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Compile Data Set for Download or QSAR

Found 294 hits with Last Name = 'shinn' and Initial = 'p'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302984
PNG
(6-(benzo[d][1,3]dioxol-5-yl)-N-(furan-3-ylmethyl)q...)
Show SMILES C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)c1ccoc1
Show InChI InChI=1S/C20H15N3O3/c1-3-17-16(20(23-11-22-17)21-9-13-5-6-24-10-13)7-14(1)15-2-4-18-19(8-15)26-12-25-18/h1-8,10-11H,9,12H2,(H,21,22,23)
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n/an/a 63n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302986
PNG
(6-(benzo[d][1,3]dioxol-5-yl)-N-(thiophen-2-ylmethy...)
Show SMILES C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)c1cccs1
Show InChI InChI=1S/C20H15N3O2S/c1-2-15(26-7-1)10-21-20-16-8-13(3-5-17(16)22-11-23-20)14-4-6-18-19(9-14)25-12-24-18/h1-9,11H,10,12H2,(H,21,22,23)
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n/an/a 63n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302982
PNG
(6-(benzo[d][1,3]dioxol-5-yl)-N-(pyridin-3-ylmethyl...)
Show SMILES C(Nc1ncnc2ccc(cc12)-c1ccc2OCOc2c1)c1cccnc1
Show InChI InChI=1S/C21H16N4O2/c1-2-14(10-22-7-1)11-23-21-17-8-15(3-5-18(17)24-12-25-21)16-4-6-19-20(9-16)27-13-26-19/h1-10,12H,11,13H2,(H,23,24,25)
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n/an/a 100n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302994
PNG
(6-(furan-2-yl)-N-(furan-3-ylmethyl)quinazolin-4-am...)
Show SMILES C(Nc1ncnc2ccc(cc12)-c1ccco1)c1ccoc1
Show InChI InChI=1S/C17H13N3O2/c1-2-16(22-6-1)13-3-4-15-14(8-13)17(20-11-19-15)18-9-12-5-7-21-10-12/h1-8,10-11H,9H2,(H,18,19,20)
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n/an/a 111n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302983
PNG
(6-(benzo[d][1,3]dioxol-5-yl)-N-(3-fluorobenzyl)qui...)
Show SMILES Fc1cccc(CNc2ncnc3ccc(cc23)-c2ccc3OCOc3c2)c1
Show InChI InChI=1S/C22H16FN3O2/c23-17-3-1-2-14(8-17)11-24-22-18-9-15(4-6-19(18)25-12-26-22)16-5-7-20-21(10-16)28-13-27-20/h1-10,12H,11,13H2,(H,24,25,26)
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n/an/a 126n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302981
PNG
(6-(benzo[d][1,3]dioxol-5-yl)-N-(3-methylbenzyl)qui...)
Show SMILES Cc1cccc(CNc2ncnc3ccc(cc23)-c2ccc3OCOc3c2)c1
Show InChI InChI=1S/C23H19N3O2/c1-15-3-2-4-16(9-15)12-24-23-19-10-17(5-7-20(19)25-13-26-23)18-6-8-21-22(11-18)28-14-27-21/h2-11,13H,12,14H2,1H3,(H,24,25,26)
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n/an/a 126n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302993
PNG
(CHEMBL566914 | N-(3-fluorobenzyl)-6-(furan-2-yl)qu...)
Show SMILES Fc1cccc(CNc2ncnc3ccc(cc23)-c2ccco2)c1
Show InChI InChI=1S/C19H14FN3O/c20-15-4-1-3-13(9-15)11-21-19-16-10-14(18-5-2-8-24-18)6-7-17(16)22-12-23-19/h1-10,12H,11H2,(H,21,22,23)
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n/an/a 141n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302990
PNG
(6-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-N-(thiophe...)
Show SMILES C(Nc1ncnc2ccc(cc12)-c1ccc2OCCOc2c1)c1cccs1
Show InChI InChI=1S/C21H17N3O2S/c1-2-16(27-9-1)12-22-21-17-10-14(3-5-18(17)23-13-24-21)15-4-6-19-20(11-15)26-8-7-25-19/h1-6,9-11,13H,7-8,12H2,(H,22,23,24)
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n/an/a 141n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50303000
PNG
(6-(3,5-dimethylisoxazol-4-yl)-N-(thiophen-2-ylmeth...)
Show SMILES Cc1noc(C)c1-c1ccc2ncnc(NCc3cccs3)c2c1
Show InChI InChI=1S/C18H16N4OS/c1-11-17(12(2)23-22-11)13-5-6-16-15(8-13)18(21-10-20-16)19-9-14-4-3-7-24-14/h3-8,10H,9H2,1-2H3,(H,19,20,21)
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n/an/a 158n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302998
PNG
(6-(3,5-dimethylisoxazol-4-yl)-N-(3-fluorobenzyl)qu...)
Show SMILES Cc1noc(C)c1-c1ccc2ncnc(NCc3cccc(F)c3)c2c1
Show InChI InChI=1S/C20H17FN4O/c1-12-19(13(2)26-25-12)15-6-7-18-17(9-15)20(24-11-23-18)22-10-14-4-3-5-16(21)8-14/h3-9,11H,10H2,1-2H3,(H,22,23,24)
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n/an/a 178n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302985
PNG
(6-(benzo[d][1,3]dioxol-5-yl)-N-((4-methylthiophen-...)
Show SMILES Cc1csc(CNc2ncnc3ccc(cc23)-c2ccc3OCOc3c2)c1
Show InChI InChI=1S/C21H17N3O2S/c1-13-6-16(27-10-13)9-22-21-17-7-14(2-4-18(17)23-11-24-21)15-3-5-19-20(8-15)26-12-25-19/h2-8,10-11H,9,12H2,1H3,(H,22,23,24)
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n/an/a 178n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302991
PNG
(6-(furan-2-yl)-N-(3-methylbenzyl)quinazolin-4-amin...)
Show SMILES Cc1cccc(CNc2ncnc3ccc(cc23)-c2ccco2)c1
Show InChI InChI=1S/C20H17N3O/c1-14-4-2-5-15(10-14)12-21-20-17-11-16(19-6-3-9-24-19)7-8-18(17)22-13-23-20/h2-11,13H,12H2,1H3,(H,21,22,23)
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n/an/a 224n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302995
PNG
(6-(furan-2-yl)-N-(thiophen-2-ylmethyl)quinazolin-4...)
Show SMILES C(Nc1ncnc2ccc(cc12)-c1ccco1)c1cccs1
Show InChI InChI=1S/C17H13N3OS/c1-4-16(21-7-1)12-5-6-15-14(9-12)17(20-11-19-15)18-10-13-3-2-8-22-13/h1-9,11H,10H2,(H,18,19,20)
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n/an/a 250n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50438912
PNG
(CHEMBL1096283 | CVD-0012826 | MAT-POS-1e0c1c67-1 |...)
Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H10F3N5O2/c1-21-12(23)9-11(19-13(21)24)22(2)20-10(18-9)7-3-5-8(6-4-7)14(15,16)17/h3-6H,1-2H3
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n/an/a 260n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302996
PNG
(6-(3,5-dimethylisoxazol-4-yl)-N-(3-methylbenzyl)qu...)
Show SMILES Cc1noc(C)c1-c1ccc2ncnc(NCc3cccc(C)c3)c2c1
Show InChI InChI=1S/C21H20N4O/c1-13-5-4-6-16(9-13)11-22-21-18-10-17(7-8-19(18)23-12-24-21)20-14(2)25-26-15(20)3/h4-10,12H,11H2,1-3H3,(H,22,23,24)
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n/an/a 282n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302988
PNG
(6-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-N-(pyridin...)
Show SMILES C(Nc1ncnc2ccc(cc12)-c1ccc2OCCOc2c1)c1cccnc1
Show InChI InChI=1S/C22H18N4O2/c1-2-15(12-23-7-1)13-24-22-18-10-16(3-5-19(18)25-14-26-22)17-4-6-20-21(11-17)28-9-8-27-20/h1-7,10-12,14H,8-9,13H2,(H,24,25,26)
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n/an/a 447n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302999
PNG
(6-(3,5-dimethylisoxazol-4-yl)-N-((4-methylthiophen...)
Show SMILES Cc1csc(CNc2ncnc3ccc(cc23)-c2c(C)noc2C)c1
Show InChI InChI=1S/C19H18N4OS/c1-11-6-15(25-9-11)8-20-19-16-7-14(4-5-17(16)21-10-22-19)18-12(2)23-24-13(18)3/h4-7,9-10H,8H2,1-3H3,(H,20,21,22)
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n/an/a 501n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302989
PNG
(6-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-N-((4-meth...)
Show SMILES Cc1csc(CNc2ncnc3ccc(cc23)-c2ccc3OCCOc3c2)c1
Show InChI InChI=1S/C22H19N3O2S/c1-14-8-17(28-12-14)11-23-22-18-9-15(2-4-19(18)24-13-25-22)16-3-5-20-21(10-16)27-7-6-26-20/h2-5,8-10,12-13H,6-7,11H2,1H3,(H,23,24,25)
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n/an/a 501n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302987
PNG
(6-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-N-(3-methy...)
Show SMILES Cc1cccc(CNc2ncnc3ccc(cc23)-c2ccc3OCCOc3c2)c1
Show InChI InChI=1S/C24H21N3O2/c1-16-3-2-4-17(11-16)14-25-24-20-12-18(5-7-21(20)26-15-27-24)19-6-8-22-23(13-19)29-10-9-28-22/h2-8,11-13,15H,9-10,14H2,1H3,(H,25,26,27)
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n/an/a 631n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302977
PNG
(CHEMBL568169 | N-(3-fluorobenzyl)-6-(3-methoxyphen...)
Show SMILES COc1cccc(c1)-c1ccc2ncnc(NCc3cccc(F)c3)c2c1
Show InChI InChI=1S/C22H18FN3O/c1-27-19-7-3-5-16(11-19)17-8-9-21-20(12-17)22(26-14-25-21)24-13-15-4-2-6-18(23)10-15/h2-12,14H,13H2,1H3,(H,24,25,26)
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n/an/a 708n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302992
PNG
(6-(furan-2-yl)-N-(pyridin-3-ylmethyl)quinazolin-4-...)
Show SMILES C(Nc1ncnc2ccc(cc12)-c1ccco1)c1cccnc1
Show InChI InChI=1S/C18H14N4O/c1-3-13(10-19-7-1)11-20-18-15-9-14(17-4-2-8-23-17)5-6-16(15)21-12-22-18/h1-10,12H,11H2,(H,20,21,22)
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n/an/a 794n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302980
PNG
(6-(3-methoxyphenyl)-N-(thiophen-2-ylmethyl)quinazo...)
Show SMILES COc1cccc(c1)-c1ccc2ncnc(NCc3cccs3)c2c1
Show InChI InChI=1S/C20H17N3OS/c1-24-16-5-2-4-14(10-16)15-7-8-19-18(11-15)20(23-13-22-19)21-12-17-6-3-9-25-17/h2-11,13H,12H2,1H3,(H,21,22,23)
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n/an/a 891n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302997
PNG
(6-(3,5-dimethylisoxazol-4-yl)-N-(pyridin-3-ylmethy...)
Show SMILES Cc1noc(C)c1-c1ccc2ncnc(NCc3cccnc3)c2c1
Show InChI InChI=1S/C19H17N5O/c1-12-18(13(2)25-24-12)15-5-6-17-16(8-15)19(23-11-22-17)21-10-14-4-3-7-20-9-14/h3-9,11H,10H2,1-2H3,(H,21,22,23)
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n/an/a 891n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302978
PNG
(CHEMBL582794 | N-(furan-3-ylmethyl)-6-(3-methoxyph...)
Show SMILES COc1cccc(c1)-c1ccc2ncnc(NCc3ccoc3)c2c1
Show InChI InChI=1S/C20H17N3O2/c1-24-17-4-2-3-15(9-17)16-5-6-19-18(10-16)20(23-13-22-19)21-11-14-7-8-25-12-14/h2-10,12-13H,11H2,1H3,(H,21,22,23)
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n/an/a 1.00E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302979
PNG
(6-(3-methoxyphenyl)-N-((4-methylthiophen-2-yl)meth...)
Show SMILES COc1cccc(c1)-c1ccc2ncnc(NCc3cc(C)cs3)c2c1
Show InChI InChI=1S/C21H19N3OS/c1-14-8-18(26-12-14)11-22-21-19-10-16(6-7-20(19)23-13-24-21)15-4-3-5-17(9-15)25-2/h3-10,12-13H,11H2,1-2H3,(H,22,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302975
PNG
(6-(3-methoxyphenyl)-N-(3-methylbenzyl)quinazolin-4...)
Show SMILES COc1cccc(c1)-c1ccc2ncnc(NCc3cccc(C)c3)c2c1
Show InChI InChI=1S/C23H21N3O/c1-16-5-3-6-17(11-16)14-24-23-21-13-19(9-10-22(21)25-15-26-23)18-7-4-8-20(12-18)27-2/h3-13,15H,14H2,1-2H3,(H,24,25,26)
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n/an/a 1.12E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420306
PNG
(DA-3003-1)
Show SMILES ClC1=C(NCCN2CCOCC2)C(=O)c2ncccc2C1=O |c:1|
Show InChI InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2
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n/an/a 2.63E+3n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420299
PNG
(Hydroxocobalamin)
Show SMILES CC(CNC(=O)CCC1(C)C(CC(N)=O)C2[N-]C1=C(C)C1=NC(=CC3=NC(=C(C)C4=NC2(C)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C1CCC(N)=O)OP([O-])(=O)OC1C(CO)OC(C1O)n1cnc2cc(C)c(C)cc12 |w:23.24,18.19,27.28,t:21,25,30|
Show InChI InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86)/p-2
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n/an/a 3.29E+3n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK4


(Homo sapiens (Human))
BDBM50302976
PNG
(6-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)quinazol...)
Show SMILES COc1cccc(c1)-c1ccc2ncnc(NCc3cccnc3)c2c1
Show InChI InChI=1S/C21H18N4O/c1-26-18-6-2-5-16(10-18)17-7-8-20-19(11-17)21(25-14-24-20)23-13-15-4-3-9-22-12-15/h2-12,14H,13H2,1H3,(H,23,24,25)
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n/an/a 3.55E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clk4


Bioorg Med Chem Lett 19: 6700-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.121
BindingDB Entry DOI: 10.7270/Q2S46S1C
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50000029
PNG
(4-Methyl-8-{4-methyl-3-[3-(3-{3-[2-methyl-5-(4,6,8...)
Show SMILES Cc1ccc(cc1NC(=O)c1cccc(NC(=O)Nc2cccc(c2)C(=O)Nc2cc(ccc2C)C(=O)Nc2ccc(c3cc(cc(c23)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c1)C(=O)Nc1ccc(c2cc(cc(c12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O
Show InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/p-6
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n/an/a 6.50E+3n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM228619
PNG
(US9345789, Z-DEVD-FMK)
Show SMILES COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)OC)C(=O)CF
Show InChI InChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)/t19-,20-,21-,26-/m0/s1
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n/an/a 6.81E+3n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420307
PNG
(CAY-10581)
Show SMILES CC1(C)OC2=C(C(NCc3ccccc3)C1O)C(=O)c1ccccc1C2=O |c:4|
Show InChI InChI=1S/C22H21NO4/c1-22(2)21(26)17(23-12-13-8-4-3-5-9-13)16-18(24)14-10-6-7-11-15(14)19(25)20(16)27-22/h3-11,17,21,23,26H,12H2,1-2H3
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n/an/a 9.20E+3n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420304
PNG
(LLL-12)
Show SMILES NS(=O)(=O)c1cccc2C(=O)c3c(O)cccc3C(=O)c12
Show InChI InChI=1S/C14H9NO5S/c15-21(19,20)10-6-2-4-8-12(10)14(18)7-3-1-5-9(16)11(7)13(8)17/h1-6,16H,(H2,15,19,20)
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n/an/a 9.84E+3n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM59087
PNG
(CHEMBL258765 | Fasca-plysi | Fascaplysin)
Show SMILES O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc34)c12
Show InChI InChI=1S/C18H10N2O/c21-18-13-6-2-4-8-15(13)20-10-9-12-11-5-1-3-7-14(11)19-16(12)17(18)20/h1-10H/p+1
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n/an/a 9.96E+3n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50240436
PNG
(2-Hydroxy-6-pentadecyl-benzoic acid | 2-hydroxy-6-...)
Show SMILES CCCCCCCCCCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)
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n/an/a 1.10E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420305
PNG
(Z-FA-FM | Z-FA-FMK)
Show SMILES CC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF
Show InChI InChI=1S/C21H23FN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)
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n/an/a 1.14E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420309
PNG
(MG-115)
Show SMILES CCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C=O
Show InChI InChI=1S/C25H39N3O5/c1-6-10-20(15-29)26-23(30)21(13-17(2)3)27-24(31)22(14-18(4)5)28-25(32)33-16-19-11-8-7-9-12-19/h7-9,11-12,15,17-18,20-22H,6,10,13-14,16H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)
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n/an/a 1.27E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM81348
PNG
(β-Lapachone (A3) | Beta lapachone | R115 (Rea...)
Show SMILES CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O |c:5|
Show InChI InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
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n/an/a 1.33E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420311
PNG
(Sepantronium bromide)
Show SMILES COCCn1c(C)[n+](Cc2cnccn2)c2c1C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1
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n/an/a 1.36E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50208827
PNG
(2,3-bis(2-hydroxyethylthio)naphthalene-1,4-dione |...)
Show SMILES OCCSC1=C(SCCO)C(=O)c2ccccc2C1=O |c:4|
Show InChI InChI=1S/C14H14O4S2/c15-5-7-19-13-11(17)9-3-1-2-4-10(9)12(18)14(13)20-8-6-16/h1-4,15-16H,5-8H2
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n/an/a 1.79E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420313
PNG
(Vitamin B12)
Show SMILES CC(CNC(=O)CCC1(C)C(CC(N)=O)C2N=C1C(C)=C1N=C(C=C3N=C(C(C)=C4[N-]C2(C)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C1CCC(N)=O)OP([O-])(=O)OC1C(CO)OC(C1O)n1cnc2cc(C)c(C)cc12 |w:23.23,18.19,27.28,c:16,t:22,26|
Show InChI InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86)/p-2
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n/an/a 1.80E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420314
PNG
(4E1-RCat | 4E1RCat)
Show SMILES OC(=O)c1ccc(cc1)N1C(=O)C(=Cc2ccc(o2)-c2ccc(cc2)[N+]([O-])=O)C=C1c1ccccc1 |w:13.14,c:31|
Show InChI InChI=1S/C28H18N2O6/c31-27-21(16-24-14-15-26(36-24)19-6-12-23(13-7-19)30(34)35)17-25(18-4-2-1-3-5-18)29(27)22-10-8-20(9-11-22)28(32)33/h1-17H,(H,32,33)/b21-16+
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n/an/a 1.83E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420325
PNG
(Adomeg-livan | Adomeglivant)
Show SMILES Cc1cc(OC(CCC(F)(F)F)c2ccc(cc2)C(=O)NCCC(O)=O)cc(C)c1-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)
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n/an/a 1.92E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420315
PNG
(TBB)
Show SMILES Brc1c(Br)c(Br)c2n[nH]nc2c1Br
Show InChI InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)
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n/an/a 2.05E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50248106
PNG
(CHEMBL461101 | ELTROMBOPAG | Eltrombopag olamine)
Show SMILES Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1N=Nc1cccc(-c2cccc(c2)C(O)=O)c1O |w:16.18|
Show InChI InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,28,30H,1-3H3,(H,32,33)
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n/an/a 2.15E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM19992
PNG
(2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...)
Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
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n/an/a 2.15E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM31712
PNG
(HEXACHLOROPHENE | Hexach-lorophene | MLS000028433 ...)
Show SMILES Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
Show InChI InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
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n/an/a 2.15E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.15E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50289149
PNG
(GW305074X | GW5074 | US10570155, GW5074 | US113324...)
Show SMILES Oc1c(Br)cc(C=C2C(=O)Nc3ccc(I)cc23)cc1Br
Show InChI InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)/b10-3+
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n/an/a 2.15E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50127222
PNG
(CHEMBL38508 | GW-0742 | {4-[2-(3-Fluoro-4-trifluor...)
Show SMILES Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(c(F)c1)C(F)(F)F
Show InChI InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
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n/an/a 2.23E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


Article DOI: 10.1101/2020.07.17.207019
BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
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