--- language: en license: cc-by-4.0 source_datasets: https://pubs.acs.org/doi/10.1021/jacs.9b02822 tags: - drug discovery - cysteine - chemistry - biology - covalent drugs pretty_name: Rapid Covalent-Probe Discovery by Electrophile-Fragment Screening dataset_summary: >- A library of 993 mildly electrophilic fragments characterized by a high-throughput thiol-reactivity assay. These were screened against 10 cysteine-containing proteins. This dataset contains the readouts of the assays performed. citation: |- @article{Resnick_London_2019, author={Resnick, London, et al.}, title={Rapid Covalent-Probe Discovery by Electrophile-Fragment Screening}, journal={Journal of the American Chemical Society}, volume={141}, number={22}, pages={8951--8968}, year={2019}, doi={10.1021/jacs.9b02822}, url={https://doi.org/10.1021/jacs.9b02822} } size_categories: - n<1K config_names: - ligands - proteins configs: - config_name: ligands data_files: - split: train path: ligands/resnick_london_2019_ligands.csv - config_name: proteins data_files: - split: train path: proteins/resnick_london_2019_proteins.csv dataset_info: - config_name: ligands features: - name: "Compounds" dtype: string description: "ID of compounds used in publication." - name: "SMILES" dtype: string description: "Sanitized SMILES strings of compounds." - name: "Avg_k_M^-1*S^-1" dtype: float64 description: "Average of second order kinetic rate constant from 3 independent measurements of intrinsic thiol reactivity. " - name: "HB-2_Cells_Viability%" dtype: float64 description: "% viability of HB-2 cells after 48 hour incubation with 10 µM electrophile." - name: "CCD841_Cells_Viability%" dtype: float64 description: "% viability of CCD841 cells after 48 hour incubation with 10 µM electrophile." - name: "HEK293_Cells_Viability%" dtype: float64 description: "% viability of HEK293 cells after 48 hour incubation with 10 µM electrophile." - name: "Avg_%NNMT_activity" dtype: float64 description: "Average % enzymatic inhibition of NNMT" - name: "NV3CP" dtype: float64 description: "% labeling against NV3CP protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling. " - name: "BSA" dtype: float64 description: "% labeling against BSA protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling." - name: "K-Ras_G12C" dtype: float64 description: "% labeling against K-Ras_G12C protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling." - name: "NNMT" dtype: float64 description: "% labeling against NNMT protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling." - name: "NUDT7" dtype: float64 description: "% labeling against NUDT7 protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling." - name: "OTUB2" dtype: float64 description: "% labeling against OTUB2 protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling." - name: "PBP_R504C" dtype: float64 description: "% labeling against PBP_R504C protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling." - name: "PCAF" dtype: float64 description: "% labeling against PCAF protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling." - name: "QSOX1" dtype: float64 description: "% labeling against QSOX1 protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling." - name: "USP8" dtype: float64 description: "% labeling against USP8 protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling." - name: "NV3CP_DL" dtype: float64 description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)." - name: "BSA_DL" dtype: float64 description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)." - name: "K-Ras_G12C_DL" dtype: float64 description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)." - name: "NNMT_DL" dtype: float64 description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)." - name: "NUDT7_DL" dtype: float64 description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)." - name: "OTUB2_DL" dtype: float64 description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)." - name: "PBP_R504C_DL" dtype: float64 description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)." - name: "PCAF_DL" dtype: float64 description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)." - name: "QSOX1_DL" dtype: float64 description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)." - name: "USP8_DL" dtype: float64 description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)." - name: "Original_NUDT7" dtype: float64 description: "% compound labeling of NUDT7 with 5 compounds per well. Original columns is the original meassurement and is compared to a repetition that took place at least one year later (Repeat columns)." - name: "Repeat_5_per_well_NUDT7" dtype: float64 description: "% compound labeling of NUDT7 with 5 compounds per well that took place at least one year after the Original measurement." - name: "Repeat_1_per_well_NUDT7" dtype: float64 description: "% compound labeling of NUDT7 with 1 compound per well, alone with the protein. These measurements took place at least one year after the Original measurement." - config_name: proteins features: - name: "Uniprot" dtype: string description: "Uniprot ID for proteins" - name: "Symbol" dtype: string description: "Protein type identifier" - name: "Sequence" dtype: string description: "Peptides detected by isoTOP-ABPP with NUDT7-COV-1 and OTUB2-COV-1" - name: "Mod_Sites_NUDT7" dtype: string description: "Modified sites detected by isoTOP-ABPP with NUDT7-COV-1" - name: "Ratio_NUDT7" dtype: string description: "Ratio indicates the competition ratio between compound treated and untreated samples - where a ratio of 1 means no competition, and higher ratios may indicate probe labeling." - name: "Mod_Sites_OTUB2" dtype: string description: "Modified sites detected by isoTOP-ABPP with OTUB2-COV-1" - name: "Ratio_OTUB2" dtype: string description: "Ratio indicates the competition ratio between compound treated and untreated samples - where a ratio of 1 means no competition, and higher ratios may indicate probe labeling." ---