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Compile Data Set for Download or QSAR

Found 320 hits with Last Name = 'gupta' and Initial = 'pk'   
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 [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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6 -48.8 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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9 -47.8 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 -47.3 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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13 -46.8 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 -45.8 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 -45.7 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 -45.0 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 -44.8 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 -43.9 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 -43.9 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 -43.7 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 -43.6 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 -43.4 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 -43.2 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 -43.0 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 [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 -42.1 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 -41.5 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 -41.3 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 [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 -40.3 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 [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 -33.7 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 [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 -31.7 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
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM371616
PNG
((R)-4-(2-(6-Fluoropyridin-3-yl)-4-(trifluoromethyl...)
Show SMILES Fc1ccc(cn1)-c1cc(ccc1[C@H]1CCOc2cc(ccc12)S(=O)(=O)Nc1ccncn1)C(F)(F)F
Show InChI InChI=1S/C25H18F4N4O3S/c26-23-6-1-15(13-31-23)21-11-16(25(27,28)29)2-4-18(21)19-8-10-36-22-12-17(3-5-20(19)22)37(34,35)33-24-7-9-30-14-32-24/h1-7,9,11-14,19H,8,10H2,(H,30,32,33)/t19-/m1/s1
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n/an/a 0.110n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20...


J Med Chem 63: 6107-6133 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00361
BindingDB Entry DOI: 10.7270/Q2V69P5C
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50130865
PNG
(CHEMBL3634853)
Show SMILES O=c1ccc(-c2ccc(OCc3ccc4[nH]ccc4n3)cc2)c([nH]1)-c1ccccc1
Show InChI InChI=1S/C25H19N3O2/c29-24-13-11-21(25(28-24)18-4-2-1-3-5-18)17-6-9-20(10-7-17)30-16-19-8-12-22-23(27-19)14-15-26-22/h1-15,26H,16H2,(H,28,29)
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n/an/a 0.210n/an/an/an/an/an/a



Glenmark Research Centre

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 ...


J Med Chem 58: 8292-308 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01240
BindingDB Entry DOI: 10.7270/Q2833TVD
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50130760
PNG
(CHEMBL3634855)
Show SMILES Clc1ccc(cc1)-c1[nH]c(=O)ccc1-c1ccc(OCc2ccc3[nH]ccc3n2)cc1
Show InChI InChI=1S/C25H18ClN3O2/c26-18-5-1-17(2-6-18)25-21(10-12-24(30)29-25)16-3-8-20(9-4-16)31-15-19-7-11-22-23(28-19)13-14-27-22/h1-14,27H,15H2,(H,29,30)
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n/an/a 0.300n/an/an/an/an/an/a



Glenmark Research Centre

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 ...


J Med Chem 58: 8292-308 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01240
BindingDB Entry DOI: 10.7270/Q2833TVD
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50048260
PNG
(CHEMBL3315045)
Show SMILES Cc1cnc2c(cn(C)c2c1)-c1ccc(Oc2ncccc2-c2ccncc2)cc1
Show InChI InChI=1S/C25H20N4O/c1-17-14-23-24(28-15-17)22(16-29(23)2)18-5-7-20(8-6-18)30-25-21(4-3-11-27-25)19-9-12-26-13-10-19/h3-16H,1-2H3
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n/an/a 0.300n/an/an/an/an/an/a



Glenmark Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay


Bioorg Med Chem Lett 24: 3238-42 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.028
BindingDB Entry DOI: 10.7270/Q25D8TGJ
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50130759
PNG
(CHEMBL3634854)
Show SMILES Fc1ccc(cc1)-c1[nH]c(=O)ccc1-c1ccc(OCc2ccc3[nH]ccc3n2)cc1
Show InChI InChI=1S/C25H18FN3O2/c26-18-5-1-17(2-6-18)25-21(10-12-24(30)29-25)16-3-8-20(9-4-16)31-15-19-7-11-22-23(28-19)13-14-27-22/h1-14,27H,15H2,(H,29,30)
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n/an/a 0.330n/an/an/an/an/an/a



Glenmark Research Centre

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 ...


