Datasets:

jablonkagroup
/

potassium_ion_channel_kir2_1_butkiewicz

The Kir2.1 inward-rectifier potassium ion channel is a target in the treatment of cardiovascular, neurological, renal and metabolic disorders. Primary assay AID 1672. Validation screens AID 2032 and AID 463252. Counter screens AID 2105, AID 2345, AID 2236, and AID 2329. The final set of 172 active compounds was constructed subtracting the actives in AID 2105, AID 2345, AID 2236, and AID 2329 from the molecules found active in both, AID 2032 and AID 463252

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License: CC BY 4.0

Dataset Sources

Citation

BibTeX:

@article{Butkiewicz2013,
doi = {10.3390/molecules18010735},
url = {https://doi.org/10.3390/molecules18010735},
year = {2013},
month = jan,
publisher = {{MDPI} {AG}},
volume = {18},
number = {1},
pages = {735--756},
author = {Mariusz Butkiewicz and Edward Lowe and Ralf Mueller
and Jeffrey Mendenhall and Pedro Teixeira and C. Weaver and Jens Meiler},
title = {Benchmarking Ligand-Based Virtual High-Throughput Screening
with the {PubChem} Database},
journal = {Molecules}}
@article{Kim2018,
doi = {10.1093/nar/gky1033},
url = {https://doi.org/10.1093/nar/gky1033},
year = {2018},
month = oct,
publisher = {Oxford University Press ({OUP})},
volume = {47},
number = {D1},
pages = {D1102--D1109},
author = {Sunghwan Kim and Jie Chen and Tiejun Cheng and Asta Gindulyte
and Jia He and Siqian He and Qingliang Li and Benjamin A Shoemaker
and Paul A Thiessen and Bo Yu and Leonid Zaslavsky and Jian Zhang
and Evan E Bolton},
title = {{PubChem} 2019 update: improved access to chemical data},
journal = {Nucleic Acids Research}}
@article{Butkiewicz2017,
doi = {},
url = {https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5962024/},
year = {2017},
publisher = {Chem Inform},
volume = {3},
number = {1},
author = {Butkiewicz, M. and Wang, Y. and Bryant, S. H.
and Lowe, E. W. and Weaver, D. C. and Meiler, J.},
title = {{H}igh-{T}hroughput {S}creening {A}ssay {D}atasets
from the {P}ub{C}hem {D}atabase}},
journal = {Chemical Science}}

Downloads last month: 12

Size of downloaded dataset files:

642 MB

Size of the auto-converted Parquet files:

642 MB

Number of rows:

6,632,846

text stringlengths 90 296	input stringlengths 90 296	answer_choices sequencelengths 0 0	correct_output_index float64
The molecule with the SMILES representation of S(CCN1CCOCC1)c1nc2n(c3c(c2nn1)cccc3)CCC is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of S(CCN1CCOCC1)c1nc2n(c3c(c2nn1)cccc3)CCC is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES representation of Clc1c(NC(=O)C\C(=N\NC(=O)c2occc2)C)ccc(Cl)c1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of Clc1c(NC(=O)C\C(=N\NC(=O)c2occc2)C)ccc(Cl)c1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES representation of S(c1oc(nn1)C(N(C)C)CC)CC(=O)Nc1oc(nn1)c1ccccc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of S(c1oc(nn1)C(N(C)C)CC)CC(=O)Nc1oc(nn1)c1ccccc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES representation of o1c(C2Cc3nc(ncc3C(=O)C2)NC(=O)c2occc2)ccc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of o1c(C2Cc3nc(ncc3C(=O)C2)NC(=O)c2occc2)ccc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES representation of S(=O)(=O)(N1CCN(CC1)c1ncccn1)c1ccc(C(C)(C)C)cc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of S(=O)(=O)(N1CCN(CC1)c1ncccn1)c1ccc(C(C)(C)C)cc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES representation of n12nc(c(c1nc(cc2Nc1ccccc1)C)c1ccccc1)C is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of n12nc(c(c1nc(cc2Nc1ccccc1)C)c1ccccc1)C is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES representation of O1C(C(CC(O)=O)C(=O)Nc2c(ccc(c2)C)C)CCC1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of O1C(C(CC(O)=O)C(=O)Nc2c(ccc(c2)C)C)CCC1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES representation of s1c(c2nc(sc2)NC(=O)C)cc([N+]([O-])=O)c1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of s1c(c2nc(sc2)NC(=O)C)cc([N+]([O-])=O)c1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES representation of S(=O)(=O)(Nc1c(OCC)cc(N2CCOCC2)c(OCC)c1)c1c(OC)ccc(NC(=O)C)c1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of S(=O)(=O)(Nc1c(OCC)cc(N2CCOCC2)c(OCC)c1)c1c(OC)ccc(NC(=O)C)c1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES O(c1c(/[nH][nH]c1)=C1\C(O)=C(C(=O)C=C1)C)c1ccc(CCC)cc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES O(c1c(/[nH][nH]c1)=C1\C(O)=C(C(=O)C=C1)C)c1ccc(CCC)cc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES Fc1c(CC(OCC(=O)N2CCc3c2cccc3)=O)cccc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES Fc1c(CC(OCC(=O)N2CCc3c2cccc3)=O)cccc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES S(=O)(=O)(N1CCN(CC1)c1ncnc2sc(c(c12)C)C)CC is not blocker of the potassium ion channel activity.	The molecule with the SMILES S(=O)(=O)(N1CCN(CC1)c1ncnc2sc(c(c12)C)C)CC is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES S(=O)(=O)(N(CC)CC)c1cc2c(C(=O)Nc3c(N4CCCC4)cccc3)cc(=O)[nH]c2cc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES S(=O)(=O)(N(CC)CC)c1cc2c(C(=O)Nc3c(N4CCCC4)cccc3)cc(=O)[nH]c2cc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES representation of O=C(NC(C1C(C1)C(OC)=O)c1ccccc1)C1C(C1)C(NC(OCc1ccccc1)=O)c1ccccc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of O=C(NC(C1C(C1)C(OC)=O)c1ccccc1)C1C(C1)C(NC(OCc1ccccc1)=O)c1ccccc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES Clc1ccc(OCC(=O)Nc2sc(SCC(=O)Nc3scc(n3)C)nn2)cc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES Clc1ccc(OCC(=O)Nc2sc(SCC(=O)Nc3scc(n3)C)nn2)cc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES S(=O)(=O)(Nc1cc(C(=O)N2CCN(CC2)C(OCC)=O)ccc1)c1cc(F)c(F)cc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES S(=O)(=O)(Nc1cc(C(=O)N2CCN(CC2)C(OCC)=O)ccc1)c1cc(F)c(F)cc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES O=C(Nc1cc2nc(n(c2cc1)C)CN1CCCCC1)Cn1nc(c2c(c1=O)cccc2)C is not blocker of the potassium ion channel activity.	The molecule with the SMILES O=C(Nc1cc2nc(n(c2cc1)C)CN1CCCCC1)Cn1nc(c2c(c1=O)cccc2)C is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES O1CCN(CCCNC(=O)NC(C(CC)C)C(OC)=O)CC1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES O1CCN(CCCNC(=O)NC(C(CC)C)C(OC)=O)CC1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES representation of O=C(NC1CC1)C1CCN(CC1)c1nc(nc(c1)C)c1ccccc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of O=C(NC1CC1)C1CCN(CC1)c1nc(nc(c1)C)c1ccccc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES representation of O=C(Nc1ccc(cc1)C)CCc1c(n(nc1C)c1nnc(N2CCCCC2)cc1)C is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of O=C(Nc1ccc(cc1)C)CCc1c(n(nc1C)c1nnc(N2CCCCC2)cc1)C is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES FC(F)(F)Oc1ccc(N\C=C2\CCN(C2=O)c2ncccn2)cc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES FC(F)(F)Oc1ccc(N\C=C2\CCN(C2=O)c2ncccn2)cc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES O=C(N1CCN(CC1)c1ccccc1)Cn1c(nc2c1cccc2)C(O)C is not blocker of the potassium ion channel activity.	