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Compile Data Set for Download or QSAR

Found 188 hits of ic50 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


(West Nile virus)
BDBM35491
PNG
(Benzoic acid 5-amino-1-(4-methoxy-benzenesulfonyl)...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2ccccc2)cc1N
Show InChI InChI=1S/C17H15N3O5S/c1-24-13-7-9-14(10-8-13)26(22,23)20-15(18)11-16(19-20)25-17(21)12-5-3-2-4-6-12/h2-11H,18H2,1H3
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n/an/a 105n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of WNV NS2B-NS3 protease by fluorescence assay


Bioorg Med Chem Lett 19: 5773-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.150
BindingDB Entry DOI: 10.7270/Q2DZ08DP
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM35491
PNG
(Benzoic acid 5-amino-1-(4-methoxy-benzenesulfonyl)...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2ccccc2)cc1N
Show InChI InChI=1S/C17H15N3O5S/c1-24-13-7-9-14(10-8-13)26(22,23)20-15(18)11-16(19-20)25-17(21)12-5-3-2-4-6-12/h2-11H,18H2,1H3
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n/an/a 105n/an/an/an/an/an/a



University of Pittsburgh

Curated by PubChem BioAssay


Assay Description
The HTS assay to identify Inhibitors of West Nile Virus (WNV) NS2bNS3 Proteinase was proposed by Dr Alex Strongin of the Burnham Institute XO1-MH0776...


PubChem Bioassay (2007)


Article DOI: 10.1021/co200147y
BindingDB Entry DOI: 10.7270/Q2222S6W
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM35509
PNG
(2-thiophenecarboxylic acid [5-amino-1-(4-methoxyph...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2cccs2)cc1N
Show InChI InChI=1S/C15H13N3O5S2/c1-22-10-4-6-11(7-5-10)25(20,21)18-13(16)9-14(17-18)23-15(19)12-3-2-8-24-12/h2-9H,16H2,1H3
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n/an/a 110n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of WNV NS2B-NS3 protease by fluorescence assay


Bioorg Med Chem Lett 19: 5773-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.150
BindingDB Entry DOI: 10.7270/Q2DZ08DP
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM35509
PNG
(2-thiophenecarboxylic acid [5-amino-1-(4-methoxyph...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2cccs2)cc1N
Show InChI InChI=1S/C15H13N3O5S2/c1-22-10-4-6-11(7-5-10)25(20,21)18-13(16)9-14(17-18)23-15(19)12-3-2-8-24-12/h2-9H,16H2,1H3
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n/an/a 110n/an/an/an/an/an/a



University of Pittsburgh

Curated by PubChem BioAssay


Assay Description
The HTS assay to identify Inhibitors of West Nile Virus (WNV) NS2bNS3 Proteinase was proposed by Dr Alex Strongin of the Burnham Institute XO1-MH0776...


PubChem Bioassay (2007)


Article DOI: 10.1021/co200147y
BindingDB Entry DOI: 10.7270/Q2222S6W
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM39394
PNG
(2-bromobenzoic acid [5-amino-1-(4-methoxyphenyl)su...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2ccccc2Br)cc1N
Show InChI InChI=1S/C17H14BrN3O5S/c1-25-11-6-8-12(9-7-11)27(23,24)21-15(19)10-16(20-21)26-17(22)13-4-2-3-5-14(13)18/h2-10H,19H2,1H3
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n/an/a 297n/an/an/an/an/an/a



University of Pittsburgh

Curated by PubChem BioAssay


Assay Description
The HTS assay to identify Inhibitors of West Nile Virus (WNV) NS2bNS3 Proteinase was proposed by Dr Alex Strongin of the Burnham Institute XO1-MH0776...


PubChem Bioassay (2007)


Article DOI: 10.1021/co200147y
BindingDB Entry DOI: 10.7270/Q2222S6W
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50302021
PNG
(5-amino-1-(4-methoxyphenylsulfonyl)-1H-pyrazol-3-y...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2c(F)cccc2F)cc1N
Show InChI InChI=1S/C17H13F2N3O5S/c1-26-10-5-7-11(8-6-10)28(24,25)22-14(20)9-15(21-22)27-17(23)16-12(18)3-2-4-13(16)19/h2-9H,20H2,1H3
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n/an/a 310n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of WNV NS2B-NS3 protease by fluorescence assay