J Med Chem 58: 8292-308 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01240
BindingDB Entry DOI: 10.7270/Q2833TVD
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50545552
PNG
(CHEMBL4646742)
Show SMILES Cn1nccc1-c1cc(ccc1[C@H]1CCOc2cc(ccc12)S(=O)(=O)Nc1nccs1)C(F)(F)F |r|
Show InChI InChI=1S/C23H19F3N4O3S2/c1-30-20(6-8-28-30)19-12-14(23(24,25)26)2-4-16(19)17-7-10-33-21-13-15(3-5-18(17)21)35(31,32)29-22-27-9-11-34-22/h2-6,8-9,11-13,17H,7,10H2,1H3,(H,27,29)/t17-/m1/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20...


J Med Chem 63: 6107-6133 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00361
BindingDB Entry DOI: 10.7270/Q2V69P5C
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50545560
PNG
(CHEMBL4634421)
Show SMILES Fc1ccc(cn1)-c1cc(ccc1[C@H]1CCOc2cc(ccc12)S(=O)(=O)Nc1nccs1)C(F)(F)F |r|
Show InChI InChI=1S/C24H17F4N3O3S2/c25-22-6-1-14(13-30-22)20-11-15(24(26,27)28)2-4-17(20)18-7-9-34-21-12-16(3-5-19(18)21)36(32,33)31-23-29-8-10-35-23/h1-6,8,10-13,18H,7,9H2,(H,29,31)/t18-/m1/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20...


J Med Chem 63: 6107-6133 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00361
BindingDB Entry DOI: 10.7270/Q2V69P5C
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50545558
PNG
(CHEMBL4642748)
Show SMILES FC(F)(F)c1ccc([C@H]2CCOc3cc(ccc23)S(=O)(=O)Nc2nccs2)c(c1)-n1ccnn1 |r|
Show InChI InChI=1S/C21H16F3N5O3S2/c22-21(23,24)13-1-3-16(18(11-13)29-8-6-26-28-29)15-5-9-32-19-12-14(2-4-17(15)19)34(30,31)27-20-25-7-10-33-20/h1-4,6-8,10-12,15H,5,9H2,(H,25,27)/t15-/m1/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20...


J Med Chem 63: 6107-6133 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00361
BindingDB Entry DOI: 10.7270/Q2V69P5C
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50545563
PNG
(CHEMBL4636838)
Show SMILES Fc1ccc(cc1)-c1cc(ccc1[C@H]1CCOc2cc(ccc12)S(=O)(=O)Nc1nccs1)C(F)(F)F |r|
Show InChI InChI=1S/C25H18F4N2O3S2/c26-17-4-1-15(2-5-17)22-13-16(25(27,28)29)3-7-19(22)20-9-11-34-23-14-18(6-8-21(20)23)36(32,33)31-24-30-10-12-35-24/h1-8,10,12-14,20H,9,11H2,(H,30,31)/t20-/m1/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20...


J Med Chem 63: 6107-6133 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00361
BindingDB Entry DOI: 10.7270/Q2V69P5C
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50130761
PNG
(CHEMBL3634856)
Show SMILES O=c1ccc(-c2ccc(OCc3ccc4[nH]ccc4n3)cc2)c([nH]1)-c1ccncc1
Show InChI InChI=1S/C24H18N4O2/c29-23-8-6-20(24(28-23)17-9-12-25-13-10-17)16-1-4-19(5-2-16)30-15-18-3-7-21-22(27-18)11-14-26-21/h1-14,26H,15H2,(H,28,29)
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n/an/a 0.540n/an/an/an/an/an/a



Glenmark Research Centre

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 ...


J Med Chem 58: 8292-308 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01240
BindingDB Entry DOI: 10.7270/Q2833TVD
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM371523
PNG
((R)-N-(6-Fluoropyridin-2-yl)-4-(2-(1-methyl-1H-pyr...)
Show SMILES Cn1nccc1-c1cc(ccc1[C@H]1CCOc2cc(ccc12)S(=O)(=O)Nc1cccc(F)n1)C(F)(F)F
Show InChI InChI=1S/C25H20F4N4O3S/c1-33-21(9-11-30-33)20-13-15(25(27,28)29)5-7-17(20)18-10-12-36-22-14-16(6-8-19(18)22)37(34,35)32-24-4-2-3-23(26)31-24/h2-9,11,13-14,18H,10,12H2,1H3,(H,31,32)/t18-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20...