The molecule with the SMILES O=C(N1CCN(CC1)c1ccccc1)Cn1c(nc2c1cccc2)C(O)C is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES S(=O)(=O)(N1CCC(NC(=O)c2cccnc2)CC1)c1ccc(OC)cc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES S(=O)(=O)(N1CCC(NC(=O)c2cccnc2)CC1)c1ccc(OC)cc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES n12c(n(c3c1cccc3)Cc1c(cccc1)C)=NCC2 is not blocker of the potassium ion channel activity.	The molecule with the SMILES n12c(n(c3c1cccc3)Cc1c(cccc1)C)=NCC2 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES representation of S(=O)(=O)(N(CC)c1ccccc1)c1ccc(C(=O)N(CCN(C)C)c2sc3c(n2)c(F)cc(F)c3)cc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of S(=O)(=O)(N(CC)c1ccccc1)c1ccc(C(=O)N(CCN(C)C)c2sc3c(n2)c(F)cc(F)c3)cc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES S(=O)(=O)(Nc1cc2OCOc2cc1)c1cc2NC(=O)COc2cc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES S(=O)(=O)(Nc1cc2OCOc2cc1)c1cc2NC(=O)COc2cc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES s1c(c(NN\C=C2\C(=O)C(OC)=CC=C2)cc1)C(OC)=O is not blocker of the potassium ion channel activity.	The molecule with the SMILES s1c(c(NN\C=C2\C(=O)C(OC)=CC=C2)cc1)C(OC)=O is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES representation of Clc1ccc(Cc2oc(nn2)C(=O)N2CCOCC2)cc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of Clc1ccc(Cc2oc(nn2)C(=O)N2CCOCC2)cc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES representation of S(c1n(CCC(O)=O)c(=O)c2sccc2n1)CC(=O)Nc1ccc(OCC)cc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of S(c1n(CCC(O)=O)c(=O)c2sccc2n1)CC(=O)Nc1ccc(OCC)cc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES representation of s1c(c(nc1C)C)C(=O)/C=c1/[nH]c2c(oc1=O)cccc2 is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of s1c(c(nc1C)C)C(=O)/C=c1/[nH]c2c(oc1=O)cccc2 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES N(c1c(c(Nc2cc(ccc2)C)ncc1)C#N)(C)C is not blocker of the potassium ion channel activity.	The molecule with the SMILES N(c1c(c(Nc2cc(ccc2)C)ncc1)C#N)(C)C is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES Fc1ccc(n2nc(c(OCC(=O)Nc3cc(ccc3)C)cc2=O)C(OCC)=O)cc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES Fc1ccc(n2nc(c(OCC(=O)Nc3cc(ccc3)C)cc2=O)C(OCC)=O)cc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES S(CC(=O)Nc1c(n(n(c1=O)c1ccccc1)C)C)c1n(ccn1)C is not blocker of the potassium ion channel activity.	The molecule with the SMILES S(CC(=O)Nc1c(n(n(c1=O)c1ccccc1)C)C)c1n(ccn1)C is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES representation of S(=O)(=O)(N1CCOCC1)c1c(ccc(NC(=O)CSc2nc([nH]n2)N)c1)C is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of S(=O)(=O)(N1CCOCC1)c1c(ccc(NC(=O)CSc2nc([nH]n2)N)c1)C is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES O=C1C(C(Cc2[nH]c(c(c12)C)C(OCCCCC)=O)C)C(OC)=O is not blocker of the potassium ion channel activity.	The molecule with the SMILES O=C1C(C(Cc2[nH]c(c(c12)C)C(OCCCCC)=O)C)C(OC)=O is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES O(c1c(C(N2CCN(CC2)c2ccc(OC)cc2)c2n(nnn2)Cc2occc2)cccc1)C is not blocker of the potassium ion channel activity.	The molecule with the SMILES O(c1c(C(N2CCN(CC2)c2ccc(OC)cc2)c2n(nnn2)Cc2occc2)cccc1)C is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES O=C1N(C(=O)CC1)c1cc(C(=O)Nc2cc3c(C(=O)N(C3=O)C)cc2)ccc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES O=C1N(C(=O)CC1)c1cc(C(=O)Nc2cc3c(C(=O)N(C3=O)C)cc2)ccc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES representation of S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)CCSc2ccccc2)cc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)CCSc2ccccc2)cc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES S(=O)(=O)(Nc1c(OC)cccc1)c1cc2[nH]c(=O)[nH]c2cc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES S(=O)(=O)(Nc1c(OC)cccc1)c1cc2[nH]c(=O)[nH]c2cc1 is not blocker of the potassium ion channel activity.	[]	null
The molecule with the SMILES representation of FC(F)(F)COCc1ccc(cc1)C(=O)NCc1occc1 is not blocker of the potassium ion channel activity.	The molecule with the SMILES representation of FC(F)(F)COCc1ccc(cc1)C(=O)NCc1occc1 is not blocker of the potassium ion channel activity.	[]	null