Datasets:
inchikey stringlengths 27 27 | target_uniprot stringclasses 1
value | consensus_p_activity float64 1.6 17.3 | consensus_value_nm float64 0 25M | n_records_used int64 1 281 | n_sources int64 1 5 | spread_log float64 0 8.54 ⌀ | p_min float64 1.08 17.3 | p_max float64 1.6 17.3 | p_std float64 0 3 | agreement stringclasses 4
values |
|---|---|---|---|---|---|---|---|---|---|---|
AAAAZQPHATYWOK-JXMROGBWSA-N | P00533 | 6.725842 | 188 | 1 | 1 | null | 6.725842 | 6.725842 | 0 | single |
AAALVYBICLMAMA-UHFFFAOYSA-N | P00533 | 6.522879 | 300 | 3 | 1 | 0.273001 | 6.522879 | 6.79588 | 0.128694 | strong |
AABTVDZTFBSBKN-UHFFFAOYSA-N | P00533 | 5.567744 | 2,705.549852 | 2 | 1 | 0.706149 | 5.21467 | 5.920819 | 0.353074 | moderate |
AAFHSECTTHOVFV-UHFFFAOYSA-N | P00533 | 6.320572 | 478 | 1 | 1 | null | 6.320572 | 6.320572 | 0 | single |
AAGKMGNYUYCEPD-UHFFFAOYSA-N | P00533 | 8.537602 | 2.9 | 1 | 1 | null | 8.537602 | 8.537602 | 0 | single |
AAGOVSWSOCZTHE-UHFFFAOYSA-N | P00533 | 8.460409 | 3.464102 | 4 | 1 | 0.90309 | 8.09691 | 9 | 0.325324 | moderate |
AAHKGRWRYBCWDL-UHFFFAOYSA-N | P00533 | 5.853872 | 1,400 | 1 | 1 | null | 5.853872 | 5.853872 | 0 | single |
AAKINVLWVHDFDQ-MHZLTWQESA-N | P00533 | 7.721246 | 19 | 1 | 1 | null | 7.721246 | 7.721246 | 0 | single |
AAKJLRGGTJKAMG-UHFFFAOYSA-N | P00533 | 7.522879 | 30 | 214 | 4 | 7.161884 | 3.375718 | 10.537602 | 1.221351 | weak |
AALMZTNNZVHOAS-UHFFFAOYSA-N | P00533 | 4.739929 | 18,200 | 1 | 1 | null | 4.739929 | 4.739929 | 0 | single |
AALSIMHTWOFTTB-UHFFFAOYSA-N | P00533 | 8.045757 | 9 | 1 | 1 | null | 8.045757 | 8.045757 | 0 | single |
AAOSTHUYAHBMNL-UHFFFAOYSA-N | P00533 | 7.886057 | 13 | 1 | 1 | null | 7.886057 | 7.886057 | 0 | single |
AARBVSHAOOSSTN-CQSZACIVSA-N | P00533 | 8.154902 | 7 | 1 | 1 | null | 8.154902 | 8.154902 | 0 | single |
AARRKLWESWJSEE-UHFFFAOYSA-N | P00533 | 8 | 10 | 1 | 1 | null | 8 | 8 | 0 | single |
AASJSIBMAXVMRQ-RUDMXATFSA-N | P00533 | 7.259637 | 55 | 3 | 1 | 1 | 6.259637 | 7.259637 | 0.471405 | weak |
AATOPLAJLQECRD-UHFFFAOYSA-N | P00533 | 5.573489 | 2,670 | 1 | 1 | null | 5.573489 | 5.573489 | 0 | single |
AAVGHUCVRHUVEM-UHFFFAOYSA-N | P00533 | 5.032265 | 9,284 | 1 | 1 | null | 5.032265 | 5.032265 | 0 | single |
AAXFDDOSGVAGJZ-UHFFFAOYSA-N | P00533 | 5.830326 | 1,478 | 1 | 1 | null | 5.830326 | 5.830326 | 0 | single |
AAXJTXUUVCETME-UHFFFAOYSA-N | P00533 | 6.468521 | 340 | 1 | 1 | null | 6.468521 | 6.468521 | 0 | single |
ABAPXGKEVNECFX-UHFFFAOYSA-N | P00533 | 5.259637 | 5,500 | 2 | 1 | 0 | 5.259637 | 5.259637 | 0 | strong |
ABDIOQXDBJMGHB-QPJJXVBHSA-N | P00533 | 6.508638 | 310 | 7 | 1 | 3.920857 | 3.5086 | 7.429457 | 1.171585 | weak |
ABEFFRUFIXRFOH-SNAWJCMRSA-N | P00533 | 6.560667 | 275 | 1 | 1 | null | 6.560667 | 6.560667 | 0 | single |
