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Compile Data Set for Download or QSAR

Found 47 hits of ki for UniProtKB: P06935   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24732
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C32H48N8O4/c33-18-6-4-12-27(39-29(42)21-23-14-16-25(17-15-23)24-9-2-1-3-10-24)31(44)40-28(13-5-7-19-34)30(43)38-26(22-41)11-8-20-37-32(35)36/h1-3,9-10,14-17,22,26-28H,4-8,11-13,18-21,33-34H2,(H,38,43)(H,39,42)(H,40,44)(H4,35,36,37)/t26-,27-,28-/m0/s1
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PubMed
6 -11.7 32n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24731
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C26H44N8O4/c27-14-6-4-12-21(33-23(36)17-19-9-2-1-3-10-19)25(38)34-22(13-5-7-15-28)24(37)32-20(18-35)11-8-16-31-26(29)30/h1-3,9-10,18,20-22H,4-8,11-17,27-28H2,(H,32,37)(H,33,36)(H,34,38)(H4,29,30,31)/t20-,21-,22-/m0/s1
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PubMed
9 -11.4 51n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24734
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#6]-[#8]-c1cccc(-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O)c1 |r|
Show InChI InChI=1S/C27H46N8O5/c1-40-21-10-6-8-19(16-21)17-24(37)34-22(11-2-4-13-28)26(39)35-23(12-3-5-14-29)25(38)33-20(18-36)9-7-15-32-27(30)31/h6,8,10,16,18,20,22-23H,2-5,7,9,11-15,17,28-29H2,1H3,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/t20-,22-,23-/m0/s1
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11 -11.3 60n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24746
PNG
((2S)-6-amino-N-[(1S)-4-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C25H42N8O4/c26-13-5-4-11-20(32-22(35)16-18-8-2-1-3-9-18)24(37)33-21(12-6-14-27)23(36)31-19(17-34)10-7-15-30-25(28)29/h1-3,8-9,17,19-21H,4-7,10-16,26-27H2,(H,31,36)(H,32,35)(H,33,37)(H4,28,29,30)/t19-,20-,21-/m0/s1
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PubMed
13 -11.2 73n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24739
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#8]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C26H44N8O5/c27-14-6-4-12-21(33-23(36)18-39-20-10-2-1-3-11-20)25(38)34-22(13-5-7-15-28)24(37)32-19(17-35)9-8-16-31-26(29)30/h1-3,10-11,17,19,21-22H,4-9,12-16,18,27-28H2,(H,32,37)(H,33,36)(H,34,38)(H4,29,30,31)/t19-,21-,22-/m0/s1
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19 -10.9 107n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24733
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#6]-[#8]-c1ccc2cc(ccc2c1)-[#6@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C32H50N8O5/c1-21(22-11-12-24-19-26(45-2)14-13-23(24)18-22)29(42)39-28(10-4-6-16-34)31(44)40-27(9-3-5-15-33)30(43)38-25(20-41)8-7-17-37-32(35)36/h11-14,18-21,25,27-28H,3-10,15-17,33-34H2,1-2H3,(H,38,43)(H,39,42)(H,40,44)(H4,35,36,37)/t21-,25-,27-,28-/m0/s1
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20 -10.9 112n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24735
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#7]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C26H45N9O4/c27-14-6-4-12-21(23(37)33-20(18-36)11-8-16-31-25(29)30)34-24(38)22(13-5-7-15-28)35-26(39)32-17-19-9-2-1-3-10-19/h1-3,9-10,18,20-22H,4-8,11-17,27-28H2,(H,33,37)(H,34,38)(H4,29,30,31)(H2,32,35,39)/t20-,21-,22-/m0/s1
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26 -10.8 146n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24741
PNG
((2S)-6-amino-N-[(2S)-5-carbamimidamido-1-oxopentan...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C26H44N10O4/c27-13-5-4-11-21(23(39)34-19(17-37)10-6-14-32-25(28)29)36-24(40)20(12-7-15-33-26(30)31)35-22(38)16-18-8-2-1-3-9-18/h1-3,8-9,17,19-21H,4-7,10-16,27H2,(H,34,39)(H,35,38)(H,36,40)(H4,28,29,32)(H4,30,31,33)/t19-,20-,21-/m0/s1
