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Articleid 9094

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Replicase polyprotein 1ab


(2019-nCoV)
BDBM442799
PNG
(RS102859)
Show SMILES FC(F)(F)c1ccc(CCN2CCC3(CC2)OC(=O)Nc2ccccc32)cc1
Show InChI InChI=1S/C21H21F3N2O2/c22-21(23,24)16-7-5-15(6-8-16)9-12-26-13-10-20(11-14-26)17-3-1-2-4-18(17)25-19(27)28-20/h1-8H,9-14H2,(H,25,27)
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Article
n/an/an/an/a 1.98E+4n/an/an/an/a



Center for Free-Electron Laser Science



Assay Description
Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.11.12.378422
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM24654
PNG
(4-N-(2,6-dichlorobenzene)-3-N-(piperidin-4-yl)-1H-...)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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Article
n/an/an/an/a 2.52E+4n/an/an/an/a



Center for Free-Electron Laser Science



Assay Description
Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.11.12.378422
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50083351
PNG
((+/-)-[2-(4-benzylpiperidino)-1-(4-hydroxyphenyl)-...)
Show SMILES CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3
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Article
n/an/an/an/a 3.93E+4n/an/an/an/a



Center for Free-Electron Laser Science



Assay Description
Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.11.12.378422
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50399407
PNG
(CHEMBL2178284 | MUT056399)
Show SMILES CCc1cc(O)c(Oc2ccc(cc2F)C(N)=O)cc1F
Show InChI InChI=1S/C15H13F2NO3/c1-2-8-6-12(19)14(7-10(8)16)21-13-4-3-9(15(18)20)5-11(13)17/h3-7,19H,2H2,1H3,(H2,18,20)
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Article
n/an/an/an/a 3.82E+4n/an/an/an/a



Center for Free-Electron Laser Science



Assay Description
Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.11.12.378422
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM31090
PNG
((E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-eth...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
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Article
n/an/an/an/a 1.25E+3n/an/an/an/a



Center for Free-Electron Laser Science



Assay Description
Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.11.12.378422
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM442751
PNG
(Triglycidyl isocyanurate)
Show SMILES O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1
Show InChI InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2
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Article
n/an/an/an/a 3.00E+4n/an/an/an/a



Center for Free-Electron Laser Science



Assay Description
Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.11.12.378422
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM442750
PNG
(Isofloxythepin)
Show SMILES CC(C)c1ccc2Sc3cc(F)ccc3CC(N3CCN(CCO)CC3)c2c1
Show InChI InChI=1S/C23H29FN2OS/c1-16(2)17-4-6-22-20(13-17)21(26-9-7-25(8-10-26)11-12-27)14-18-3-5-19(24)15-23(18)28-22/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3
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Article
n/an/an/an/a 4.80E+3n/an/an/an/a



Center for Free-Electron Laser Science



Assay Description
Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.11.12.378422
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50084655
PNG
(CHEMBL92708 | Z-Leu-Nle-CHO | [(S)-1-((S)-1-Formyl...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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Article
n/an/an/an/a<1.56E+3n/an/an/an/a



Center for Free-Electron Laser Science



Assay Description
Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.11.12.378422
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM442744
PNG
(Tolperisone)
Show SMILES CC(CN1CCCCC1)C(=O)c1ccc(C)cc1
Show InChI InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3
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Article
n/an/an/an/a 1.92E+4n/an/an/an/a



Center for Free-Electron Laser Science



Assay Description
Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...


bioRxiv 2020: (2020)


Article DOI: 10.1101/2020.11.12.378422
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%