Bioorg Med Chem Lett 19: 5773-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.150
BindingDB Entry DOI: 10.7270/Q2DZ08DP
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50030457
PNG
(CHEMBL3344314)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)C1CC1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1/C22H42N8O5/c23-11-3-1-6-15(28-18(31)14-9-10-14)19(32)29-16(7-2-4-12-24)20(33)30-17(21(34)35)8-5-13-27-22(25)26/h14-17H,1-13,23-24H2,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H4,25,26,27)/t15-,16-,17-/s2
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n/an/a 380n/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


(West Nile virus)
BDBM50030458
PNG
(CHEMBL3344313)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1/C25H42N8O5/c26-14-6-4-11-18(31-21(34)17-9-2-1-3-10-17)22(35)32-19(12-5-7-15-27)23(36)33-20(24(37)38)13-8-16-30-25(28)29/h1-3,9-10,18-20H,4-8,11-16,26-27H2,(H,31,34)(H,32,35)(H,33,36)(H,37,38)(H4,28,29,30)/t18-,19-,20-/s2
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n/an/a 420n/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


(West Nile virus)
BDBM32761
PNG
(2-furancarboxylic acid [5-amino-1-(4-methoxyphenyl...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2ccco2)cc1N
Show InChI InChI=1S/C15H13N3O6S/c1-22-10-4-6-11(7-5-10)25(20,21)18-13(16)9-14(17-18)24-15(19)12-3-2-8-23-12/h2-9H,16H2,1H3
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n/an/a 553n/an/an/an/an/an/a



University of Pittsburgh

Curated by PubChem BioAssay


Assay Description
The HTS assay to identify Inhibitors of West Nile Virus (WNV) NS2bNS3 Proteinase was proposed by Dr Alex Strongin of the Burnham Institute XO1-MH0776...


PubChem Bioassay (2007)


Article DOI: 10.1021/co200147y
BindingDB Entry DOI: 10.7270/Q2222S6W
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
Show InChI InChI=1/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-/s2
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n/an/a 750n/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)
BDBM50302022
PNG
(5-amino-1-(4-methoxyphenylsulfonyl)-1H-pyrazol-3-y...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2c(F)ccc(F)c2F)cc1N
Show InChI InChI=1S/C17H12F3N3O5S/c1-27-9-2-4-10(5-3-9)29(25,26)23-13(21)8-14(22-23)28-17(24)15-11(18)6-7-12(19)16(15)20/h2-8H,21H2,1H3
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n/an/a 970n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of WNV NS2B-NS3 protease by fluorescence assay


Bioorg Med Chem Lett 19: 5773-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.150
BindingDB Entry DOI: 10.7270/Q2DZ08DP
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50109050
PNG
(CHEMBL3601349)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(\C=C2/SC(=O)N(CC3CCCC3)C2=O)cc1)C(=O)N[C@H](C(N)=O)c1ccccc1
Show InChI InChI=1/C37H49N9O6S/c38-19-7-6-13-27(34(50)45-30(31(39)47)25-11-2-1-3-12-25)44-33(49)28(14-8-20-42-36(40)41)43-32(48)26-17-15-23(16-18-26)21-29-35(51)46(37(52)53-29)22-24-9-4-5-10-24/h1-3,11-12,15-18,21,24,27-28,30H,4-10,13-14,19-20,22,38H2,(H2,39,47)(H,43,48)(H,44,49)(H,45,50)(H4,40,41,42)/b29-21-/t27-,28-,30-/s2
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n/an/a 1.01E+3n/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)
BDBM50109046
PNG
(CHEMBL3601345)
Show SMILES CCC(CC)N1C(=O)S\C(=C/c2ccc(cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)C1=O
Show InChI InChI=1/C36H49N9O6S/c1-3-25(4-2)45-34(50)28(52-36(45)51)21-22-15-17-24(18-16-22)31(47)42-27(14-10-20-41-35(39)40)32(48)43-26(13-8-9-19-37)33(49)44-29(30(38)46)23-11-6-5-7-12-23/h5-7,11-12,15-18,21,25-27,29H,3-4,8-10,13-14,19-20,37H2,1-2H3,(H2,38,46)(H,42,47)(H,43,48)(H,44,49)(H4,39,40,41)/b28-21-/t26-,27-,29-/s2
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n/an/a 1.12E+3n/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)
BDBM50109139
PNG
(CHEMBL3601352)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(\C=C2/SC(=O)N(CCC3CCCCC3)C2=O)cc1)C(=O)N[C@H](C(N)=O)c1ccccc1
Show InChI InChI=1/C39H53N9O6S/c40-21-8-7-14-29(36(52)47-32(33(41)49)27-12-5-2-6-13-27)46-35(51)30(15-9-22-44-38(42)43)45-34(50)28-18-16-26(17-19-28)24-31-37(53)48(39(54)55-31)23-20-25-10-3-1-4-11-25/h2,5-6,12-13,16-19,24-25,29-30,32H,1,3-4,7-11,14-15,20-23,40H2,(H2,41,49)(H,45,50)(H,46,51)(H,47,52)(H4,42,43,44)/b31-24-/t29-,30-,32-/s2
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n/an/a 1.13E+3n/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)
BDBM32783
PNG
(2-thiophenecarboxylic acid [5-amino-1-(4-fluorophe...)
Show SMILES Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C14H10FN3O4S2/c15-9-3-5-10(6-4-9)24(20,21)18-12(16)8-13(17-18)22-14(19)11-2-1-7-23-11/h1-8H,16H2
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n/an/a 1.16E+3n/an/an/an/an/an/a



