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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50046386   
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


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



Heidelberg University

Curated by ChEMBL


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

Bioorg Med Chem 23: 5748-55 (2015)


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


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



Heidelberg University

Curated by ChEMBL


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

Bioorg Med Chem 23: 5748-55 (2015)


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


(West Nile virus)		BDBM50109138
PNG
(CHEMBL3601351)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(\C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1)C(=O)N[C@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C38H51N9O6S/c39-20-8-7-14-28(35(51)46-31(32(40)48)26-12-5-2-6-13-26)45-34(50)29(15-9-21-43-37(41)42)44-33(49)27-18-16-24(17-19-27)22-30-36(52)47(38(53)54-30)23-25-10-3-1-4-11-25/h2,5-6,12-13,16-19,22,25,28-29,31H,1,3-4,7-11,14-15,20-21,23,39H2,(H2,40,48)(H,44,49)(H,45,50)(H,46,51)(H4,41,42,43)/b30-22-/t28-,29-,31-/m0/s1
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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)		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 |r|
Show InChI InChI=1S/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-/m0/s1
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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 |r|
Show InChI InChI=1S/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-/m0/s1
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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 |r|
Show InChI InChI=1S/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-/m0/s1
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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)		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 |r,TLB:40:31:38:34.35.36,THB:36:35:32:38.37.39,36:37:34.35.40:32,40:35:38:31.32.39,30:31:38:34.35.36|
Show InChI InChI=1S/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?/m0/s1
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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 |r|
Show InChI InChI=1S/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-/m0/s1
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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)		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 |r|
Show InChI InChI=1S/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-/m0/s1
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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)		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 |r|
Show InChI InChI=1S/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-/m0/s1
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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 |r|
Show InChI InChI=1S/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-/m0/s1
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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 |r|
Show InChI InChI=1S/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-/m0/s1
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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)		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 |r|
Show InChI InChI=1S/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-/m0/s1
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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)		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 |r|
Show InChI InChI=1S/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-/m0/s1
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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 |r|
Show InChI InChI=1S/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-/m0/s1
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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 |r|
Show InChI InChI=1S/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-/m0/s1
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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)		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 |r|
Show InChI InChI=1S/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-/m0/s1
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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)		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 |r|
Show InChI InChI=1S/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-/m0/s1
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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 |r|
Show InChI InChI=1S/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-/m0/s1
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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)		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 |r|
Show InChI InChI=1S/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-/m0/s1
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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)		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 |r|
Show InChI InChI=1S/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-/m0/s1
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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)


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