IrCytoToxDB: a dataset of iridium(III) complexes cytotoxicities against various cell lines

IrCytoToxDB contains 2699 experimentally measured cytotoxicity values of 815 unique iridium(III) complexes against 127 different cell lines reported in the 221 literature papers from 2008 to 2022. The 15 columns of this dataset are explained as follows: L1 — SMILES representation of the L1 ligand attached to the iridium ion L2 — SMILES representation of the L2 ligand attached to the iridium ion L3 — SMILES representation of the L3 ligand attached to the iridium ion L4 — SMILES representation of the L4 ligand attached to the iridium ion Counterion — SMILES representation of the counterion (if the complex molecule is charged) Abbreviation_in_the_article — the original abbreviation depicting the complex in the article IC50Dark(M*10^-6) — value of IC50 originally presented in the article IC50Dark_standard_error(M*10^-6) — standard error of IC50 originally presented in the article IC50Light(M*10^-6) — value of IC50 under irradiation originally presented in the article IC50Light_standard_error(M*10^-6) — standard error of IC50 under irradiation originally presented in the article Excitation_Wavelength(nm) — excitation wavelength related to IC50Light values Irradiation_Time(minutes) — irradiation time related to IC50Light values Irradiation_Power(W*m^-2) — power of light source related to IC50Light values Cell_line — cell line (HeLa, A549, etc.) Time(h) — time of exposure of the complexes to the cell line DOI — doi of a data source for given values Year — year of a data source for given values Additional remarks: The array of iridium(III) complexes could be formally divided in two parts – bis-cyclometalated Ir(III) complexes and half-sandwich Ir(III) complexes. The former usually contain two cyclometalated ligands and one or two ancillary (or third cyclometalated) ligand; for these L1 and L2 correspond to the cyclometalated ligands and L3 (or L3 and L4) corresponds to the ancillary ligand. The latter usually contain one cyclopentadiene-(Cp-)-based ligand, one bidentate ligand and one monodentate ligand; for these L1 corresponds to the Cp--based ligand, L2 corresponds to the bidentate ligand and L3 corresponds to the monodentate ligand. Some ligands make formally covalent bonds with the Ir(III) ion. For these a negatively charged bond-forming atom is drawn in the SMILES of corresponding ligand.IrCytoToxDB 数据库收录了2008年至2022年间221篇学术文献报道的815种独特铱(III)配合物，针对127种不同细胞系的2699条实验测得的细胞毒性数值。 本数据集共包含15列数据，具体说明如下： L1 — 与铱离子配位的L1配体的简化分子线性输入规范（SMILES）表示 L2 — 与铱离子配位的L2配体的SMILES表示 L3 — 与铱离子配位的L3配体的SMILES表示 L4 — 与铱离子配位的L4配体的SMILES表示 Counterion — 抗衡离子（若配合物分子带电，则为其SMILES表示） Abbreviation_in_the_article — 文献中用于指代该配合物的原始缩写 IC50Dark(M*10^-6) — 文献中原始报道的黑暗条件下IC50数值（单位：M×10^-6） IC50Dark_standard_error(M*10^-6) — 文献中原始报道的黑暗条件下IC50的标准误差（单位：M×10^-6） IC50Light(M*10^-6) — 文献中原始报道的辐照条件下IC50数值（单位：M×10^-6） IC50Light_standard_error(M*10^-6) — 文献中原始报道的辐照条件下IC50的标准误差（单位：M×10^-6） Excitation_Wavelength(nm) — 与辐照条件下IC50数值相关的激发波长（单位：nm） Irradiation_Time(minutes) — 与辐照条件下IC50数值相关的辐照时间（单位：分钟） Irradiation_Power(W*m^-2) — 与辐照条件下IC50数值相关的光源功率（单位：W·m^-2） Cell_line — 细胞系（如HeLa、A549等） Time(h) — 配合物与细胞系共培养的暴露时间（单位：小时） DOI — 对应数据来源的文献DOI Year — 对应数据来源的发表年份 附加说明： 本数据集收录的铱(III)配合物可分为两类——双环金属化铱(III)配合物与半三明治型铱(III)配合物。前者通常包含两个环金属化配体与一个或两个辅助（或第三个环金属化）配体；此类配合物中，L1与L2对应环金属化配体，L3（或L3与L4）对应辅助配体。后者通常包含一个环戊二烯基（Cp^-）配体、一个双齿配体与一个单齿配体；此类配合物中，L1对应环戊二烯基配体，L2对应双齿配体，L3对应单齿配体。 部分配体可与铱(III)离子形成正式共价键，此类配体的SMILES表示中会标注带负电荷的成键原子。