University of Pittsburgh

Curated by PubChem BioAssay


Assay Description
The HTS assay to identify Inhibitors of West Nile Virus (WNV) NS2bNS3 Proteinase was proposed by Dr Alex Strongin of the Burnham Institute XO1-MH0776...


PubChem Bioassay (2007)


Article DOI: 10.1021/co200147y
BindingDB Entry DOI: 10.7270/Q2222S6W
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50302023
PNG
(5-amino-1-(4-methoxyphenylsulfonyl)-1H-pyrazol-3-y...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2sccc2Cl)cc1N
Show InChI InChI=1S/C15H12ClN3O5S2/c1-23-9-2-4-10(5-3-9)26(21,22)19-12(17)8-13(18-19)24-15(20)14-11(16)6-7-25-14/h2-8H,17H2,1H3
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n/an/a 1.22E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of WNV NS2B-NS3 protease by fluorescence assay


Bioorg Med Chem Lett 19: 5773-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.150
BindingDB Entry DOI: 10.7270/Q2DZ08DP
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM39396
PNG
(2-bromobenzoic acid (5-amino-1-besyl-pyrazol-3-yl)...)
Show SMILES Nc1cc(OC(=O)c2ccccc2Br)nn1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C16H12BrN3O4S/c17-13-9-5-4-8-12(13)16(21)24-15-10-14(18)20(19-15)25(22,23)11-6-2-1-3-7-11/h1-10H,18H2
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n/an/a 1.26E+3n/an/an/an/an/an/a



University of Pittsburgh

Curated by PubChem BioAssay


Assay Description
The HTS assay to identify Inhibitors of West Nile Virus (WNV) NS2bNS3 Proteinase was proposed by Dr Alex Strongin of the Burnham Institute XO1-MH0776...


PubChem Bioassay (2007)


Article DOI: 10.1021/co200147y
BindingDB Entry DOI: 10.7270/Q2222S6W
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50109142
PNG
(CHEMBL3601354)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(\C=C2/SC(=O)N(CC34CC5CC(CC(C5)C3)C4)C2=O)cc1)C(=O)N[C@H](C(N)=O)c1ccccc1
Show InChI InChI=1/C42H55N9O6S/c43-15-5-4-9-31(38(55)50-34(35(44)52)29-7-2-1-3-8-29)49-37(54)32(10-6-16-47-40(45)46)48-36(53)30-13-11-25(12-14-30)20-33-39(56)51(41(57)58-33)24-42-21-26-17-27(22-42)19-28(18-26)23-42/h1-3,7-8,11-14,20,26-28,31-32,34H,4-6,9-10,15-19,21-24,43H2,(H2,44,52)(H,48,53)(H,49,54)(H,50,55)(H4,45,46,47)/b33-20-/t26?,27?,28?,31-,32-,34-,42?/s2
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n/an/a 1.27E+3n/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)
BDBM50109047
PNG
(CHEMBL3601346)
Show SMILES CCC(CC)CN1C(=O)S\C(=C/c2ccc(cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)C1=O
Show InChI InChI=1/C37H51N9O6S/c1-3-23(4-2)22-46-35(51)29(53-37(46)52)21-24-15-17-26(18-16-24)32(48)43-28(14-10-20-42-36(40)41)33(49)44-27(13-8-9-19-38)34(50)45-30(31(39)47)25-11-6-5-7-12-25/h5-7,11-12,15-18,21,23,27-28,30H,3-4,8-10,13-14,19-20,22,38H2,1-2H3,(H2,39,47)(H,43,48)(H,44,49)(H,45,50)(H4,40,41,42)/b29-21-/t27-,28-,30-/s2
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n/an/a 1.35E+3n/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)
BDBM32778
PNG
(MLS000081703 | SMR000062919 | [2-(2-cyanoethyl)-5-...)
Show SMILES Cc1cc(OC(=O)c2ccccc2)n(CCC#N)n1
Show InChI InChI=1S/C14H13N3O2/c1-11-10-13(17(16-11)9-5-8-15)19-14(18)12-6-3-2-4-7-12/h2-4,6-7,10H,5,9H2,1H3
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n/an/a 1.35E+3n/an/an/an/an/an/a



