Title : The impact of binding site waters on the activity/selectivity trade-off of Janus kinase 2 (JAK2) inhibitors.

Pub. Date : 2019 Apr 15

PMID : 30833158






1 Functional Relationships(s)
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1 Simulation of water networks in combination with docking enabled us to identify the key waters and to optimize our primary hit into a low nanomolar JAK2 lead with promising selectivity over JAK1. Water Janus kinase 1 Homo sapiens