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28 -10.7 154n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24736
PNG
(Capped tripeptide aldehyde inhibitor, 24 | benzyl ...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#8]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C26H44N8O5/c27-14-6-4-12-21(23(36)32-20(17-35)11-8-16-31-25(29)30)33-24(37)22(13-5-7-15-28)34-26(38)39-18-19-9-2-1-3-10-19/h1-3,9-10,17,20-22H,4-8,11-16,18,27-28H2,(H,32,36)(H,33,37)(H,34,38)(H4,29,30,31)/t20-,21-,22-/m0/s1
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40 -10.5 222n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24728
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-c1ccc2ccccc2c1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C29H44N8O4/c30-15-5-3-11-24(27(40)35-23(19-38)10-7-17-34-29(32)33)37-28(41)25(12-4-6-16-31)36-26(39)22-14-13-20-8-1-2-9-21(20)18-22/h1-2,8-9,13-14,18-19,23-25H,3-7,10-12,15-17,30-31H2,(H,35,40)(H,36,39)(H,37,41)(H4,32,33,34)/t23-,24-,25-/m0/s1
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41 -10.5 231n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24744
PNG
((2S)-N-[(1S)-5-amino-1-{[(2S)-5-carbamimidamido-1-...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C27H46N10O4/c28-14-6-4-12-22(24(40)35-20(18-38)11-8-16-34-27(31)32)37-25(41)21(13-5-7-15-33-26(29)30)36-23(39)17-19-9-2-1-3-10-19/h1-3,9-10,18,20-22H,4-8,11-17,28H2,(H,35,40)(H,36,39)(H,37,41)(H4,29,30,33)(H4,31,32,34)/t20-,21-,22-/m0/s1
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44 -10.4 245n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24742
PNG
((2S)-6-amino-2-[(2S)-5-amino-2-(1-phenylacetamido)...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C25H42N8O4/c26-13-5-4-11-21(23(36)31-19(17-34)10-7-15-30-25(28)29)33-24(37)20(12-6-14-27)32-22(35)16-18-8-2-1-3-9-18/h1-3,8-9,17,19-21H,4-7,10-16,26-27H2,(H,31,36)(H,32,35)(H,33,37)(H4,28,29,30)/t19-,20-,21-/m0/s1
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46 -10.4 255n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24737
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C25H42N8O4/c26-14-6-4-12-20(23(36)31-19(17-34)11-8-16-30-25(28)29)33-24(37)21(13-5-7-15-27)32-22(35)18-9-2-1-3-10-18/h1-3,9-10,17,19-21H,4-8,11-16,26-27H2,(H,31,36)(H,32,35)(H,33,37)(H4,28,29,30)/t19-,20-,21-/m0/s1
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49 -10.4 271n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24748
PNG
((2S)-2-[(2S)-6-amino-2-(1-phenylacetamido)hexanami...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C27H46N10O4/c28-14-6-4-12-21(36-23(39)17-19-9-2-1-3-10-19)25(41)37-22(13-5-7-15-33-26(29)30)24(40)35-20(18-38)11-8-16-34-27(31)32/h1-3,9-10,18,20-22H,4-8,11-17,28H2,(H,35,40)(H,36,39)(H,37,41)(H4,29,30,33)(H4,31,32,34)/t20-,21-,22-/m0/s1
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Article
PubMed
53 -10.3 297n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24745
PNG
((2S)-6-amino-N-[(1S)-4-carbamimidamido-1-{[(2S)-5-...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C26H44N10O4/c27-13-5-4-11-20(35-22(38)16-18-8-2-1-3-9-18)24(40)36-21(12-7-15-33-26(30)31)23(39)34-19(17-37)10-6-14-32-25(28)29/h1-3,8-9,17,19-21H,4-7,10-16,27H2,(H,34,39)(H,35,38)(H,36,40)(H4,28,29,32)(H4,30,31,33)/t19-,20-,21-/m0/s1
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58 -10.3 325n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50212337
PNG
(CHEMBL5267698)
Show SMILES Oc1c(-c2ccco2)c(=O)c(=O)[nH]c2cc(Cl)ccc12
Show InChI InChI=1S/C14H8ClNO4/c15-7-3-4-8-9(6-7)16-14(19)13(18)11(12(8)17)10-2-1-5-20-10/h1-6,17H,(H,16,18,19)
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69n/an/an/an/an/an/an/an/a