University of Pittsburgh

Curated by PubChem BioAssay


Assay Description
The HTS assay to identify Inhibitors of West Nile Virus (WNV) NS2bNS3 Proteinase was proposed by Dr Alex Strongin of the Burnham Institute XO1-MH0776...


PubChem Bioassay (2007)


Article DOI: 10.1021/co200147y
BindingDB Entry DOI: 10.7270/Q2222S6W
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM32778
PNG
(MLS000081703 | SMR000062919 | [2-(2-cyanoethyl)-5-...)
Show SMILES Cc1cc(OC(=O)c2ccccc2)n(CCC#N)n1
Show InChI InChI=1S/C14H13N3O2/c1-11-10-13(17(16-11)9-5-8-15)19-14(18)12-6-3-2-4-7-12/h2-4,6-7,10H,5,9H2,1H3
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n/an/a 1.35E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of WNV NS2B-NS3 protease by fluorescence assay


Bioorg Med Chem Lett 19: 5773-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.150
BindingDB Entry DOI: 10.7270/Q2DZ08DP
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50109049
PNG
(CHEMBL3601348)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(\C=C2/SC(=O)N(CC3CCC3)C2=O)cc1)C(=O)N[C@H](C(N)=O)c1ccccc1
Show InChI InChI=1/C36H47N9O6S/c37-18-5-4-12-26(33(49)44-29(30(38)46)24-10-2-1-3-11-24)43-32(48)27(13-7-19-41-35(39)40)42-31(47)25-16-14-22(15-17-25)20-28-34(50)45(36(51)52-28)21-23-8-6-9-23/h1-3,10-11,14-17,20,23,26-27,29H,4-9,12-13,18-19,21,37H2,(H2,38,46)(H,42,47)(H,43,48)(H,44,49)(H4,39,40,41)/b28-20-/t26-,27-,29-/s2
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n/an/a 1.39E+3n/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)
BDBM50127623
PNG
(CHEMBL3628260)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1
Show InChI InChI=1/C31H38N6O4/c32-18-8-7-13-25(30(40)37-27(28(34)38)23-9-3-1-4-10-23)35-31(41)26(19-21-14-16-22(20-33)17-15-21)36-29(39)24-11-5-2-6-12-24/h1-6,9-12,14-17,25-27H,7-8,13,18-20,32-33H2,(H2,34,38)(H,35,41)(H,36,39)(H,37,40)/t25-,26-,27-/s2
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n/an/a 1.60E+3n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


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


J Med Chem 58: 7719-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00612
BindingDB Entry DOI: 10.7270/Q2SB47K7
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM32756
PNG
(2-furancarboxylic acid [5-amino-1-(4-fluorophenyl)...)
Show SMILES Nc1cc(OC(=O)c2ccco2)nn1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C14H10FN3O5S/c15-9-3-5-10(6-4-9)24(20,21)18-12(16)8-13(17-18)23-14(19)11-2-1-7-22-11/h1-8H,16H2
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n/an/a 1.65E+3n/an/an/an/an/an/a



University of Pittsburgh

Curated by PubChem BioAssay


Assay Description
The HTS assay to identify Inhibitors of West Nile Virus (WNV) NS2bNS3 Proteinase was proposed by Dr Alex Strongin of the Burnham Institute XO1-MH0776...


PubChem Bioassay (2007)


