10QS

N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable Plasma Kallikrein Inhibitors Compound 13 ((3'R)-1'-{5-amino-1-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one)

This is a non-PDB format compatible entry.

Summary for 10QS

• Entry DOI: 10.2210/pdb10qs/pdb
• Related: 10KZ 10LR
• Descriptor: Plasma kallikrein, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, (3'R)-1'-{5-amino-1-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one, ... (4 entities in total)
• Functional Keywords: hydrolase-inhibitor complex, hydrolase/inhibitor
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 1
• Total formula weight: 31566.93

Authors

Merchant, R.R.,Chernyak, N.,Lopez, J.A.,Sharp, P.P.,Mandal, M.,He, J.,Hruza, A.,Rearden, P.,Tatosian, D.A.,Lin, K.,Esmay, J.,Yany, S.,Cheng, A.,Ellsworth, K.,Piou, T.,Fier, P.,Hicks, J.,Sinz, C.,Ogowa, A. (deposition date: 2026-02-02, release date: 2026-03-11)

• Primary citation: Merchant, R.R.,Chernyak, N.,Lopez, J.A.,Sharp, P.P.,Mandal, M.,He, J.,Hruza, A.,Rearden, P.,Tatosian, D.A.,Esmay, J.,Yang, S.,Cheng, A.C.,Ellsworth, K.,Ogawa, A.,Piou, T.,Fier, P.,Hicks, J.,Sinz, C.,Ogawa, A.K.; N-Alkyl and N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable Plasma Kallikrein Inhibitors; Acs Med.Chem.Lett., 2026; DOI: 10.1021/acsmedchemlett.6c00066

Experimental method

X-RAY DIFFRACTION (1.733 Å)