Charles University Prague

Curated by ChEMBL


Assay Description
Inhibitory activity against cell free dihydrofolate redutase (DHFR) from Escherichia coli


Bioorg Med Chem 18: 1434-40 (2010)


Article DOI: 10.1016/j.bmc.2010.01.015
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24738
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C27H46N8O4/c28-16-6-4-12-22(34-24(37)15-14-20-9-2-1-3-10-20)26(39)35-23(13-5-7-17-29)25(38)33-21(19-36)11-8-18-32-27(30)31/h1-3,9-10,19,21-23H,4-8,11-18,28-29H2,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/t21-,22-,23-/m0/s1
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81 -10.1 454n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24730
PNG
((2S)-6-amino-2-[(2S)-6-amino-2-[(2E)-3-phenylprop-...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]=[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r,w:9.8|
Show InChI InChI=1S/C27H44N8O4/c28-16-6-4-12-22(34-24(37)15-14-20-9-2-1-3-10-20)26(39)35-23(13-5-7-17-29)25(38)33-21(19-36)11-8-18-32-27(30)31/h1-3,9-10,14-15,19,21-23H,4-8,11-13,16-18,28-29H2,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/t21-,22-,23-/m0/s1
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104 -9.90 580n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24743
PNG
((2S)-6-amino-N-[(2S)-5-carbamimidamido-1-oxopentan...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C26H43N9O5/c27-13-5-4-11-21(23(38)33-19(17-36)10-6-14-31-25(28)29)35-24(39)20(12-7-15-32-26(30)40)34-22(37)16-18-8-2-1-3-9-18/h1-3,8-9,17,19-21H,4-7,10-16,27H2,(H,33,38)(H,34,37)(H,35,39)(H4,28,29,31)(H3,30,32,40)/t19-,20-,21-/m0/s1
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111 -9.86 619n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50513894
PNG
(CHEMBL4457231)
Show SMILES NCCCC[C@H](NC(=O)c1ncc[nH]1)C(=O)NC(CCCNC(N)=N)C=O |r|
Show InChI InChI=1S/C16H28N8O3/c17-6-2-1-5-12(24-15(27)13-20-8-9-21-13)14(26)23-11(10-25)4-3-7-22-16(18)19/h8-12H,1-7,17H2,(H,20,21)(H,23,26)(H,24,27)(H4,18,19,22)/t11?,12-/m0/s1
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120n/an/an/an/an/an/an/an/a



Federal University of Alagoas

Curated by ChEMBL


Assay Description
Inhibition of West Nile virus NS2B (47 residues)-NS3 (184 residues) protease expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins follow...


Bioorg Med Chem 27: 3963-3978 (2019)


Article DOI: 10.1016/j.bmc.2019.07.038
BindingDB Entry DOI: 10.7270/Q2DN48CN
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50030459
PNG
(CHEMBL3344321)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC[C@H]1CC[C@@H](CC1)NC(N)=N |r,wU:34.38,9.9,wD:31.31,5.4,(16.97,-13.05,;16.9,-11.52,;15.54,-10.81,;15.47,-9.27,;14.11,-8.56,;14.04,-7.02,;12.68,-6.3,;11.38,-7.13,;11.44,-8.67,;10.01,-6.42,;9.94,-4.88,;11.24,-4.05,;11.18,-2.52,;12.48,-1.69,;12.42,-.15,;8.71,-7.24,;7.38,-6.48,;7.37,-4.94,;6.05,-7.25,;4.72,-6.48,;4.71,-4.94,;3.38,-4.17,;2.05,-4.94,;.72,-4.17,;2.05,-6.48,;.72,-7.25,;3.38,-7.25,;15.34,-6.19,;15.28,-4.65,;16.7,-6.9,;18.02,-6.09,;19.38,-6.82,;19.42,-8.36,;20.78,-9.09,;22.1,-8.27,;22.05,-6.73,;20.68,-6,;23.46,-9,;24.77,-8.18,;24.72,-6.65,;26.13,-8.91,)|
Show InChI InChI=1S/C28H46Cl2N8O3/c29-21-12-9-19(15-22(21)30)16-25(39)37-24(6-2-4-14-32)27(41)38-23(5-1-3-13-31)26(40)35-17-18-7-10-20(11-8-18)36-28(33)34/h9,12,15,18,20,23-24H,1-8,10-11,13-14,16-17,31-32H2,(H,35,40)(H,37,39)(H,38,41)(H4,33,34,36)/t18-,20-,23-,24-/m0/s1
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130n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of West Nile virus NS2B-NS3 protease


Eur J Med Chem 87: 677-702 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Genome polyprotein


(West Nile virus)
BDBM50030459
PNG
(CHEMBL3344321)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC[C@H]1CC[C@@H](CC1)NC(N)=N |r,wU:34.38,9.9,wD:31.31,5.4,(16.97,-13.05,;16.9,-11.52,;15.54,-10.81,;15.47,-9.27,;14.11,-8.56,;14.04,-7.02,;12.68,-6.3,;11.38,-7.13,;11.44,-8.67,;10.01,-6.42,;9.94,-4.88,;11.24,-4.05,;11.18,-2.52,;12.48,-1.69,;12.42,-.15,;8.71,-7.24,;7.38,-6.48,;7.37,-4.94,;6.05,-7.25,;4.72,-6.48,;4.71,-4.94,;3.38,-4.17,;2.05,-4.94,;.72,-4.17,;2.05,-6.48,;.72,-7.25,;3.38,-7.25,;15.34,-6.19,;15.28,-4.65,;16.7,-6.9,;18.02,-6.09,;19.38,-6.82,;19.42,-8.36,;20.78,-9.09,;22.1,-8.27,;22.05,-6.73,;20.68,-6,;23.46,-9,;24.77,-8.18,;24.72,-6.65,;26.13,-8.91,)|
Show InChI InChI=1S/C28H46Cl2N8O3/c29-21-12-9-19(15-22(21)30)16-25(39)37-24(6-2-4-14-32)27(41)38-23(5-1-3-13-31)26(40)35-17-18-7-10-20(11-8-18)36-28(33)34/h9,12,15,18,20,23-24H,1-8,10-11,13-14,16-17,31-32H2,(H,35,40)(H,37,39)(H,38,41)(H4,33,34,36)/t18-,20-,23-,24-/m0/s1
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130n/an/an/an/an/an/an/an/a