Article DOI: 10.1021/co200147y
BindingDB Entry DOI: 10.7270/Q2222S6W
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50109048
PNG
(CHEMBL3601347)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(\C=C2/SC(=O)N(C3CCC3)C2=O)cc1)C(=O)N[C@H](C(N)=O)c1ccccc1
Show InChI InChI=1/C35H45N9O6S/c36-18-5-4-12-25(32(48)43-28(29(37)45)22-8-2-1-3-9-22)42-31(47)26(13-7-19-40-34(38)39)41-30(46)23-16-14-21(15-17-23)20-27-33(49)44(35(50)51-27)24-10-6-11-24/h1-3,8-9,14-17,20,24-26,28H,4-7,10-13,18-19,36H2,(H2,37,45)(H,41,46)(H,42,47)(H,43,48)(H4,38,39,40)/b27-20-/t25-,26-,28-/s2
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n/an/a 1.69E+3n/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)
BDBM50109112
PNG
(CHEMBL3601350)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(\C=C2/SC(=O)N(C3CCCCC3)C2=O)cc1)C(=O)N[C@H](C(N)=O)c1ccccc1
Show InChI InChI=1/C37H49N9O6S/c38-20-8-7-14-27(34(50)45-30(31(39)47)24-10-3-1-4-11-24)44-33(49)28(15-9-21-42-36(40)41)43-32(48)25-18-16-23(17-19-25)22-29-35(51)46(37(52)53-29)26-12-5-2-6-13-26/h1,3-4,10-11,16-19,22,26-28,30H,2,5-9,12-15,20-21,38H2,(H2,39,47)(H,43,48)(H,44,49)(H,45,50)(H4,40,41,42)/b29-22-/t27-,28-,30-/s2
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n/an/a 1.71E+3n/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)
BDBM50109265
PNG
(CHEMBL3601102)
Show SMILES CC(C)CCN1C(=O)S\C(=C/c2ccc(cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)C1=O
Show InChI InChI=1/C36H49N9O6S/c1-22(2)17-20-45-34(50)28(52-36(45)51)21-23-13-15-25(16-14-23)31(47)42-27(12-8-19-41-35(39)40)32(48)43-26(11-6-7-18-37)33(49)44-29(30(38)46)24-9-4-3-5-10-24/h3-5,9-10,13-16,21-22,26-27,29H,6-8,11-12,17-20,37H2,1-2H3,(H2,38,46)(H,42,47)(H,43,48)(H,44,49)(H4,39,40,41)/b28-21-/t26-,27-,29-/s2
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n/an/a 1.76E+3n/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)
BDBM50302024
PNG
(5-amino-1-(4-methoxyphenylsulfonyl)-1H-pyrazol-3-y...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2c(F)cc(F)cc2F)cc1N
Show InChI InChI=1S/C17H12F3N3O5S/c1-27-10-2-4-11(5-3-10)29(25,26)23-14(21)8-15(22-23)28-17(24)16-12(19)6-9(18)7-13(16)20/h2-8H,21H2,1H3
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n/an/a 1.83E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of WNV NS2B-NS3 protease by fluorescence assay


Bioorg Med Chem Lett 19: 5773-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.150
BindingDB Entry DOI: 10.7270/Q2DZ08DP
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50109267
PNG
(CHEMBL3601104)
Show SMILES CC(C)(C)CCN1C(=O)S\C(=C/c2ccc(cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)C1=O
Show InChI InChI=1/C37H51N9O6S/c1-37(2,3)18-21-46-34(51)28(53-36(46)52)22-23-14-16-25(17-15-23)31(48)43-27(13-9-20-42-35(40)41)32(49)44-26(12-7-8-19-38)33(50)45-29(30(39)47)24-10-5-4-6-11-24/h4-6,10-11,14-17,22,26-27,29H,7-9,12-13,18-21,38H2,1-3H3,(H2,39,47)(H,43,48)(H,44,49)(H,45,50)(H4,40,41,42)/b28-22-/t26-,27-,29-/s2
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n/an/a 1.91E+3n/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)
BDBM50302025
PNG
(5-amino-1-(4-methoxyphenylsulfonyl)-1H-pyrazol-3-y...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2ccc(F)cc2F)cc1N
Show InChI InChI=1S/C17H13F2N3O5S/c1-26-11-3-5-12(6-4-11)28(24,25)22-15(20)9-16(21-22)27-17(23)13-7-2-10(18)8-14(13)19/h2-9H,20H2,1H3
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n/an/a 1.96E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of WNV NS2B-NS3 protease by fluorescence assay


Bioorg Med Chem Lett 19: 5773-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.150
BindingDB Entry DOI: 10.7270/Q2DZ08DP
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50030455
PNG
(CHEMBL3344316)
Show SMILES Oc1c(ccc2cccnc12)C(Nc1nccs1)c1cccc(OCc2ccccc2)c1
Show InChI InChI=1/C26H21N3O2S/c30-25-22(12-11-19-9-5-13-27-24(19)25)23(29-26-28-14-15-32-26)20-8-4-10-21(16-20)31-17-18-6-2-1-3-7-18/h1-16,23,30H,17H2,(H,28,29)
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n/an/a 2.01E+3n/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


