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Compile Data Set for Download or QSAR

Found 193 hits Enz. Inhib. hit(s) with Target = 'Genome polyprotein' AND taxid = 11082   
Target
(Institution)
LigandTarget
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


(West Nile virus)
BDBM50030459
PNG
(CHEMBL3344321)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC[C@H]1CC[C@@H](CC1)NC(N)=N
Show InChI InChI=1/C28H46Cl2N8O3/c29-21-12-9-19(15-22(21)30)16-25(39)37-24(6-2-4-14-32)27(41)38-23(5-1-3-13-31)26(40)35-17-18-7-10-20(11-8-18)36-28(33)34/h9,12,15,18,20,23-24H,1-8,10-11,13-14,16-17,31-32H2,(H,35,40)(H,37,39)(H,38,41)(H4,33,34,36)/t18-,20-,23-,24-/s2
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130n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of West Nile virus NS2B-NS3 protease


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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820n/an/an/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


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


Bioorg Med Chem 23: 5748-55 (2015)

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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1.30E+3n/an/an/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


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


Bioorg Med Chem 23: 5748-55 (2015)

More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50030461
PNG
(CHEMBL3344320)
Show SMILES CC(C)C[C@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)N[C@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O)C(C)C
Show InChI InChI=1/C65H85N11O13/c1-38(2)32-49-60(84)74-52(36-42-20-12-7-13-21-42)65(89)76-31-15-23-53(76)63(87)73-51(34-41-18-10-6-11-19-41)61(85)70-47(33-40-16-8-5-9-17-40)57(81)48(37-54(67)78)71-59(83)46(28-29-55(79)80)68-50(35-43-24-26-44(77)27-25-43)62(86)75-56(39(3)4)64(88)69-45(22-14-30-66)58(82)72-49/h5-13,16-21,24-27,38-39,45-53,56,68,77H,14-15,22-23,28-37,66H2,1-4H3,(H2,67,78)(H,69,88)(H,70,85)(H,71,83)(H,72,82)(H,73,87)(H,74,84)(H,75,86)(H,79,80)/t45-,46+,47+,48-,49+,50+,51-,52+,53-,56-/s2
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2.00E+3n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of West Nile virus NS2B-NS3 protease


Citation and Details
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50026765
PNG
(CHEMBL3335494)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)c1ccccc1
Show InChI InChI=1/C27H38N8O4/c28-16-8-7-14-20(26(39)35-22(23(29)36)18-10-3-1-4-11-18)34-25(38)21(15-9-17-32-27(30)31)33-24(37)19-12-5-2-6-13-19/h1-6,10-13,20-22H,7-9,14-17,28H2,(H2,29,36)(H,33,37)(H,34,38)(H,35,39)(H4,30,31,32)/t20-,21-,22-/s2
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4.90E+4n/an/an/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


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


Citation and Details
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



Conrad Prebys Center for Chemical Genomics

Curated by ChEMBL


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


Citation and Details
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



Conrad Prebys Center for Chemical Genomics

Curated by ChEMBL


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


Citation and Details
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



Conrad Prebys Center for Chemical Genomics

Curated by ChEMBL


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


Citation and Details
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


Citation and Details
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


Citation and Details
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)

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



Conrad Prebys Center for Chemical Genomics

Curated by ChEMBL


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


Citation and Details
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)

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)

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)

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



Conrad Prebys Center for Chemical Genomics

Curated by ChEMBL


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


Citation and Details
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)

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)

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



Conrad Prebys Center for Chemical Genomics

Curated by ChEMBL


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


Citation and Details
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)

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)

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)

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)

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)

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



Conrad Prebys Center for Chemical Genomics

Curated by ChEMBL


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


Citation and Details
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)

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



Conrad Prebys Center for Chemical Genomics

Curated by ChEMBL


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


Citation and Details
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


Citation and Details
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)

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)

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)

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


Citation and Details
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)

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)

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)

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)

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


Citation and Details
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



Conrad Prebys Center for Chemical Genomics

Curated by ChEMBL


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


Citation and Details
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)

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)

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



Conrad Prebys Center for Chemical Genomics

Curated by ChEMBL


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


Citation and Details
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



Conrad Prebys Center for Chemical Genomics

Curated by ChEMBL


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


Citation and Details
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



Conrad Prebys Center for Chemical Genomics

Curated by ChEMBL


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


Citation and Details
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



Conrad Prebys Center for Chemical Genomics

Curated by ChEMBL


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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50109264
PNG
(CHEMBL3601101)
Show SMILES CC(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/C35H47N9O6S/c1-21(2)20-44-33(49)27(51-35(44)50)19-22-13-15-24(16-14-22)30(46)41-26(12-8-18-40-34(38)39)31(47)42-25(11-6-7-17-36)32(48)43-28(29(37)45)23-9-4-3-5-10-23/h3-5,9-10,13-16,19,21,25-26,28H,6-8,11-12,17-18,20,36H2,1-2H3,(H2,37,45)(H,41,46)(H,42,47)(H,43,48)(H4,38,39,40)/b27-19-/t25-,26-,28-/s2
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n/an/a 6.24E+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)

More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50302012
PNG
(1-benzyl-3-methyl-1H-pyrazol-5-yl 2,6-difluorobenz...)
Show SMILES Cc1cc(OC(=O)c2c(F)cccc2F)n(Cc2ccccc2)n1
Show InChI InChI=1S/C18H14F2N2O2/c1-12-10-16(22(21-12)11-13-6-3-2-4-7-13)24-18(23)17-14(19)8-5-9-15(17)20/h2-10H,11H2,1H3
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n/an/a 8.04E+3n/an/an/an/an/an/a



Conrad Prebys Center for Chemical Genomics

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50302013
PNG
(1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl 2,6-d...)
Show SMILES COc1ccc(Cn2nc(C)cc2OC(=O)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C19H16F2N2O3/c1-12-10-17(26-19(24)18-15(20)4-3-5-16(18)21)23(22-12)11-13-6-8-14(25-2)9-7-13/h3-10H,11H2,1-2H3
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n/an/a 8.71E+3n/an/an/an/an/an/a



Conrad Prebys Center for Chemical Genomics

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50302029
PNG
(CHEMBL584951 | N-(1-(4-methoxyphenylsulfonyl)-3-me...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(C)cc1NC(=O)c1ccccc1
Show InChI InChI=1S/C18H17N3O4S/c1-13-12-17(19-18(22)14-6-4-3-5-7-14)21(20-13)26(23,24)16-10-8-15(25-2)9-11-16/h3-12H,1-2H3,(H,19,22)
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n/an/a 9.20E+3n/an/an/an/an/an/a



Conrad Prebys Center for Chemical Genomics

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50302014
PNG
(1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl 2,6-d...)
Show SMILES COc1ccc(Cn2nc(C)cc2OC(=O)c2c(F)ccc(C)c2F)cc1
Show InChI InChI=1S/C20H18F2N2O3/c1-12-4-9-16(21)18(19(12)22)20(25)27-17-10-13(2)23-24(17)11-14-5-7-15(26-3)8-6-14/h4-10H,11H2,1-3H3
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n/an/a 9.26E+3n/an/an/an/an/an/a



Conrad Prebys Center for Chemical Genomics

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
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