ABEGFBRZNZWQBS-UHFFFAOYSA-N | P00533 | 7.09691 | 80 | 2 | 1 | 2 | 6.09691 | 8.09691 | 1 | weak |
ABEGTFCLSXRJQE-UHFFFAOYSA-N | P00533 | 6.171985 | 673 | 3 | 1 | 1.325248 | 5.229148 | 6.554396 | 0.556922 | weak |
ABGXDJDXYCHCQN-UHFFFAOYSA-N | P00533 | 6.790305 | 162.067023 | 2 | 1 | 0.085346 | 6.747632 | 6.832978 | 0.042673 | strong |
ABHDYLBMXLXCKE-UHFFFAOYSA-N | P00533 | 7.136677 | 73 | 3 | 1 | 0.714287 | 6.694649 | 7.408935 | 0.294339 | moderate |
ABKLKGFJNJSOHF-UHFFFAOYSA-N | P00533 | 6.167491 | 680 | 1 | 1 | null | 6.167491 | 6.167491 | 0 | single |
ABNJTLJOBGFVGE-UHFFFAOYSA-N | P00533 | 8.694649 | 2.02 | 1 | 1 | null | 8.694649 | 8.694649 | 0 | single |
ABNRNBDSPMGJBS-RUZDIDTESA-N | P00533 | 7.39794 | 40 | 1 | 1 | null | 7.39794 | 7.39794 | 0 | single |
ABOUXXMKTJTICI-UHFFFAOYSA-N | P00533 | 4.247952 | 56,500 | 1 | 1 | null | 4.247952 | 4.247952 | 0 | single |
ABRYZACBGXFEHT-UHFFFAOYSA-N | P00533 | 6.772113 | 169 | 3 | 1 | 1.959057 | 5.249955 | 7.209012 | 0.839692 | weak |
ABTHBGGHEGAVLT-UHFFFAOYSA-N | P00533 | 6.992538 | 101.732984 | 2 | 1 | 2.349906 | 5.817585 | 8.167491 | 1.174953 | weak |
ABWOJCSTHNOIOW-UHFFFAOYSA-N | P00533 | 5.823909 | 1,500 | 1 | 1 | null | 5.823909 | 5.823909 | 0 | single |
ABXZGIQHNLYSJX-UHFFFAOYSA-N | P00533 | 5.329754 | 4,680 | 1 | 1 | null | 5.329754 | 5.329754 | 0 | single |
ACAARKVFRVCUMK-UHFFFAOYSA-N | P00533 | 8.141998 | 7.211103 | 2 | 1 | 0.511883 | 7.886057 | 8.39794 | 0.255942 | moderate |
ACALVKSHYQWUFA-UHFFFAOYSA-N | P00533 | 7.185752 | 65.2 | 1 | 1 | null | 7.185752 | 7.185752 | 0 | single |
ACBZKZLKNFTGLR-UHFFFAOYSA-N | P00533 | 5.4698 | 3,390 | 1 | 1 | null | 5.4698 | 5.4698 | 0 | single |
ACFWCPZFEIDRAM-UHFFFAOYSA-N | P00533 | 9 | 1 | 1 | 1 | null | 9 | 9 | 0 | single |
ACGSIOSESQWBFI-UHFFFAOYSA-N | P00533 | 7.259637 | 55 | 1 | 1 | null | 7.259637 | 7.259637 | 0 | single |
ACGUYXCXAPNIKK-UHFFFAOYSA-N | P00533 | 6.12575 | 748.6 | 1 | 1 | null | 6.12575 | 6.12575 | 0 | single |
ACJRYIMGNWBLFL-UHFFFAOYSA-N | P00533 | 6.026872 | 940 | 1 | 1 | null | 6.026872 | 6.026872 | 0 | single |
ACNCHXYXMGKUMM-JPGODEOUSA-N | P00533 | 8.39794 | 4 | 1 | 1 | null | 8.39794 | 8.39794 | 0 | single |
ACNOKHXCQQGNOV-VHUAAIQRSA-N | P00533 | 4.455932 | 35,000 | 1 | 1 | null | 4.455932 | 4.455932 | 0 | single |
ACNYXAIBELJFSP-JLHYYAGUSA-N | P00533 | 7.989405 | 10.246951 | 2 | 1 | 0.330993 | 7.823909 | 8.154902 | 0.165497 | strong |
ACOOGNWCLUIBMF-UHFFFAOYSA-N | P00533 | 6.061981 | 867 | 1 | 1 | null | 6.061981 | 6.061981 | 0 | single |
ACQGRWSJSVUXTG-UHFFFAOYSA-N | P00533 | 6.79588 | 160 | 6 | 1 | 1.234083 | 6.619789 | 7.853872 | 0.414612 | weak |