Charles University Prague

Curated by ChEMBL


Assay Description
Inhibitory activity against cell free dihydrofolate redutase (DHFR) from Mycobacterium lufu


Bioorg Med Chem 18: 1434-40 (2010)


Article DOI: 10.1016/j.bmc.2010.01.015
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24740
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-c1ccccc1-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C25H43N9O4/c26-13-5-3-11-20(23(37)32-17(16-35)8-7-15-31-25(29)30)34-24(38)21(12-4-6-14-27)33-22(36)18-9-1-2-10-19(18)28/h1-2,9-10,16-17,20-21H,3-8,11-15,26-28H2,(H,32,37)(H,33,36)(H,34,38)(H4,29,30,31)/t17-,20-,21-/m0/s1
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160 -9.64 891n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50587014
PNG
(CHEMBL5094815)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(OCCCCS)cc1)C(=O)NC[C@H]1CC[C@@H](CC1)NC(N)=N |r,wU:5.4,38.42,wD:9.9,35.35,(27.26,-4.16,;27.27,-5.7,;25.94,-6.47,;25.94,-8.01,;24.61,-8.79,;24.62,-10.33,;23.29,-11.1,;21.95,-10.34,;21.94,-8.8,;20.62,-11.11,;20.62,-12.65,;19.29,-13.43,;19.3,-14.97,;17.97,-15.74,;17.98,-17.28,;19.28,-10.35,;17.95,-11.12,;17.96,-12.66,;16.62,-10.36,;15.28,-11.13,;15.29,-12.68,;13.95,-13.45,;12.62,-12.68,;11.28,-13.45,;9.95,-12.68,;8.62,-13.45,;7.28,-12.68,;5.95,-13.45,;4.62,-12.68,;12.62,-11.14,;13.95,-10.37,;25.95,-11.09,;25.96,-12.63,;27.28,-10.32,;28.62,-11.08,;29.95,-10.31,;31.3,-11.08,;32.62,-10.31,;32.62,-8.77,;31.29,-8,;29.95,-8.77,;33.96,-8,;35.29,-8.77,;36.63,-8,;35.29,-10.31,)|
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343n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of C-terminal His-tagged WNV NSB2 (52 to 96 amino acids)-NS3 (1 to 184 amino acids) protease expressed in Escherichia coli BL2...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00515
BindingDB Entry DOI: 10.7270/Q21N8511
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50212336
PNG
(CHEMBL5282745)
Show SMILES COc1cccnc1-c1c(O)c(=O)[nH]c2cc(Cl)ccc2c1=O |(12.82,-1.04,;13.08,-2.56,;14.52,-3.11,;15.71,-2.14,;17.17,-2.69,;17.41,-4.22,;16.21,-5.18,;14.76,-4.64,;13.57,-5.61,;13.91,-7.1,;15.42,-7.43,;12.91,-8.36,;13.59,-9.75,;11.44,-8.36,;10.48,-7.17,;9.09,-7.69,;7.94,-6.73,;6.49,-7.27,;8.2,-5.25,;9.6,-4.74,;10.75,-5.7,;12.15,-4.95,;12.12,-3.4,)|
Show InChI InChI=1S/C16H11ClN2O4/c1-23-11-3-2-6-18-13(11)12-14(20)9-5-4-8(17)7-10(9)19-16(22)15(12)21/h2-7,21H,1H3,(H,19,22)
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400n/an/an/an/an/an/an/an/a



Charles University Prague

Curated by ChEMBL


Assay Description
Inhibitory activity against cell free dihydrofolate redutase (DHFR) from Escherichia coli


Bioorg Med Chem 18: 1434-40 (2010)


Article DOI: 10.1016/j.bmc.2010.01.015
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50109138
PNG
(CHEMBL3601351)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(\C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1)C(=O)N[C@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C38H51N9O6S/c39-20-8-7-14-28(35(51)46-31(32(40)48)26-12-5-2-6-13-26)45-34(50)29(15-9-21-43-37(41)42)44-33(49)27-18-16-24(17-19-27)22-30-36(52)47(38(53)54-30)23-25-10-3-1-4-11-25/h2,5-6,12-13,16-19,22,25,28-29,31H,1,3-4,7-11,14-15,20-21,23,39H2,(H2,40,48)(H,44,49)(H,45,50)(H,46,51)(H4,41,42,43)/b30-22-/t28-,29-,31-/m0/s1
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820n/an/an/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate p...


