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TitleN ‐Alkyl and N ‐Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable Plasma Kallikrein Inhibitors.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 17, Page 744-749, Year 2026
Publish dateJan 26, 2026 (structure data deposition date)
AuthorsMerchant, R.R. / Chernyak, N. / Lopez, J.A. / Sharp, P.P. / Mandal, M. / He, J. / Hruza, A. / Rearden, P. / Tatosian, D.A. / Esmay, J. ...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.
External linksAcs Med. Chem. Lett. / PubMed:41847638
MethodsX-ray diffraction
Resolution1.583 - 1.78 Å
Structure data

PDB-10kz:
N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable Plasma Kallikrein Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.78 Å

PDB-10lr:
N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable PlasmaKallikrein Inhibitors complex with Compound 4 ((3'R)-1'-(5-amino-1-benzyl-1H-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one)
Method: X-RAY DIFFRACTION / Resolution: 1.583 Å

PDB-10mv:
N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable Plasma Kallikrein Inhibitors complex with Compound 15 ((3'R)-1'-(5-amino-1-phenyl-1H-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one)
Method: X-RAY DIFFRACTION / Resolution: 1.66 Å

PDB-10mw:
N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable Plasma Kallikrein Inhibitors compound 25 ((3'R)-1'-{(1P)-5-amino-1-[2-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one)
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-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)
Method: X-RAY DIFFRACTION / Resolution: 1.733 Å

Chemicals

PDB-1c6o:
CRYSTAL STRUCTURE OF OXIDIZED CYTOCHROME C6 FROM THE GREEN ALGAE SCENEDESMUS OBLIQUUS

ChemComp-HOH:
WATER

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

PDB-1c6q:
T4 LYSOZYME MUTANT C54T/C97A IN THE PRESENCE OF 8 ATM KRYPTON

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

PDB-1c6x:
ALTERNATE BINDING SITE FOR THE P1-P3 GROUP OF A CLASS OF POTENT HIV-1 PROTEASE INHIBITORS AS A RESULT OF CONCERTED STRUCTURAL CHANGE IN 80'S LOOP.

PDB-1c6z:
ALTERNATE BINDING SITE FOR THE P1-P3 GROUP OF A CLASS OF POTENT HIV-1 PROTEASE INHIBITORS AS A RESULT OF CONCERTED STRUCTURAL CHANGE IN 80'S LOOP.

PDB-1c7m:
SOLUTION STRUCTURE OF THE FUNCTIONAL DOMAIN OF PARACOCCUS DENITRIFICANS CYTOCHROME C552 IN THE REDUCED STATE

Source
  • homo sapiens (human)
KeywordsHYDROLASE/INHIBITOR / HYDROLASE-INHIBITOR complex

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