ACQNKROPLBLPOF-UHFFFAOYSA-N | P00533 | 5.915066 | 1,216 | 1 | 1 | null | 5.915066 | 5.915066 | 0 | single |
ACQVYHSWYYIBOX-UHFFFAOYSA-N | P00533 | 7.728158 | 18.7 | 5 | 1 | 1.099508 | 6.997402 | 8.09691 | 0.496147 | weak |
ACRYWRNKSAEMCO-SANMLTNESA-N | P00533 | 8.522879 | 3 | 1 | 1 | null | 8.522879 | 8.522879 | 0 | single |
ACTNABQUCQIOKX-FQEVSTJZSA-N | P00533 | 6.793174 | 161 | 1 | 1 | null | 6.793174 | 6.793174 | 0 | single |
ACTXRPZBCPTJSQ-UHFFFAOYSA-N | P00533 | 6.978811 | 105 | 1 | 1 | null | 6.978811 | 6.978811 | 0 | single |
ACVULHIFDOOBFE-UHFFFAOYSA-N | P00533 | 5.31 | 4,897.79 | 1 | 1 | null | 5.31 | 5.31 | 0 | single |
ACYJDUIZLTVDAK-UHFFFAOYSA-N | P00533 | 7.197226 | 63.5 | 1 | 1 | null | 7.197226 | 7.197226 | 0 | single |
ACZLAVUSXSLQRQ-OAQYLSRUSA-N | P00533 | 7.175041 | 66.828138 | 2 | 1 | 0.965073 | 6.692504 | 7.657577 | 0.482537 | moderate |
ACZNHAVSSIJYSL-BHGWPJFGSA-N | P00533 | 6.065502 | 860 | 3 | 1 | 0.293343 | 5.950782 | 6.244125 | 0.1207 | strong |
ADAREYJDNCHIMX-KPKJPENVSA-N | P00533 | 5.443697 | 3,600 | 3 | 1 | 0.980977 | 5.173925 | 6.154902 | 0.413777 | moderate |
ADCPOYAOTABVFQ-TVHRLVRESA-N | P00533 | 5.739254 | 1,822.827474 | 4 | 1 | 1.194841 | 4.97265 | 6.167491 | 0.435252 | weak |
ADFNBVCUNARPQJ-UHFFFAOYSA-N | P00533 | 5.657964 | 2,198.044586 | 2 | 1 | 0.069081 | 5.623423 | 5.692504 | 0.03454 | strong |
ADFZKKWKESWUFY-UHFFFAOYSA-N | P00533 | 5.187087 | 6,500 | 1 | 1 | null | 5.187087 | 5.187087 | 0 | single |
ADGFMMGNBWOIFL-UHFFFAOYSA-N | P00533 | 5.12436 | 7,510 | 1 | 1 | null | 5.12436 | 5.12436 | 0 | single |
ADJACMYOQMAGTE-SNAWJCMRSA-N | P00533 | 8.367402 | 4.291387 | 2 | 1 | 1.459015 | 7.637895 | 9.09691 | 0.729508 | weak |
ADKLWTJYNHIZGI-UHFFFAOYSA-N | P00533 | 7.677781 | 21 | 1 | 1 | null | 7.677781 | 7.677781 | 0 | single |
ADLJQEKLAGCZSU-UHFFFAOYSA-N | P00533 | 4.116339 | 76,500 | 1 | 1 | null | 4.116339 | 4.116339 | 0 | single |
ADONFSUERUXDSG-UHFFFAOYSA-N | P00533 | 7.958607 | 11 | 1 | 1 | null | 7.958607 | 7.958607 | 0 | single |
ADQDJQPRNJWPEK-UHFFFAOYSA-N | P00533 | 6.966576 | 108 | 1 | 1 | null | 6.966576 | 6.966576 | 0 | single |
ADQFBAMWKUTCQJ-UHFFFAOYSA-N | P00533 | 8.30103 | 5 | 3 | 1 | 1.910269 | 6.61261 | 8.522879 | 0.853041 | weak |
ADTBZOLAEWCHRQ-UHFFFAOYSA-N | P00533 | 8.346787 | 4.5 | 1 | 1 | null | 8.346787 | 8.346787 | 0 | single |
ADTHOQASRLCLRF-UHFFFAOYSA-N | P00533 | 4.16 | 69,183.1 | 1 | 1 | null | 4.16 | 4.16 | 0 | single |
ADUDQDFGPPCSSS-UHFFFAOYSA-N | P00533 | 6.949981 | 112.206698 | 2 | 1 | 0.499979 | 6.699992 | 7.199971 | 0.249989 | strong |
ADWBIWIWVFJDMV-UHFFFAOYSA-N | P00533 | 6.91364 | 122 | 1 | 1 | null | 6.91364 | 6.91364 | 0 | single |
ADWXQBWYLGYCTA-GNAXCBTBSA-N | P00533 | 7.89279 | 12.8 | 1 | 1 | null | 7.89279 | 7.89279 | 0 | single |
