metadata
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.