Binding constants of clinical drugs and other organic ligands with human and mammalian serum albumins

The dataset contains literature values of the experimental equilibrium binding constants of drugs and some other organic ligands with human and mammalian (predominantly bovine) serum albumins. There are 1755 records gathered from 346 original literature sources describing the albumin affinity of 324 different substances. The data were extracted from both articles and existing protein binding databases applying strict data selection rules in order to exclude the values influenced by the third-party compounds. For each experiment with a particular ligand–albumin system found in literature we provide (if possible) the following details: albumin source organism, ligand chemical name, canonical SMILES, InChIKey, the binding (either association Ka or dissociation Kd) constant value in molarity-based scale, temperature in K, albumin and ligand concentrations, buffer pH, composition, and concentration, experimental method, model used for the binding constant calculation, DOI or link to the source paper. For the results obtained using independent binding sites model, the average number of binding sites n is also provided. If two different types of binding sites were suggested, we put the second site-specific binding constant Ka2 or Kd2 and the number of the second-type sites n2 into separate columns. For some systems, the enthalpies of binding have also been determined either from the temperature dependence of the binding constant or using direct calorimetric measurements. Their values are also given in the respective column. The dataset can be used as the reference one, for the development of predictive models to calculate the binding constants, and for the choice of the experimental setup in the future albumin binding studies.