Bioorg Med Chem 23: 5748-55 (2015)


Article DOI: 10.1016/j.bmc.2015.07.012
BindingDB Entry DOI: 10.7270/Q25B048V
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50542823
PNG
(CHEMBL4633312)
Show SMILES OC(=O)C(F)(F)F.NC(=N)Nc1ccc(CNC(=O)[C@@H](NC(=O)Cc2ccc(cc2)-c2ccccc2)c2ccc(OCc3c(Cl)cccc3Cl)cc2)cc1 |r|
Show InChI InChI=1S/C37H33Cl2N5O3.C2HF3O2/c38-32-7-4-8-33(39)31(32)23-47-30-19-15-28(16-20-30)35(36(46)42-22-25-11-17-29(18-12-25)43-37(40)41)44-34(45)21-24-9-13-27(14-10-24)26-5-2-1-3-6-26;3-2(4,5)1(6)7/h1-20,35H,21-23H2,(H,42,46)(H,44,45)(H4,40,41,43);(H,6,7)/t35-;/m0./s1
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1.00E+3n/an/an/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as...


J Med Chem 63: 8179-8197 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00413
BindingDB Entry DOI: 10.7270/Q26H4N01
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50109138
PNG
(CHEMBL3601351)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(\C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1)C(=O)N[C@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C38H51N9O6S/c39-20-8-7-14-28(35(51)46-31(32(40)48)26-12-5-2-6-13-26)45-34(50)29(15-9-21-43-37(41)42)44-33(49)27-18-16-24(17-19-27)22-30-36(52)47(38(53)54-30)23-25-10-3-1-4-11-25/h2,5-6,12-13,16-19,22,25,28-29,31H,1,3-4,7-11,14-15,20-21,23,39H2,(H2,40,48)(H,44,49)(H,45,50)(H,46,51)(H4,41,42,43)/b30-22-/t28-,29-,31-/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Competitive inhibition of WNV NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as...


Bioorg Med Chem 23: 5748-55 (2015)


Article DOI: 10.1016/j.bmc.2015.07.012
BindingDB Entry DOI: 10.7270/Q25B048V
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50030461
PNG
(CHEMBL3344320)
Show SMILES [H][C@@]12CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)N[C@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC2=O)C(C)C |r|
Show InChI InChI=1S/C65H85N11O13/c1-38(2)32-49-60(84)74-52(36-42-20-12-7-13-21-42)65(89)76-31-15-23-53(76)63(87)73-51(34-41-18-10-6-11-19-41)61(85)70-47(33-40-16-8-5-9-17-40)57(81)48(37-54(67)78)71-59(83)46(28-29-55(79)80)68-50(35-43-24-26-44(77)27-25-43)62(86)75-56(39(3)4)64(88)69-45(22-14-30-66)58(82)72-49/h5-13,16-21,24-27,38-39,45-53,56,68,77H,14-15,22-23,28-37,66H2,1-4H3,(H2,67,78)(H,69,88)(H,70,85)(H,71,83)(H,72,82)(H,73,87)(H,74,84)(H,75,86)(H,79,80)/t45-,46+,47+,48-,49+,50+,51-,52+,53-,56-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of West Nile virus NS2B-NS3 protease


Eur J Med Chem 87: 677-702 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24747
PNG
((2S)-6-amino-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C26H43N9O5/c27-13-5-4-11-20(34-22(37)16-18-8-2-1-3-9-18)24(39)35-21(12-7-15-32-26(30)40)23(38)33-19(17-36)10-6-14-31-25(28)29/h1-3,8-9,17,19-21H,4-7,10-16,27H2,(H,33,38)(H,34,37)(H,35,39)(H4,28,29,31)(H3,30,32,40)/t19-,20-,21-/m0/s1
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2.07E+3 -8.06 1.16E+4n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50212339
PNG
(CHEMBL4173093)
Show SMILES COc1ccc(cc1)-c1c(O)c(=O)[nH]c2cc(Cl)ccc2c1=O
Show InChI InChI=1S/C17H12ClNO4/c1-23-11-5-2-9(3-6-11)14-15(20)12-7-4-10(18)8-13(12)19-17(22)16(14)21/h2-8,21H,1H3,(H,19,22)
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3.06E+3n/an/an/an/an/an/an/an/a