ADWXQBWYLGYCTA-RTLBZRNLSA-N | P00533 | 9.091515 | 0.81 | 1 | 1 | null | 9.091515 | 9.091515 | 0 | single |
ADXSZLCTQCWMTE-UHFFFAOYSA-N | P00533 | 9.920819 | 0.12 | 6 | 1 | 0.829304 | 9.091515 | 9.920819 | 0.309009 | moderate |
ADXUMFJRTDBBMS-UHFFFAOYSA-N | P00533 | 4.982549 | 10,410 | 1 | 1 | null | 4.982549 | 4.982549 | 0 | single |
AEBKFOMFJMJUFH-VPGRUKGMSA-N | P00533 | 7.3437 | 45.321077 | 2 | 1 | 0.482654 | 7.102373 | 7.585027 | 0.241327 | strong |
AEBNZKWTLCUZBW-UHFFFAOYSA-N | P00533 | 8.939713 | 1.148913 | 2 | 1 | 0.037789 | 8.920819 | 8.958607 | 0.018894 | strong |
AECDBHGVIIRMOI-GRGXKFILSA-N | P00533 | 5.260284 | 5,491.812087 | 2 | 2 | 0.047425 | 5.236572 | 5.283997 | 0.023712 | strong |
AEELJIKVLDJGFM-NPJCXYKHSA-N | P00533 | 6.085027 | 822.192192 | 2 | 1 | 1 | 5.585027 | 6.585027 | 0.5 | weak |
AEEPXYZNJPKDOX-XVNBXDOJSA-N | P00533 | 5 | 10,000 | 1 | 1 | null | 5 | 5 | 0 | single |
AEFNXPBFFTWXPE-UHFFFAOYSA-N | P00533 | 6 | 1,000 | 1 | 1 | null | 6 | 6 | 0 | single |
AEFWYAYAEQSTQD-UHFFFAOYSA-N | P00533 | 5.721246 | 1,900 | 3 | 1 | 0.966142 | 5.431798 | 6.39794 | 0.404849 | moderate |
AEGUMSWRCVNPKS-VWLOTQADSA-N | P00533 | 6.443697 | 360 | 1 | 1 | null | 6.443697 | 6.443697 | 0 | single |
AEHRZOAEPAEIFE-UHFFFAOYSA-N | P00533 | 5.619224 | 2,403.122968 | 2 | 1 | 0.719173 | 5.259637 | 5.978811 | 0.359587 | moderate |
AEMMKQSFEPMYMC-UHFFFAOYSA-N | P00533 | 6.229148 | 590 | 1 | 1 | null | 6.229148 | 6.229148 | 0 | single |
AEPDUBSRUBYPPF-UHFFFAOYSA-N | P00533 | 6.511449 | 308 | 3 | 1 | 0.823808 | 5.843754 | 6.667562 | 0.357281 | moderate |
AEPFNBDPODWKEH-UHFFFAOYSA-N | P00533 | 8.309893 | 4.899 | 2 | 1 | 0.000177 | 8.309804 | 8.309981 | 0.000089 | strong |
AERGSELXAOHCKG-UHFFFAOYSA-N | P00533 | 7.040959 | 91 | 1 | 1 | null | 7.040959 | 7.040959 | 0 | single |
AEVLWBNAYZFMNY-UHFFFAOYSA-N | P00533 | 8.522879 | 3 | 3 | 1 | 2.78533 | 6.436519 | 9.221849 | 1.183193 | weak |
AEWHWKPGZKWULH-UHFFFAOYSA-N | P00533 | 4.584026 | 26,060 | 1 | 1 | null | 4.584026 | 4.584026 | 0 | single |
AEYPTUROGFRRAO-OSHKRJKKSA-N | P00533 | 7.447041 | 35.723942 | 4 | 1 | 3.182415 | 6.118615 | 9.30103 | 1.457817 | weak |
AEZNBDUDPANFNW-UHFFFAOYSA-N | P00533 | 7.657577 | 22 | 1 | 1 | null | 7.657577 | 7.657577 | 0 | single |
AEZTXQUOYDPDMM-RIBGEGAISA-N | P00533 | 8.349485 | 4.472136 | 2 | 1 | 0.09691 | 8.30103 | 8.39794 | 0.048455 | strong |
AEZUIGRHDSRYGK-ONNFQVAWSA-N | P00533 | 5.055517 | 8,800 | 3 | 1 | 0.272187 | 4.787812 | 5.06 | 0.127267 | strong |
AFFKVDJTIGAMHF-UHFFFAOYSA-N | P00533 | 9.638272 | 0.23 | 1 | 1 | null | 9.638272 | 9.638272 | 0 | single |
AFGNZVNCHBBTQP-DEOSSOPVSA-N | P00533 | 6.38405 | 413 | 1 | 1 | null | 6.38405 | 6.38405 | 0 | single |
