Summary for 9R8R
| Entry DOI | 10.2210/pdb9r8r/pdb |
| Descriptor | Coagulation factor X, CALCIUM ION, 2-(1-methylimidazol-2-yl)ethyl (2~{S})-3-[(5-chloranylthiophen-2-yl)carbonylamino]-2-[[2-ethyl-3-[(3~{S})-3-oxidanyl-2-oxidanylidene-pyrrolidin-1-yl]phenyl]sulfonylamino]propanoate, ... (7 entities in total) |
| Functional Keywords | blood coagulation, protease, hydrolase |
| Biological source | Homo sapiens (human) More |
| Total number of polymer chains | 2 |
| Total formula weight | 32996.88 |
| Authors | Beck, H.,Schaefer, M.,O'Donnell, J.P. (deposition date: 2025-05-16, release date: 2025-06-18, Last modification date: 2025-07-09) |
| Primary citation | Beck, H.,Mesch, S.,Zimmermann, S.,Vakalopoulos, A.,Lehmann, L.,Gericke, K.M.,Sussmeier, F.,Baerfacker, L.,Hillisch, A.,Meier, K.,Tersteegen, A.,Buchmuller, A.,Gerdes, C.,Dietze-Torres, J.,Kersten, E.,Partikel, K.,Brohl, A.,Levilain, G.,Heitmeier, S.,Pfaff, N.,Follmann, M. Discovery of BAY 3389934 Hydrochloride: A Potent and Selective Small-Molecule Dual Factor IIa/Xa Inhibitor with Short Half-Life for the Acute Treatment of Sepsis-Induced Coagulopathy. J.Med.Chem., 68:12687-12707, 2025 Cited by PubMed Abstract: Sepsis-induced coagulopathy (SIC) is a severe and frequent complication of sepsis, which is associated with high mortality in patients. So far, attempts have failed to establish a global standard of care in this difficult-to-treat indication. Anticoagulation with a dual inhibitor of the coagulation factors IIa (FIIa, thrombin) and Xa (FXa) has the potential to improve the treatment of life-threatening acute coagulation disorders, such as SIC. Herein, we describe the discovery of BAY 3389934 hydrochloride (), a potent and highly selective, direct dual FIIa/Xa inhibitor, with high solubility suited for application. This small molecule acts as a metabolically soft active pharmaceutical ingredient (API) due to a labile carboxylic ester group, which is responsible for the desired short pharmacokinetic and pharmacological half-life (), resulting in a high controllability of the pharmacological action. PubMed: 40498640DOI: 10.1021/acs.jmedchem.5c00538 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.04 Å) |
Structure validation
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