Charles University Prague

Curated by ChEMBL


Assay Description
Inhibitory activity against cell free dihydrofolate redutase (DHFR) from Escherichia coli


Bioorg Med Chem 18: 1434-40 (2010)


Article DOI: 10.1016/j.bmc.2010.01.015
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50212340
PNG
(CHEMBL5276951)
Show SMILES Oc1c(-c2cccnc2)c(=O)c(=O)[nH]c2cc(Cl)ccc12
Show InChI InChI=1S/C15H9ClN2O3/c16-9-3-4-10-11(6-9)18-15(21)14(20)12(13(10)19)8-2-1-5-17-7-8/h1-7,19H,(H,18,20,21)
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4.47E+3n/an/an/an/an/an/an/an/a



Charles University Prague

Curated by ChEMBL


Assay Description
Inhibitory activity against cell free dihydrofolate redutase (DHFR) from Mycobacterium lufu


Bioorg Med Chem 18: 1434-40 (2010)


Article DOI: 10.1016/j.bmc.2010.01.015
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM24749
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-1-(1H-indol-...)
Show SMILES NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C=O |r|
Show InChI InChI=1S/C31H42N6O4/c32-16-8-6-14-27(36-29(39)18-22-10-2-1-3-11-22)31(41)37-28(15-7-9-17-33)30(40)35-24(21-38)19-23-20-34-26-13-5-4-12-25(23)26/h1-5,10-13,20-21,24,27-28,34H,6-9,14-19,32-33H2,(H,35,40)(H,36,39)(H,37,41)/t24-,27-,28-/m0/s1
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4.60E+3 -7.57 2.57E+4n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...


J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50513895
PNG
(CHEMBL1797630)
Show SMILES CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCNC(N)=N |r|
Show InChI InChI=1S/C19H40N8O3/c1-14(28)26-16(9-3-5-11-21)18(30)27-15(8-2-4-10-20)17(29)24-12-6-7-13-25-19(22)23/h15-16H,2-13,20-21H2,1H3,(H,24,29)(H,26,28)(H,27,30)(H4,22,23,25)/t15-,16-/m0/s1
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4.90E+3n/an/an/an/an/an/an/an/a



Federal University of Alagoas

Curated by ChEMBL


Assay Description
Inhibition of West Nile virus NS2B-NS3 protease preincubated for 1 hr followed by Pyr-RTKR-AMC addition and measured after 30 mins by fluorescence me...


Bioorg Med Chem 27: 3963-3978 (2019)


Article DOI: 10.1016/j.bmc.2019.07.038
BindingDB Entry DOI: 10.7270/Q2DN48CN
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50538478
PNG
(CHEMBL4634219)
Show SMILES COc1cc(CN2CC(O)C2)ccc1OCC(O)CN1CCC(O)CC1
Show InChI InChI=1S/C19H30N2O5/c1-25-19-8-14(9-21-10-16(23)11-21)2-3-18(19)26-13-17(24)12-20-6-4-15(22)5-7-20/h2-3,8,15-17,22-24H,4-7,9-13H2,1H3
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7.40E+3n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged West Nile virus NS2B (52 to 96 residues)-G4SG4-NS3 (1 to 184 residues) expressed in Escherichia coli BL21(DE3) c...


ACS Med Chem Lett 11: 514-520 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00629
BindingDB Entry DOI: 10.7270/Q2TT4VGG
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50513898
PNG
(CHEMBL4587076)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)c1ccc2ccccc2c1)C(=O)NC(CCCNC(N)=N)C(N)=O |r|
Show InChI InChI=1S/C40H61N15O7/c41-15-5-3-10-29(36(59)52-28(35(44)58)12-7-17-48-40(45)46)53-37(60)30(11-4-6-16-42)54-39(62)34(26-14-13-24-8-1-2-9-25(24)18-26)55-38(61)31(19-27-21-47-23-50-27)51-33(57)22-49-32(56)20-43/h1-2,8-9,13-14,18,21,23,28-31,34H,3-7,10-12,15-17,19-20,22,41-43H2,(H2,44,58)(H,47,50)(H,49,56)(H,51,57)(H,52,59)(H,53,60)(H,54,62)(H,55,61)(H4,45,46,48)/t28?,29-,30-,31-,34-/m0/s1
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8.00E+3n/an/an/an/an/an/an/an/a



Federal University of Alagoas

Curated by ChEMBL


Assay Description
Inhibition of West Nile virus NS2B-NS3 protease preincubated for 10 mins followed by Np-KKR-pNA addition and measured every 5 secs for 2 mins by fluo...


