About: RMSD plots for Black-Run1, Red-Run2, Blue-Run3

4OTI

Insights into the Binding Recognition and Susceptibility of Tofacitinib toward Janus Kinases

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Details.

Scientist
Thanyada Rungrotmongkol
Protein
tofacitinib
Ligand
JAK1, JAK2, JAK3
Simulation Duration
500 ns
InChIKey
JAK1 inhibitor 38a (ZAVSMABHFLBCSH-YOEHRIQHSA-N) Jak2-IN-9 (TWDAYUKEAHMUJM-UHFFFAOYSA-N) Jak3-IN-6 (NJPHKVOXHRAPGJ-UHFFFAOYSA-N)
SMILES
JAK1 inhibitor 38a (C[C@H]1C[C@H](CCN1CC2=CC=C(C=C2)Cl)NC3=C4C=CNC4=NC=C3C(=O)NC) Jak2-IN-9 (CC1=CN=C(N=C1C2=CN(N=C2)C(C)C)NC3=CC=C(C=C3)CNS(=O)(=O)C=C) Jak3-IN-6 (CCOC(=O)C1=CNC2=NC=NC(=C12)C3=CC(=CC=C3)NC(=O)C(=C)C)
Molecular Formula
JAK1 inhibitor 38a (C22H26ClN5O) Jak2-IN-9 (C20H24N6O2S) Jak3-IN-6 (C19H18N4O3)
Protein Details
Tofacitinib is used to treat certain types of arthritis (such as psoriatic arthritis, rheumatoid arthritis, ankylosing spondylitis). It helps to decrease pain/tenderness/swelling in the joints. Tofacitinib is also used to treat a certain bowel disease (ulcerative colitis).
Ligand Details
Janus kinases (JAKs) are enzymes involved in signaling pathways that affect hematopoiesis and immune cell functions. JAK1, JAK2, and JAK3 play different roles in numerous diseases of the immune system and have also been considered as potential targets for cancer therapy.
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