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Compile Data Set for Download or QSAR

Found 105 hits with Last Name = 'stoermer' and Initial = 'mj'   
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
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50240606
PNG
((2-methyl-3-(2-morpholinoethyl)-1H-indol-1-yl)(nap...)
Show SMILES Cc1c(CCN2CCOCC2)c2ccccc2n1C(=O)c1cccc2ccccc12
Show InChI InChI=1S/C26H26N2O2/c1-19-21(13-14-27-15-17-30-18-16-27)23-10-4-5-12-25(23)28(19)26(29)24-11-6-8-20-7-2-3-9-22(20)24/h2-12H,13-18H2,1H3
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8.5n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Activity at CB2 receptor (unknown origin)


Eur J Med Chem 43: 513-39 (2008)


Article DOI: 10.1016/j.ejmech.2007.04.007
BindingDB Entry DOI: 10.7270/Q2G73DGR
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
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50234418
PNG
((2,3-Dichloro-phenyl)-[5-methoxy-2-methyl-3-(2-mor...)
Show SMILES COc1ccc2n(C(=O)c3cccc(Cl)c3Cl)c(C)c(CCN3CCOCC3)c2c1
Show InChI InChI=1S/C23H24Cl2N2O3/c1-15-17(8-9-26-10-12-30-13-11-26)19-14-16(29-2)6-7-21(19)27(15)23(28)18-4-3-5-20(24)22(18)25/h3-7,14H,8-13H2,1-2H3
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12n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Activity at CB2 receptor (unknown origin)


Eur J Med Chem 43: 513-39 (2008)


Article DOI: 10.1016/j.ejmech.2007.04.007
BindingDB Entry DOI: 10.7270/Q2G73DGR
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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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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50008022
PNG
((4-Methoxy-phenyl)-(3-morpholin-4-ylmethyl-2,3-dih...)
Show SMILES COc1ccc(cc1)C(=O)c1c2CCC(CN3CCOCC3)n2c2ccccc12
Show InChI InChI=1S/C24H26N2O3/c1-28-19-9-6-17(7-10-19)24(27)23-20-4-2-3-5-21(20)26-18(8-11-22(23)26)16-25-12-14-29-15-13-25/h2-7,9-10,18H,8,11-16H2,1H3
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n/an/a 0.320n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at CB1 receptor (unknown origin)


Eur J Med Chem 43: 513-39 (2008)


Article DOI: 10.1016/j.ejmech.2007.04.007
BindingDB Entry DOI: 10.7270/Q2G73DGR
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Agonist activity at CB1 receptor (unknown origin)


Eur J Med Chem 43: 513-39 (2008)