J Med Chem 63: 6107-6133 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00361
BindingDB Entry DOI: 10.7270/Q2V69P5C
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50130763
PNG
(CHEMBL3634858)
Show SMILES Cn1ccc2nc(COc3ccc(cc3)-c3ccc(=O)[nH]c3-c3ccc(Cl)cc3)ccc12
Show InChI InChI=1S/C26H20ClN3O2/c1-30-15-14-23-24(30)12-8-20(28-23)16-32-21-9-4-17(5-10-21)22-11-13-25(31)29-26(22)18-2-6-19(27)7-3-18/h2-15H,16H2,1H3,(H,29,31)
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n/an/a 0.730n/an/an/an/an/an/a



Glenmark Research Centre

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 ...


J Med Chem 58: 8292-308 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01240
BindingDB Entry DOI: 10.7270/Q2833TVD
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50545567
PNG
(CHEMBL4649638)
Show SMILES FC(F)(F)c1ccc([C@H]2CCOc3cc(ccc23)S(=O)(=O)Nc2nccs2)c(c1)N1CCNCC1 |r|
Show InChI InChI=1S/C23H23F3N4O3S2/c24-23(25,26)15-1-3-18(20(13-15)30-9-6-27-7-10-30)17-5-11-33-21-14-16(2-4-19(17)21)35(31,32)29-22-28-8-12-34-22/h1-4,8,12-14,17,27H,5-7,9-11H2,(H,28,29)/t17-/m1/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20...


J Med Chem 63: 6107-6133 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00361
BindingDB Entry DOI: 10.7270/Q2V69P5C
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Rattus norvegicus (rat))
BDBM50048260
PNG
(CHEMBL3315045)
Show SMILES Cc1cnc2c(cn(C)c2c1)-c1ccc(Oc2ncccc2-c2ccncc2)cc1
Show InChI InChI=1S/C25H20N4O/c1-17-14-23-24(28-15-17)22(16-29(23)2)18-5-7-20(8-6-18)30-25-21(4-3-11-27-25)19-9-12-26-13-10-19/h3-16H,1-2H3
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n/an/a 0.800n/an/an/an/an/an/a



Glenmark Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-tagged PDE10A using [3H]-cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 24: 3238-42 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.028
BindingDB Entry DOI: 10.7270/Q25D8TGJ
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50130849
PNG
(CHEMBL3634744)
Show SMILES O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c([nH]1)-c1ccccc1
Show InChI InChI=1S/C27H20N2O2/c30-26-17-16-24(27(29-26)21-7-2-1-3-8-21)19-11-14-23(15-12-19)31-18-22-13-10-20-6-4-5-9-25(20)28-22/h1-17H,18H2,(H,29,30)
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n/an/a 1.10n/an/an/an/an/an/a



Glenmark Research Centre

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 ...


J Med Chem 58: 8292-308 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01240
BindingDB Entry DOI: 10.7270/Q2833TVD
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50130850
PNG
(CHEMBL3634746)
Show SMILES Clc1ccc(cc1)-c1[nH]c(=O)ccc1-c1ccc(OCc2ccc3ccccc3n2)cc1
Show InChI InChI=1S/C27H19ClN2O2/c28-21-10-5-20(6-11-21)27-24(15-16-26(31)30-27)18-8-13-23(14-9-18)32-17-22-12-7-19-3-1-2-4-25(19)29-22/h1-16H,17H2,(H,30,31)
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n/an/a 1.10n/an/an/an/an/an/a



Glenmark Research Centre

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 ...


J Med Chem 58: 8292-308 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01240
BindingDB Entry DOI: 10.7270/Q2833TVD
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM371635
PNG
((R)-4-(2-(1H-1,2,3-Triazol-1-yl)-4-(trifluoromethy...)
Show SMILES Fc1cccc(NS(=O)(=O)c2ccc3[C@H](CCOc3c2)c2ccc(cc2-n2ccnn2)C(F)(F)F)n1
Show InChI InChI=1S/C23H17F4N5O3S/c24-21-2-1-3-22(29-21)30-36(33,34)15-5-7-18-16(8-11-35-20(18)13-15)17-6-4-14(23(25,26)27)12-19(17)32-10-9-28-31-32/h1-7,9-10,12-13,16H,8,11H2,(H,29,30)/t16-/m1/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20...