(West Nile virus)
BDBM50109266
PNG
(CHEMBL3601103)
Show SMILES CC(C)(C)CN1C(=O)S\C(=C/c2ccc(cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)C1=O
Show InChI InChI=1/C36H49N9O6S/c1-36(2,3)21-45-33(50)27(52-35(45)51)20-22-14-16-24(17-15-22)30(47)42-26(13-9-19-41-34(39)40)31(48)43-25(12-7-8-18-37)32(49)44-28(29(38)46)23-10-5-4-6-11-23/h4-6,10-11,14-17,20,25-26,28H,7-9,12-13,18-19,21,37H2,1-3H3,(H2,38,46)(H,42,47)(H,43,48)(H,44,49)(H4,39,40,41)/b27-20-/t25-,26-,28-/s2
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n/an/a 2.03E+3n/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)
BDBM50109141
PNG
(CHEMBL3601353)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(\C=C2/SC(=O)N(C3CCCCCC3)C2=O)cc1)C(=O)N[C@H](C(N)=O)c1ccccc1
Show InChI InChI=1/C38H51N9O6S/c39-21-9-8-15-28(35(51)46-31(32(40)48)25-11-4-3-5-12-25)45-34(50)29(16-10-22-43-37(41)42)44-33(49)26-19-17-24(18-20-26)23-30-36(52)47(38(53)54-30)27-13-6-1-2-7-14-27/h3-5,11-12,17-20,23,27-29,31H,1-2,6-10,13-16,21-22,39H2,(H2,40,48)(H,44,49)(H,45,50)(H,46,51)(H4,41,42,43)/b30-23-/t28-,29-,31-/s2
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n/an/a 2.11E+3n/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)
BDBM50109144
PNG
(CHEMBL3601356)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(\C=C2/SC(=O)N(CCC#C)C2=O)cc1)C(=O)N[C@H](C(N)=O)c1ccccc1
Show InChI InChI=1/C35H43N9O6S/c1-2-3-20-44-33(49)27(51-35(44)50)21-22-14-16-24(17-15-22)30(46)41-26(13-9-19-40-34(38)39)31(47)42-25(12-7-8-18-36)32(48)43-28(29(37)45)23-10-5-4-6-11-23/h1,4-6,10-11,14-17,21,25-26,28H,3,7-9,12-13,18-20,36H2,(H2,37,45)(H,41,46)(H,42,47)(H,43,48)(H4,38,39,40)/b27-21-/t25-,26-,28-/s2
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n/an/a 2.12E+3n/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)
BDBM50030456
PNG
(CHEMBL3344319)
Show SMILES CCCSc1nnc(s1)N1C(C(C(=O)c2ccc(Cl)cc2)=C(O)C1=O)c1ccc(Cl)cc1
Show InChI InChI=1/C22H17Cl2N3O3S2/c1-2-11-31-22-26-25-21(32-22)27-17(12-3-7-14(23)8-4-12)16(19(29)20(27)30)18(28)13-5-9-15(24)10-6-13/h3-10,17,29H,2,11H2,1H3
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Non-competitive 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


(West Nile virus)
BDBM50109143
PNG
(CHEMBL3601355)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(\C=C2/SC(=O)N(CC#C)C2=O)cc1)C(=O)N[C@H](C(N)=O)c1ccccc1
Show InChI InChI=1/C34H41N9O6S/c1-2-19-43-32(48)26(50-34(43)49)20-21-13-15-23(16-14-21)29(45)40-25(12-8-18-39-33(37)38)30(46)41-24(11-6-7-17-35)31(47)42-27(28(36)44)22-9-4-3-5-10-22/h1,3-5,9-10,13-16,20,24-25,27H,6-8,11-12,17-19,35H2,(H2,36,44)(H,40,45)(H,41,46)(H,42,47)(H4,37,38,39)/b26-20-/t24-,25-,27-/s2
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n/an/a 2.36E+3n/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)
BDBM32784
PNG
(2-thiophenecarboxylic acid [5-amino-1-(benzenesulf...)
Show SMILES Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O4S2/c15-12-9-13(21-14(18)11-7-4-8-22-11)16-17(12)23(19,20)10-5-2-1-3-6-10/h1-9H,15H2
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n/an/a 2.38E+3n/an/an/an/an/an/a



University of Pittsburgh

Curated by PubChem BioAssay


Assay Description
The HTS assay to identify Inhibitors of West Nile Virus (WNV) NS2bNS3 Proteinase was proposed by Dr Alex Strongin of the Burnham Institute XO1-MH0776...


