg 71028 14807 Active 491
3 graphic file with name nihms-400978-t0010.jpg 114709 14806 Active >10,000
4 graphic file with name nihms-400978-t0011.jpg 3038495 14814 Active 33.1
5 graphic file with name nihms-400978-t0012.jpg 3336 14821 Active 3,217
6 graphic file with name nihms-400978-t0013.jpg 1715104 14815 Active 151.4
7 graphic file with name nihms-400978-t0014.jpg 4140 27769 Active 0.8
8 graphic file with name nihms-400978-t0015.jpg 195658 14805 Active 1,617
9 graphic file with name nihms-400978-t0016.jpg 9909648 13513 Active 69.6
10 graphic file with name nihms-400978-t0017.jpg 15940170 13505 Active 69