Polypharmacology of Epacadostat: a Potent and Selective Inhibitor of the Tumor Associated Carbonic Anhydrases IX and XII

Summary for 6IC2

DescriptorCarbonic anhydrase 2, ZINC ION, N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide, ... (4 entities in total)
Functional Keywordsinhibitor, carbonic anhydrase ii, ligase
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight29792.7
Angeli, A.,Ferraroni, M.,Supuran, C.T.,Carta, F. (deposition date: 2018-12-01, release date: 2019-05-15, Last modification date: 2019-05-22)
Primary citation
Angeli, A.,Ferraroni, M.,Nocentini, A.,Selleri, S.,Gratteri, P.,Supuran, C.T.,Carta, F.
Polypharmacology of epacadostat: a potent and selective inhibitor of the tumor associated carbonic anhydrases IX and XII.
Chem.Commun.(Camb.), 55:5720-5723, 2019
PubMed: 31038135 (PDB entries with the same primary citation)
DOI: 10.1039/c8cc09568j
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.26920 1.8% 9.7%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution