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PubMed code 10522707

Compile data set for download or QSAR
Found 16 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/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Genome polyprotein


(Human rhinovirus B)
BDBM50081842
PNG
(2-(3-Chloro-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES CC(=O)C(C(=O)OCc1ccccc1)C1=C(Cl)C(=O)c2ccccc2C1=O |c:15|
Show InChI InChI=1S/C21H15ClO5/c1-12(23)16(21(26)27-11-13-7-3-2-4-8-13)17-18(22)20(25)15-10-6-5-9-14(15)19(17)24/h2-10,16H,11H2,1H3
PDB
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n/an/a 700n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against HCMV protease by HPLC assay


Bioorg Med Chem Lett 9: 2863-6 (1999)


BindingDB Entry DOI: 10.7270/Q298867T
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)
BDBM50081846
PNG
(2-(1-Acetyl-2-oxo-propyl)-3-chloro-[1,4]naphthoqui...)
Show SMILES CC(=O)C(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O |c:7|
Show InChI InChI=1S/C15H11ClO4/c1-7(17)11(8(2)18)12-13(16)15(20)10-6-4-3-5-9(10)14(12)19/h3-6,11H,1-2H3
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n/an/a 720n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against HCMV protease by HPLC assay


Bioorg Med Chem Lett 9: 2863-6 (1999)


BindingDB Entry DOI: 10.7270/Q298867T
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)
BDBM50081842
PNG
(2-(3-Chloro-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES CC(=O)C(C(=O)OCc1ccccc1)C1=C(Cl)C(=O)c2ccccc2C1=O |c:15|
Show InChI InChI=1S/C21H15ClO5/c1-12(23)16(21(26)27-11-13-7-3-2-4-8-13)17-18(22)20(25)15-10-6-5-9-14(15)19(17)24/h2-10,16H,11H2,1H3
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n/an/a 730n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against HCMV protease by SPA assay


Bioorg Med Chem Lett 9: 2863-6 (1999)


BindingDB Entry DOI: 10.7270/Q298867T
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)
BDBM50081846
PNG
(2-(1-Acetyl-2-oxo-propyl)-3-chloro-[1,4]naphthoqui...)
Show SMILES CC(=O)C(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O |c:7|
Show InChI InChI=1S/C15H11ClO4/c1-7(17)11(8(2)18)12-13(16)15(20)10-6-4-3-5-9(10)14(12)19/h3-6,11H,1-2H3
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n/an/a 800n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against HCMV protease by SPA assay


Bioorg Med Chem Lett 9: 2863-6 (1999)


BindingDB Entry DOI: 10.7270/Q298867T
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)
BDBM50081843
PNG
(2-(3-Chloro-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES CCOC(=O)C(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O |c:9|
Show InChI InChI=1S/C16H13ClO5/c1-3-22-16(21)11(8(2)18)12-13(17)15(20)10-7-5-4-6-9(10)14(12)19/h4-7,11H,3H2,1-2H3
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n/an/a 1.45E+3n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against HCMV protease by SPA assay


Bioorg Med Chem Lett 9: 2863-6 (1999)


BindingDB Entry DOI: 10.7270/Q298867T
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)
BDBM50081845
PNG
(2-(3-Chloro-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES CC(C)OC(=O)C(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O |c:10|
Show InChI InChI=1S/C17H15ClO5/c1-8(2)23-17(22)12(9(3)19)13-14(18)16(21)11-7-5-4-6-10(11)15(13)20/h4-8,12H,1-3H3
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n/an/a 2.68E+3n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against HCMV protease by SPA assay


Bioorg Med Chem Lett 9: 2863-6 (1999)


BindingDB Entry DOI: 10.7270/Q298867T
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)
BDBM24774
PNG
(2,3-dichloro-1,4-dihydronaphthalene-1,4-dione | 2,...)
Show SMILES ClC1=C(Cl)C(=O)c2ccccc2C1=O |c:1|
Show InChI InChI=1S/C10H4Cl2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H
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n/an/a 3.90E+3n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against HCMV protease by SPA assay


Bioorg Med Chem Lett 9: 2863-6 (1999)


BindingDB Entry DOI: 10.7270/Q298867T
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)
BDBM50081843
PNG
(2-(3-Chloro-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES CCOC(=O)C(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O |c:9|
Show InChI InChI=1S/C16H13ClO5/c1-3-22-16(21)11(8(2)18)12-13(17)15(20)10-7-5-4-6-9(10)14(12)19/h4-7,11H,3H2,1-2H3
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n/an/a 4.80E+3n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against HCMV protease by HPLC assay


Bioorg Med Chem Lett 9: 2863-6 (1999)


BindingDB Entry DOI: 10.7270/Q298867T
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)
BDBM24774
PNG
(2,3-dichloro-1,4-dihydronaphthalene-1,4-dione | 2,...)
Show SMILES ClC1=C(Cl)C(=O)c2ccccc2C1=O |c:1|
Show InChI InChI=1S/C10H4Cl2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H
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n/an/a 5.30E+3n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against HCMV protease by HPLC assay