PubChem Bioassay (2007)


Article DOI: 10.1021/co200147y
BindingDB Entry DOI: 10.7270/Q2222S6W
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM32755
PNG
(2-thiophenecarboxylic acid [5-amino-1-(4-methylphe...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2cccs2)cc1N
Show InChI InChI=1S/C15H13N3O4S2/c1-10-4-6-11(7-5-10)24(20,21)18-13(16)9-14(17-18)22-15(19)12-3-2-8-23-12/h2-9H,16H2,1H3
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n/an/a 2.41E+3n/an/an/an/an/an/a



University of Pittsburgh

Curated by PubChem BioAssay


Assay Description
The HTS assay to identify Inhibitors of West Nile Virus (WNV) NS2bNS3 Proteinase was proposed by Dr Alex Strongin of the Burnham Institute XO1-MH0776...


PubChem Bioassay (2007)


Article DOI: 10.1021/co200147y
BindingDB Entry DOI: 10.7270/Q2222S6W
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50127569
PNG
(CHEMBL3628271)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1cccc(NC(N)=N)c1)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1
Show InChI InChI=1/C31H38N8O4/c32-17-8-7-16-24(29(42)39-26(27(33)40)21-11-3-1-4-12-21)37-30(43)25(38-28(41)22-13-5-2-6-14-22)19-20-10-9-15-23(18-20)36-31(34)35/h1-6,9-15,18,24-26H,7-8,16-17,19,32H2,(H2,33,40)(H,37,43)(H,38,41)(H,39,42)(H4,34,35,36)/t24-,25-,26-/s2
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n/an/a 2.48E+3n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


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


J Med Chem 58: 7719-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00612
BindingDB Entry DOI: 10.7270/Q2SB47K7
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50109045
PNG
(CHEMBL3601105)
Show SMILES CCC(C)N1C(=O)S\C(=C/c2ccc(cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)C1=O
Show InChI InChI=1/C35H47N9O6S/c1-3-21(2)44-33(49)27(51-35(44)50)20-22-14-16-24(17-15-22)30(46)41-26(13-9-19-40-34(38)39)31(47)42-25(12-7-8-18-36)32(48)43-28(29(37)45)23-10-5-4-6-11-23/h4-6,10-11,14-17,20-21,25-26,28H,3,7-9,12-13,18-19,36H2,1-2H3,(H2,37,45)(H,41,46)(H,42,47)(H,43,48)(H4,38,39,40)/b27-20-/t21?,25-,26-,28-/s2
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n/an/a 2.50E+3n/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)
BDBM50109145
PNG
(CHEMBL3601357)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(\C=C2/SC(=O)N(CCCC#C)C2=O)cc1)C(=O)N[C@H](C(N)=O)c1ccccc1
Show InChI InChI=1/C36H45N9O6S/c1-2-3-9-21-45-34(50)28(52-36(45)51)22-23-15-17-25(18-16-23)31(47)42-27(14-10-20-41-35(39)40)32(48)43-26(13-7-8-19-37)33(49)44-29(30(38)46)24-11-5-4-6-12-24/h1,4-6,11-12,15-18,22,26-27,29H,3,7-10,13-14,19-21,37H2,(H2,38,46)(H,42,47)(H,43,48)(H,44,49)(H4,39,40,41)/b28-22-/t26-,27-,29-/s2
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n/an/a 2.75E+3n/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)
BDBM50030462
PNG
(CHEMBL3344317)
Show SMILES CCc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnc(-c5ccccc5)n4C)cc3s2)cc1
Show InChI InChI=1S/C28H26N6O2S3/c1-3-18-9-11-20(12-10-18)29-25(36)17-38-28-31-22-14-13-21(15-23(22)39-28)30-24(35)16-37-27-33-32-26(34(27)2)19-7-5-4-6-8-19/h4-15H,3,16-17H2,1-2H3,(H,29,36)(H,30,35)
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n/an/a 3.40E+3n/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


(West Nile virus)
BDBM50302026
PNG
(5-amino-1-(4-methoxyphenylsulfonyl)-1H-pyrazol-3-y...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2ccccc2C)cc1N
Show InChI InChI=1S/C18H17N3O5S/c1-12-5-3-4-6-15(12)18(22)26-17-11-16(19)21(20-17)27(23,24)14-9-7-13(25-2)8-10-14/h3-11H,19H2,1-2H3
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n/an/a 3.55E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of WNV NS2B-NS3 protease by fluorescence assay