AFHOQQGQXAYFJR-PSWAGMNNSA-N | P00533 | 7.18822 | 64.830548 | 2 | 1 | 2.669317 | 5.853562 | 8.522879 | 1.334658 | weak |
AFIJGEFBZOCXKC-UHFFFAOYSA-N | P00533 | 5.66354 | 2,170 | 1 | 1 | null | 5.66354 | 5.66354 | 0 | single |
AFIJTZLVCCKWKO-UHFFFAOYSA-N | P00533 | 9.154902 | 0.7 | 3 | 1 | 2.016337 | 7.205512 | 9.221849 | 0.93513 | weak |
AFISYERGFLOUQT-FMIVXFBMSA-N | P00533 | 6.207608 | 620 | 2 | 1 | 0 | 6.207608 | 6.207608 | 0 | strong |
AFJGGZNITGUTBL-UHFFFAOYSA-N | P00533 | 6.830914 | 147.6 | 1 | 1 | null | 6.830914 | 6.830914 | 0 | single |
End of preview. Expand in Data Studio
ProvBench — EGFR Bioactivity (provenance-preserving, multi-source)
A curated catalog of EGFR (UniProt P00533, ChEMBL CHEMBL203) IC50/Ki bioactivity, built to demonstrate rigorous data provenance, metadata cataloging, and multi-source harmonization.
- 28689 original measurements preserved (link-tracked, never deleted)
- 15507 unique compounds (standardized; joined on standard InChIKey)
- 11107 compound/target consensus values
- Upstream sources (via ChEMBL): BindingDB Patent Bioactivity Data, Chemical Probe data from Scientific Literature, DrugMatrix, EUbOPEN Chemogenomic Library Literature Data, PubChem BioAssays, SGC Frankfurt - Donated Chemical Probes, Scientific Literature, SureChEMBL Patent Bioactivity Data
Philosophy: annotate-don't-delete
Every original record is kept and linked to its source. Suspect values are flagged with a
ChEMBL-style validity_flag (e.g. Potential transcription error, Outside typical range), never
silently dropped. The consensus is a transparent median of the exact measurements.
Data quality (Landrum & Riniker, 2024)
Pairwise agreement of repeat measurements under different curation regimes (higher Kendall tau / lower MAE = better):
| curation | n_pairs | Kendall tau | frac >0.3 log | frac >1.0 log | MAE (log) |
|---|---|---|---|---|---|
| minimal | 20398 | 0.3716 | 0.6844 | 0.3745 | 0.9483 |
| maximal | 13255 | 0.401 | 0.6611 | 0.3442 | 0.883 |
| cross_source | 1993 | 0.2854 | 0.7341 | 0.4305 | 1.0506 |
Files
consensus.csv— one harmonized row per (compound, target).source_records.csv— every original measurement with source, flags, and provenance.croissant.json— enriched Croissant v1.1 metadata with PROV-O lineage (HuggingFace's auto-generated Croissant is structurally thin by comparison).provenance.json— W3C PROV document of the curation chain.
Provenance & licensing
Derived from ChEMBL (CC BY-SA 3.0) which aggregates the upstream sources listed above. Curation/QC methodology follows Landrum & Riniker (2024), J. Chem. Inf. Model., DOI 10.1021/acs.jcim.4c00049.
Built by Nitin Singh — code: https://github.com/NI3singh/provbench-bioactivity-catalog
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