Bioorg Med Chem 27: 3963-3978 (2019)


Article DOI: 10.1016/j.bmc.2019.07.038
BindingDB Entry DOI: 10.7270/Q2DN48CN
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50542799
PNG
(CHEMBL4649655)
Show SMILES OC(=O)C(F)(F)F.CCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(N)=N)cc1)c1ccc(OCc2ccccc2)cc1 |r|
Show InChI InChI=1S/C29H35N5O3.C2HF3O2/c1-2-3-5-10-26(35)34-27(28(36)32-19-21-11-15-24(16-12-21)33-29(30)31)23-13-17-25(18-14-23)37-20-22-8-6-4-7-9-22;3-2(4,5)1(6)7/h4,6-9,11-18,27H,2-3,5,10,19-20H2,1H3,(H,32,36)(H,34,35)(H4,30,31,33);(H,6,7)/t27-;/m0./s1
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1.20E+4n/an/an/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as...


J Med Chem 63: 8179-8197 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00413
BindingDB Entry DOI: 10.7270/Q26H4N01
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM33265
PNG
(guanidine, 5)
Show SMILES [#6]-c1ccc(cc1)-[#6](=[#7]\[#7]=[#6](\[#7])-[#7])-[#15](-[#8])-[#8] |w:8.9|
Show InChI InChI=1S/C9H13N4O2P/c1-6-2-4-7(5-3-6)8(16(14)15)12-13-9(10)11/h2-5,14-15H,1H3,(H4,10,11,13)
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1.30E+4 -6.62n/an/an/an/an/a8.523



University of Alabama at Birmingham



Assay Description
All proteases were assayed by monitoring the cleavage of peptide substrate with fluorescent reporter at room temperature with a microtiter plate spec...


Bioorg Med Chem 13: 257-64 (2005)


Article DOI: 10.1016/j.bmc.2004.09.036
BindingDB Entry DOI: 10.7270/Q2QV3JVQ
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM33264
PNG
(guanidine, 4)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#7]=[#6]-1-[#6](=O)-[#7]-c2ccccc-12 |w:4.3|
Show InChI InChI=1S/C9H9N5O/c10-9(11)14-13-7-5-3-1-2-4-6(5)12-8(7)15/h1-4H,(H4,10,11,14)(H,12,13,15)
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1.60E+4 -6.49n/an/an/an/an/a8.523



University of Alabama at Birmingham



Assay Description
All proteases were assayed by monitoring the cleavage of peptide substrate with fluorescent reporter at room temperature with a microtiter plate spec...


Bioorg Med Chem 13: 257-64 (2005)


Article DOI: 10.1016/j.bmc.2004.09.036
BindingDB Entry DOI: 10.7270/Q2QV3JVQ
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50538477
PNG
(CHEMBL4633138)
Show SMILES Cc1ccc(cc1OCCN)C(=O)NCC(O)CN1CCCC1
Show InChI InChI=1S/C17H27N3O3/c1-13-4-5-14(10-16(13)23-9-6-18)17(22)19-11-15(21)12-20-7-2-3-8-20/h4-5,10,15,21H,2-3,6-9,11-12,18H2,1H3,(H,19,22)
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2.55E+4n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged West Nile virus NS2B (52 to 96 residues)-G4SG4-NS3 (1 to 184 residues) expressed in Escherichia coli BL21(DE3) c...


ACS Med Chem Lett 11: 514-520 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00629
BindingDB Entry DOI: 10.7270/Q2TT4VGG
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM33261
PNG
(biguanidine, 1)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#7]=[#6]-c1ccc(-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])cc1 |w:4.3,10.9|
Show InChI InChI=1S/C10H14N8/c11-9(12)17-15-5-7-1-2-8(4-3-7)6-16-18-10(13)14/h1-6H,(H4,11,12,17)(H4,13,14,18)
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3.50E+4 -6.03n/an/an/an/an/a8.523



University of Alabama at Birmingham



Assay Description
All proteases were assayed by monitoring the cleavage of peptide substrate with fluorescent reporter at room temperature with a microtiter plate spec...


Bioorg Med Chem 13: 257-64 (2005)


Article DOI: 10.1016/j.bmc.2004.09.036
BindingDB Entry DOI: 10.7270/Q2QV3JVQ
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50026765
PNG
(CHEMBL3335494)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H38N8O4/c28-16-8-7-14-20(26(39)35-22(23(29)36)18-10-3-1-4-11-18)34-25(38)21(15-9-17-32-27(30)31)33-24(37)19-12-5-2-6-13-19/h1-6,10-13,20-22H,7-9,14-17,28H2,(H2,29,36)(H,33,37)(H,34,38)(H,35,39)(H4,30,31,32)/t20-,21-,22-/m0/s1
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4.90E+4n/an/an/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of West Nile virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay


ACS Med Chem Lett 5: 1037-42 (2014)