Article DOI: 10.1016/j.ejmech.2007.04.007
BindingDB Entry DOI: 10.7270/Q2G73DGR
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028695
PNG
(CHEMBL3342688)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1c[nH]c(n1)C(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C23H26N6O3/c24-23(25)26-13-7-12-17(22(31)32)29-21(30)18-14-27-20(28-18)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,14,17,19H,7,12-13H2,(H,27,28)(H,29,30)(H,31,32)(H4,24,25,26)/t17-/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028695
PNG
(CHEMBL3342688)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1c[nH]c(n1)C(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C23H26N6O3/c24-23(25)26-13-7-12-17(22(31)32)29-21(30)18-14-27-20(28-18)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,14,17,19H,7,12-13H2,(H,27,28)(H,29,30)(H,31,32)(H4,24,25,26)/t17-/m0/s1
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n/an/a 6.31n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028698
PNG
(CHEMBL3342676)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CSCC(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C22H28N4O3S/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1
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n/an/a 7.90n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028698
PNG
(CHEMBL3342676)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CSCC(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C22H28N4O3S/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028696
PNG
(CHEMBL3342689)
Show SMILES Cc1[nH]c(nc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C24H28N6O3/c1-15-20(22(31)29-18(23(32)33)13-8-14-27-24(25)26)30-21(28-15)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-14H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H4,25,26,27)/t18-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50322650
PNG
((S)-2-(2-(2,2-diphenylethoxy)acetamido)-5-guanidin...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#8]-[#6]-[#6](-c1ccccc1)-c1ccccc1)-[#6](-[#8])=O
Show InChI InChI=1S/C22H28N4O4/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1
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The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028781
PNG
(CHEMBL3342686)
Show SMILES Cc1oc(nc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C24H27N5O4/c1-15-20(21(30)28-18(23(31)32)13-8-14-27-24(25)26)29-22(33-15)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-14H2,1H3,(H,28,30)(H,31,32)(H4,25,26,27)/t18-/m0/s1
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The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028696
PNG
(CHEMBL3342689)
Show SMILES Cc1[nH]c(nc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C24H28N6O3/c1-15-20(22(31)29-18(23(32)33)13-8-14-27-24(25)26)30-21(28-15)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-14H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H4,25,26,27)/t18-/m0/s1
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The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50322650
PNG
((S)-2-(2-(2,2-diphenylethoxy)acetamido)-5-guanidin...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#8]-[#6]-[#6](-c1ccccc1)-c1ccccc1)-[#6](-[#8])=O
Show InChI InChI=1S/C22H28N4O4/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1
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The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028781
PNG
(CHEMBL3342686)
Show SMILES Cc1oc(nc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C24H27N5O4/c1-15-20(21(30)28-18(23(31)32)13-8-14-27-24(25)26)29-22(33-15)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-14H2,1H3,(H,28,30)(H,31,32)(H4,25,26,27)/t18-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028702
PNG
(CHEMBL3342680)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1nc(no1)C(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C22H24N6O4/c23-22(24)25-13-7-12-16(21(30)31)26-19(29)20-27-18(28-32-20)17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2,(H,26,29)(H,30,31)(H4,23,24,25)/t16-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028702
PNG
(CHEMBL3342680)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1nc(no1)C(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C22H24N6O4/c23-22(24)25-13-7-12-16(21(30)31)26-19(29)20-27-18(28-32-20)17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2,(H,26,29)(H,30,31)(H4,23,24,25)/t16-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028780
PNG
(CHEMBL3342685)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1coc(n1)C(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C23H25N5O4/c24-23(25)26-13-7-12-17(22(30)31)27-20(29)18-14-32-21(28-18)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,14,17,19H,7,12-13H2,(H,27,29)(H,30,31)(H4,24,25,26)/t17-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028780
PNG
(CHEMBL3342685)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1coc(n1)C(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C23H25N5O4/c24-23(25)26-13-7-12-17(22(30)31)27-20(29)18-14-32-21(28-18)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,14,17,19H,7,12-13H2,(H,27,29)(H,30,31)(H4,24,25,26)/t17-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028697
PNG
(CHEMBL3342690)
Show SMILES Cc1c(nc(C(c2ccccc2)c2ccccc2)n1C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C25H30N6O3/c1-16-21(23(32)29-19(24(33)34)14-9-15-28-25(26)27)30-22(31(16)2)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,9,14-15H2,1-2H3,(H,29,32)(H,33,34)(H4,26,27,28)/t19-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028697
PNG
(CHEMBL3342690)
Show SMILES Cc1c(nc(C(c2ccccc2)c2ccccc2)n1C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C25H30N6O3/c1-16-21(23(32)29-19(24(33)34)14-9-15-28-25(26)27)30-22(31(16)2)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,9,14-15H2,1-2H3,(H,29,32)(H,33,34)(H4,26,27,28)/t19-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50422988
PNG
(CHEMBL230034)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-c1ccc(o1)-[#6](-c1ccccc1)-c1ccccc1)-[#6](-[#8])=O
Show InChI InChI=1S/C24H26N4O4/c25-24(26)27-15-7-12-18(23(30)31)28-22(29)20-14-13-19(32-20)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,13-14,18,21H,7,12,15H2,(H,28,29)(H,30,31)(H4,25,26,27)/t18-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028775
PNG
(CHEMBL3342681)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1noc(n1)C(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C22H24N6O4/c23-22(24)25-13-7-12-16(21(30)31)26-19(29)18-27-20(32-28-18)17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2,(H,26,29)(H,30,31)(H4,23,24,25)/t16-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028775
PNG
(CHEMBL3342681)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1noc(n1)C(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C22H24N6O4/c23-22(24)25-13-7-12-16(21(30)31)26-19(29)18-27-20(32-28-18)17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2,(H,26,29)(H,30,31)(H4,23,24,25)/t16-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50422988
PNG
(CHEMBL230034)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-c1ccc(o1)-[#6](-c1ccccc1)-c1ccccc1)-[#6](-[#8])=O
Show InChI InChI=1S/C24H26N4O4/c25-24(26)27-15-7-12-18(23(30)31)28-22(29)20-14-13-19(32-20)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,13-14,18,21H,7,12,15H2,(H,28,29)(H,30,31)(H4,25,26,27)/t18-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028778
PNG
(CHEMBL3342687)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1nc([nH]c1-c1ccccc1)C(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C29H30N6O3/c30-29(31)32-18-10-17-22(28(37)38)33-27(36)25-24(21-15-8-3-9-16-21)34-26(35-25)23(19-11-4-1-5-12-19)20-13-6-2-7-14-20/h1-9,11-16,22-23H,10,17-18H2,(H,33,36)(H,34,35)(H,37,38)(H4,30,31,32)/t22-/m0/s1
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n/an/a 79n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028778
PNG
(CHEMBL3342687)
Show SMILES NC(=N)NCCC[C@H](NC(=O)c1nc([nH]c1-c1ccccc1)C(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C29H30N6O3/c30-29(31)32-18-10-17-22(28(37)38)33-27(36)25-24(21-15-8-3-9-16-21)34-26(35-25)23(19-11-4-1-5-12-19)20-13-6-2-7-14-20/h1-9,11-16,22-23H,10,17-18H2,(H,33,36)(H,34,35)(H,37,38)(H4,30,31,32)/t22-/m0/s1
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n/an/a 87n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028699
PNG
(CHEMBL3342677)
Show SMILES NC(=N)NCCC[C@H](NC(=O)CCCC(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C23H30N4O3/c24-23(25)26-16-8-14-20(22(29)30)27-21(28)15-7-13-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2,(H,27,28)(H,29,30)(H4,24,25,26)/t20-/m0/s1
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n/an/a 96n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028701
PNG
(CHEMBL3342679)
Show SMILES Cc1nc(oc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C24H27N5O4/c1-15-20(21(30)29-18(23(31)32)13-8-14-27-24(25)26)33-22(28-15)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-14H2,1H3,(H,29,30)(H,31,32)(H4,25,26,27)/t18-/m0/s1
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antibodypedia
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n/an/a 100n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
C3a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50028701
PNG
(CHEMBL3342679)
Show SMILES Cc1nc(oc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C24H27N5O4/c1-15-20(21(30)29-18(23(31)32)13-8-14-27-24(25)26)33-22(28-15)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-14H2,1H3,(H,29,30)(H,31,32)(H4,25,26,27)/t18-/m0/s1
PDB

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UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 100n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method


J Med Chem 57: 8459-70 (2014)


Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N
More data for this
Ligand-Target Pair
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