Bioorg Med Chem Lett 19: 5773-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.150
BindingDB Entry DOI: 10.7270/Q2DZ08DP
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50109263
PNG
(CHEMBL3601100)
Show SMILES CC(C)N1C(=O)S\C(=C/c2ccc(cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)C1=O
Show InChI InChI=1/C34H45N9O6S/c1-20(2)43-32(48)26(50-34(43)49)19-21-13-15-23(16-14-21)29(45)40-25(12-8-18-39-33(37)38)30(46)41-24(11-6-7-17-35)31(47)42-27(28(36)44)22-9-4-3-5-10-22/h3-5,9-10,13-16,19-20,24-25,27H,6-8,11-12,17-18,35H2,1-2H3,(H2,36,44)(H,40,45)(H,41,46)(H,42,47)(H4,37,38,39)/b26-19-/t24-,25-,27-/s2
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n/an/a 3.59E+3n/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)
BDBM50127568
PNG
(CHEMBL3628265)
Show SMILES CC(=O)Nc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)c2ccccc2)cc1
Show InChI InChI=1/C32H38N6O5/c1-21(39)35-25-17-15-22(16-18-25)20-27(37-30(41)24-12-6-3-7-13-24)32(43)36-26(14-8-9-19-33)31(42)38-28(29(34)40)23-10-4-2-5-11-23/h2-7,10-13,15-18,26-28H,8-9,14,19-20,33H2,1H3,(H2,34,40)(H,35,39)(H,36,43)(H,37,41)(H,38,42)/t26-,27-,28-/s2
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n/an/a 3.85E+3n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


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


J Med Chem 58: 7719-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00612
BindingDB Entry DOI: 10.7270/Q2SB47K7
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50302011
PNG
(1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl benzo...)
Show SMILES COc1ccc(Cn2nc(C)cc2OC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C19H18N2O3/c1-14-12-18(24-19(22)16-6-4-3-5-7-16)21(20-14)13-15-8-10-17(23-2)11-9-15/h3-12H,13H2,1-2H3
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n/an/a 4.03E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of WNV NS2B-NS3 protease by fluorescence assay


Bioorg Med Chem Lett 19: 5773-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.150
BindingDB Entry DOI: 10.7270/Q2DZ08DP
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50302027
PNG
(5-amino-1-(4-methoxyphenylsulfonyl)-1H-pyrazol-3-y...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2c(F)ccc(C)c2F)cc1N
Show InChI InChI=1S/C18H15F2N3O5S/c1-10-3-8-13(19)16(17(10)20)18(24)28-15-9-14(21)23(22-15)29(25,26)12-6-4-11(27-2)5-7-12/h3-9H,21H2,1-2H3
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n/an/a 4.28E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of WNV NS2B-NS3 protease by fluorescence assay


Bioorg Med Chem Lett 19: 5773-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.150
BindingDB Entry DOI: 10.7270/Q2DZ08DP
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50302002
PNG
(5-amino-1-(4-methoxyphenylsulfonyl)-1H-pyrazol-3-y...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2cc(F)ccc2F)cc1N
Show InChI InChI=1S/C17H13F2N3O5S/c1-26-11-3-5-12(6-4-11)28(24,25)22-15(20)9-16(21-22)27-17(23)13-8-10(18)2-7-14(13)19/h2-9H,20H2,1H3
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n/an/a 4.90E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of WNV NS2B-NS3 protease by fluorescence assay


Bioorg Med Chem Lett 19: 5773-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.150
BindingDB Entry DOI: 10.7270/Q2DZ08DP
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50302003
PNG
(5-amino-1-(4-methoxyphenylsulfonyl)-1H-pyrazol-3-y...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2sccc2C)cc1N
Show InChI InChI=1S/C16H15N3O5S2/c1-10-7-8-25-15(10)16(20)24-14-9-13(17)19(18-14)26(21,22)12-5-3-11(23-2)4-6-12/h3-9H,17H2,1-2H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of WNV NS2B-NS3 protease by fluorescence assay


Bioorg Med Chem Lett 19: 5773-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.150
BindingDB Entry DOI: 10.7270/Q2DZ08DP
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50030460
PNG
(CHEMBL3344318)
Show SMILES Cc1ccc2NC(c3ccc(Cl)cc3)[n+]3[nH]c(SCc4ccccc4)nc(=O)c3-c2c1
Show InChI InChI=1/C24H19ClN4OS/c1-15-7-12-20-19(13-15)21-23(30)27-24(31-14-16-5-3-2-4-6-16)28-29(21)22(26-20)17-8-10-18(25)11-9-17/h2-13,22H,14H2,1H3,(H,27,28,30)/p+1
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n/an/a 5.41E+3n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Non-competitive 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
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