J Med Chem 63: 6107-6133 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00361
BindingDB Entry DOI: 10.7270/Q2V69P5C
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50130860
PNG
(CHEMBL3634847)
Show SMILES O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c([nH]1)-c1ccncc1
Show InChI InChI=1S/C26H19N3O2/c30-25-12-11-23(26(29-25)20-13-15-27-16-14-20)18-6-9-22(10-7-18)31-17-21-8-5-19-3-1-2-4-24(19)28-21/h1-16H,17H2,(H,29,30)
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n/an/a 1.20n/an/an/an/an/an/a



Glenmark Research Centre

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 ...


J Med Chem 58: 8292-308 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01240
BindingDB Entry DOI: 10.7270/Q2833TVD
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Mus musculus)
BDBM50048260
PNG
(CHEMBL3315045)
Show SMILES Cc1cnc2c(cn(C)c2c1)-c1ccc(Oc2ncccc2-c2ccncc2)cc1
Show InChI InChI=1S/C25H20N4O/c1-17-14-23-24(28-15-17)22(16-29(23)2)18-5-7-20(8-6-18)30-25-21(4-3-11-27-25)19-9-12-26-13-10-19/h3-16H,1-2H3
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n/an/a 1.20n/an/an/an/an/an/a



Glenmark Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay


Bioorg Med Chem Lett 24: 3238-42 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.028
BindingDB Entry DOI: 10.7270/Q25D8TGJ
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50130853
PNG
(CHEMBL3634748)
Show SMILES Fc1cccc(c1)-c1[nH]c(=O)ccc1-c1ccc(OCc2ccc3ccccc3n2)cc1
Show InChI InChI=1S/C27H19FN2O2/c28-21-6-3-5-20(16-21)27-24(14-15-26(31)30-27)18-9-12-23(13-10-18)32-17-22-11-8-19-4-1-2-7-25(19)29-22/h1-16H,17H2,(H,30,31)
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n/an/a 1.20n/an/an/an/an/an/a



Glenmark Research Centre

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 ...


J Med Chem 58: 8292-308 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01240
BindingDB Entry DOI: 10.7270/Q2833TVD
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50048261
PNG
(CHEMBL3315044)
Show SMILES Cn1cc(-c2ccc(Oc3ncccc3-c3ccncc3)cc2)c2ncccc12
Show InChI InChI=1S/C24H18N4O/c1-28-16-21(23-22(28)5-3-12-26-23)17-6-8-19(9-7-17)29-24-20(4-2-13-27-24)18-10-14-25-15-11-18/h2-16H,1H3
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n/an/a 1.30n/an/an/an/an/an/a



Glenmark Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay


Bioorg Med Chem Lett 24: 3238-42 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.028
BindingDB Entry DOI: 10.7270/Q25D8TGJ
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM371776
PNG
((R)-4-(2-(6-methylpyridin-3-yl)-4-(trifluoromethyl...)
Show SMILES Cc1ccc(cn1)-c1cc(ccc1[C@H]1CCOc2cc(ccc12)S(=O)(=O)Nc1ncccn1)C(F)(F)F |r|
Show InChI InChI=1S/C26H21F3N4O3S/c1-16-3-4-17(15-32-16)23-13-18(26(27,28)29)5-7-20(23)21-9-12-36-24-14-19(6-8-22(21)24)37(34,35)33-25-30-10-2-11-31-25/h2-8,10-11,13-15,21H,9,12H2,1H3,(H,30,31,33)/t21-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20...


J Med Chem 63: 6107-6133 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00361
BindingDB Entry DOI: 10.7270/Q2V69P5C
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50130854
PNG
(CHEMBL3634749)
Show SMILES Fc1ccc(c(F)c1)-c1[nH]c(=O)ccc1-c1ccc(OCc2ccc3ccccc3n2)cc1
Show InChI InChI=1S/C27H18F2N2O2/c28-19-8-12-23(24(29)15-19)27-22(13-14-26(32)31-27)17-6-10-21(11-7-17)33-16-20-9-5-18-3-1-2-4-25(18)30-20/h1-15H,16H2,(H,31,32)
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Glenmark Research Centre

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 ...


J Med Chem 58: 8292-308 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01240
BindingDB Entry DOI: 10.7270/Q2833TVD
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50545554
PNG
(CHEMBL4635247)
Show SMILES FC(F)(F)c1ccc([C@H]2CCOc3cc(ccc23)S(=O)(=O)Nc2nccs2)c(c1)-c1nccs1 |r|
Show InChI InChI=1S/C22H16F3N3O3S3/c23-22(24,25)13-1-3-15(18(11-13)20-26-6-9-32-20)16-5-8-31-19-12-14(2-4-17(16)19)34(29,30)28-21-27-7-10-33-21/h1-4,6-7,9-12,16H,5,8H2,(H,27,28)/t16-/m1/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20...