Article DOI: 10.1021/ml500245v
BindingDB Entry DOI: 10.7270/Q2028T42
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50026808
PNG
(CHEMBL2440341)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(\C=C(/C#N)C(=O)NC2CC2)cc1)C(N)=O |r|
Show InChI InChI=1S/C32H48N10O5/c1-2-3-7-24(27(35)43)40-30(46)25(8-4-5-16-33)42-31(47)26(9-6-17-38-32(36)37)41-28(44)21-12-10-20(11-13-21)18-22(19-34)29(45)39-23-14-15-23/h10-13,18,23-26H,2-9,14-17,33H2,1H3,(H2,35,43)(H,39,45)(H,40,46)(H,41,44)(H,42,47)(H4,36,37,38)/b22-18+/t24-,25-,26-/m0/s1
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9.25E+4n/an/an/an/an/an/an/an/a



Charles University Prague

Curated by ChEMBL


Assay Description
Inhibitory activity against cell free dihydrofolate redutase (DHFR) from Mycobacterium lufu


Bioorg Med Chem 18: 1434-40 (2010)


Article DOI: 10.1016/j.bmc.2010.01.015
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50026808
PNG
(CHEMBL2440341)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(\C=C(/C#N)C(=O)NC2CC2)cc1)C(N)=O |r|
Show InChI InChI=1S/C32H48N10O5/c1-2-3-7-24(27(35)43)40-30(46)25(8-4-5-16-33)42-31(47)26(9-6-17-38-32(36)37)41-28(44)21-12-10-20(11-13-21)18-22(19-34)29(45)39-23-14-15-23/h10-13,18,23-26H,2-9,14-17,33H2,1H3,(H2,35,43)(H,39,45)(H,40,46)(H,41,44)(H,42,47)(H4,36,37,38)/b22-18+/t24-,25-,26-/m0/s1
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9.25E+4n/an/an/an/an/an/an/an/a



Federal University of Alagoas

Curated by ChEMBL


Assay Description
Inhibition of West Nile virus NS2B-NS3 protease preincubated for 15 mins followed by Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr addition and measured for...


Bioorg Med Chem 27: 3963-3978 (2019)


Article DOI: 10.1016/j.bmc.2019.07.038
BindingDB Entry DOI: 10.7270/Q2DN48CN
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM33260
PNG
(biguanidine, 2)
Show SMILES [#7]-[#6](=[#7])-[#7]-[#7]=[#6]-[#6]=[#7]\[#7]=[#6](\[#7])-[#7] |w:4.3,6.5|
Show InChI InChI=1S/C4H10N8/c5-3(6)11-9-1-2-10-12-4(7)8/h1-2H,(H4,5,6,11)(H4,7,8,12)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
3.37E+5 -4.70n/an/an/an/an/a8.523



University of Alabama at Birmingham



Assay Description
All proteases were assayed by monitoring the cleavage of peptide substrate with fluorescent reporter at room temperature with a microtiter plate spec...


Bioorg Med Chem 13: 257-64 (2005)


Article DOI: 10.1016/j.bmc.2004.09.036
BindingDB Entry DOI: 10.7270/Q2QV3JVQ
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50212341
PNG
(CHEMBL5287718)
Show SMILES Oc1c(-c2ccccc2)c(=O)c(=O)[nH]c2cc(Cl)ccc12
Show InChI InChI=1S/C16H10ClNO3/c17-10-6-7-11-12(8-10)18-16(21)15(20)13(14(11)19)9-4-2-1-3-5-9/h1-8,19H,(H,18,20,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.00E+5n/an/an/an/an/an/an/an/a



Charles University Prague

Curated by ChEMBL


Assay Description
Inhibitory activity against cell free dihydrofolate redutase (DHFR) from Escherichia coli


Bioorg Med Chem 18: 1434-40 (2010)


Article DOI: 10.1016/j.bmc.2010.01.015
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM33262
PNG
(biguanidine, 3)
Show SMILES [#7]-[#6](-[#7])-[#7]-[#7]-c1ccc(-[#7]\[#7]=[#6](\[#7])-[#7])cc1
Show InChI InChI=1S/C8H16N8/c9-7(10)15-13-5-1-2-6(4-3-5)14-16-8(11)12/h1-4,7,13-15H,9-10H2,(H4,11,12,16)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
1.09E+6 -4.01n/an/an/an/an/a8.523



University of Alabama at Birmingham



Assay Description
All proteases were assayed by monitoring the cleavage of peptide substrate with fluorescent reporter at room temperature with a microtiter plate spec...


Bioorg Med Chem 13: 257-64 (2005)


Article DOI: 10.1016/j.bmc.2004.09.036
BindingDB Entry DOI: 10.7270/Q2QV3JVQ
More data for this
Ligand-Target Pair