Bioorg Med Chem Lett 9: 2863-6 (1999)


BindingDB Entry DOI: 10.7270/Q298867T
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)
BDBM50081845
PNG
(2-(3-Chloro-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES CC(C)OC(=O)C(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O |c:10|
Show InChI InChI=1S/C17H15ClO5/c1-8(2)23-17(22)12(9(3)19)13-14(18)16(21)11-7-5-4-6-10(11)15(13)20/h4-8,12H,1-3H3
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n/an/a 9.10E+3n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against HCMV protease by HPLC assay


Bioorg Med Chem Lett 9: 2863-6 (1999)


BindingDB Entry DOI: 10.7270/Q298867T
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)
BDBM50081847
PNG
(2-Chloro-3-(3-cyclohexyl-propyl)-[1,4]naphthoquino...)
Show SMILES Oc1c(Cl)c(C=CCC2CCCCC2)c(O)c2ccccc12 |w:6.6|
Show InChI InChI=1S/C19H21ClO2/c20-17-16(12-6-9-13-7-2-1-3-8-13)18(21)14-10-4-5-11-15(14)19(17)22/h4-6,10-13,21-22H,1-3,7-9H2
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n/an/a 1.24E+4n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against HCMV protease by SPA assay


Bioorg Med Chem Lett 9: 2863-6 (1999)


BindingDB Entry DOI: 10.7270/Q298867T
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50081842
PNG
(2-(3-Chloro-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES CC(=O)C(C(=O)OCc1ccccc1)C1=C(Cl)C(=O)c2ccccc2C1=O |c:15|
Show InChI InChI=1S/C21H15ClO5/c1-12(23)16(21(26)27-11-13-7-3-2-4-8-13)17-18(22)20(25)15-10-6-5-9-14(15)19(17)24/h2-10,16H,11H2,1H3
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n/an/a 3.00E+4n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitoryactivity against human Elastase at 100 microM concentration


Bioorg Med Chem Lett 9: 2863-6 (1999)


BindingDB Entry DOI: 10.7270/Q298867T
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)
BDBM50081850
PNG
(2-Chloro-3-cycloheptyl-[1,4]naphthoquinone | CHEMB...)
Show SMILES ClC1=C(C2CCCCCC2)C(=O)c2ccccc2C1=O |c:1|
Show InChI InChI=1S/C17H17ClO2/c18-15-14(11-7-3-1-2-4-8-11)16(19)12-9-5-6-10-13(12)17(15)20/h5-6,9-11H,1-4,7-8H2
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n/an/a 6.70E+4n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against HCMV protease by SPA assay


Bioorg Med Chem Lett 9: 2863-6 (1999)


BindingDB Entry DOI: 10.7270/Q298867T
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)
BDBM50081848
PNG
(2-Cyclohexyl-3-cyclohexyloxy-[1,4]naphthoquinone |...)
Show SMILES O=C1C(OC2CCCCC2)=C(C2CCCCC2)C(=O)c2ccccc12 |t:10|
Show InChI InChI=1S/C22H26O3/c23-20-17-13-7-8-14-18(17)21(24)22(25-16-11-5-2-6-12-16)19(20)15-9-3-1-4-10-15/h7-8,13-16H,1-6,9-12H2
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n/an/a 1.10E+5n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against HCMV protease by SPA assay


Bioorg Med Chem Lett 9: 2863-6 (1999)


BindingDB Entry DOI: 10.7270/Q298867T
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)
BDBM50081844
PNG
((3-Chloro-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-a...)
Show SMILES COC(=O)CC1=C(Cl)C(=O)c2ccccc2C1=O |c:5|
Show InChI InChI=1S/C13H9ClO4/c1-18-10(15)6-9-11(14)13(17)8-5-3-2-4-7(8)12(9)16/h2-5H,6H2,1H3
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n/an/a 1.48E+5n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against HCMV protease by SPA assay


Bioorg Med Chem Lett 9: 2863-6 (1999)


BindingDB Entry DOI: 10.7270/Q298867T
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)
BDBM50081849
PNG
(2-Chloro-3-(4,4-dimethyl-2,6-dioxo-cyclohexyl)-[1,...)
Show SMILES CC1(C)CC(=O)C(C(=O)C1)C1=C(Cl)C(=O)c2ccccc2C1=O |c:11|
Show InChI InChI=1S/C18H15ClO4/c1-18(2)7-11(20)13(12(21)8-18)14-15(19)17(23)10-6-4-3-5-9(10)16(14)22/h3-6,13H,7-8H2,1-2H3
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n/an/a 1.50E+5n/an/an/an/an/an/a



GlaxoWellcome Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory activity against HCMV protease by SPA assay


Bioorg Med Chem Lett 9: 2863-6 (1999)


BindingDB Entry DOI: 10.7270/Q298867T
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%