J Med Chem 63: 6107-6133 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00361
BindingDB Entry DOI: 10.7270/Q2V69P5C
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM371648
PNG
((R)-N-(6-Fluoropyridin-2-yl)-4-(2-(2-methyloxazol-...)
Show SMILES Cc1nc(co1)-c1cc(ccc1[C@H]1CCOc2cc(ccc12)S(=O)(=O)Nc1cccc(F)n1)C(F)(F)F
Show InChI InChI=1S/C25H19F4N3O4S/c1-14-30-21(13-36-14)20-11-15(25(27,28)29)5-7-17(20)18-9-10-35-22-12-16(6-8-19(18)22)37(33,34)32-24-4-2-3-23(26)31-24/h2-8,11-13,18H,9-10H2,1H3,(H,31,32)/t18-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20...


J Med Chem 63: 6107-6133 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00361
BindingDB Entry DOI: 10.7270/Q2V69P5C
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50130841
PNG
(CHEMBL3634745)
Show SMILES Fc1ccc(cc1)-c1[nH]c(=O)ccc1-c1ccc(OCc2ccc3ccccc3n2)cc1
Show InChI InChI=1S/C27H19FN2O2/c28-21-10-5-20(6-11-21)27-24(15-16-26(31)30-27)18-8-13-23(14-9-18)32-17-22-12-7-19-3-1-2-4-25(19)29-22/h1-16H,17H2,(H,30,31)
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n/an/a 1.60n/an/an/an/an/an/a



Glenmark Research Centre

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 ...


J Med Chem 58: 8292-308 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01240
BindingDB Entry DOI: 10.7270/Q2833TVD
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50130762
PNG
(CHEMBL3634857)
Show SMILES Cn1ccc2nc(COc3ccc(cc3)-c3ccc(=O)[nH]c3-c3ccc(F)cc3)ccc12
Show InChI InChI=1S/C26H20FN3O2/c1-30-15-14-23-24(30)12-8-20(28-23)16-32-21-9-4-17(5-10-21)22-11-13-25(31)29-26(22)18-2-6-19(27)7-3-18/h2-15H,16H2,1H3,(H,29,31)
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n/an/a 1.70n/an/an/an/an/an/a



Glenmark Research Centre

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 ...


J Med Chem 58: 8292-308 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01240
BindingDB Entry DOI: 10.7270/Q2833TVD
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM371652
PNG
((R)-4-(2-(2-methyloxazol-4-yl)-4-(trifluoromethyl)...)
Show SMILES Cc1nc(co1)-c1cc(ccc1[C@H]1CCOc2cc(ccc12)S(=O)(=O)Nc1ccncn1)C(F)(F)F
Show InChI InChI=1S/C24H19F3N4O4S/c1-14-30-21(12-35-14)20-10-15(24(25,26)27)2-4-17(20)18-7-9-34-22-11-16(3-5-19(18)22)36(32,33)31-23-6-8-28-13-29-23/h2-6,8,10-13,18H,7,9H2,1H3,(H,28,29,31)/t18-/m1/s1
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Article
PubMed
n/an/a 1.80n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20...


J Med Chem 63: 6107-6133 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00361
BindingDB Entry DOI: 10.7270/Q2V69P5C
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50130858
PNG
(CHEMBL3634845)
Show SMILES COc1ccc(cc1)-c1[nH]c(=O)ccc1-c1ccc(OCc2ccc3ccccc3n2)cc1
Show InChI InChI=1S/C28H22N2O3/c1-32-23-12-9-21(10-13-23)28-25(16-17-27(31)30-28)19-7-14-24(15-8-19)33-18-22-11-6-20-4-2-3-5-26(20)29-22/h2-17H,18H2,1H3,(H,30,31)
PDB
MMDB

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Similars

Article
PubMed
n/an/a 1.90n/an/an/an/an/an/a



Glenmark Research Centre

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST-tagged human PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 ...


J Med Chem 58: 8292-308 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01240
BindingDB Entry DOI: 10.7270/Q2833TVD
More data for this
Ligand-Target Pair
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