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PubMed code 31176698

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
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


(Dengue virus 2)		BDBM50522790
PNG
(CHEMBL3741422)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1 |r|
Show InChI InChI=1S/C34H44N8O5/c35-20-8-7-14-27(41-32(45)28(15-9-21-39-34(37)38)40-31(44)25-12-5-2-6-13-25)33(46)42-29(30(36)43)24-16-18-26(19-17-24)47-22-23-10-3-1-4-11-23/h1-6,10-13,16-19,27-29H,7-9,14-15,20-22,35H2,(H2,36,43)(H,40,44)(H,41,45)(H,42,46)(H4,37,38,39)/t27-,28-,29+/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrat...

Bioorg Med Chem Lett 29: 1913-1917 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.054
BindingDB Entry DOI: 10.7270/Q2T15723
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)		BDBM50522792
PNG
(CHEMBL4469272)
Show SMILES C[C@](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1)(C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H40N8O4/c1-28(26(30)40,20-13-6-3-7-14-20)36-25(39)22(15-8-9-17-29)35-24(38)21(16-10-18-33-27(31)32)34-23(37)19-11-4-2-5-12-19/h2-7,11-14,21-22H,8-10,15-18,29H2,1H3,(H2,30,40)(H,34,37)(H,35,38)(H,36,39)(H4,31,32,33)/t21-,22-,28+/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrat...

Bioorg Med Chem Lett 29: 1913-1917 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.054
BindingDB Entry DOI: 10.7270/Q2T15723
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)		BDBM50522790
PNG
(CHEMBL3741422)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1 |r|
Show InChI InChI=1S/C34H44N8O5/c35-20-8-7-14-27(41-32(45)28(15-9-21-39-34(37)38)40-31(44)25-12-5-2-6-13-25)33(46)42-29(30(36)43)24-16-18-26(19-17-24)47-22-23-10-3-1-4-11-23/h1-6,10-13,16-19,27-29H,7-9,14-15,20-22,35H2,(H2,36,43)(H,40,44)(H,41,45)(H,42,46)(H4,37,38,39)/t27-,28-,29+/m0/s1
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n/an/a 800n/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...

Bioorg Med Chem Lett 29: 1913-1917 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.054
BindingDB Entry DOI: 10.7270/Q2T15723
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)		BDBM50522787
PNG
(CHEMBL4464884)
Show SMILES CC(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1)(C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H40N8O4/c1-28(26(30)40,20-13-6-3-7-14-20)36-25(39)22(15-8-9-17-29)35-24(38)21(16-10-18-33-27(31)32)34-23(37)19-11-4-2-5-12-19/h2-7,11-14,21-22H,8-10,15-18,29H2,1H3,(H2,30,40)(H,34,37)(H,35,38)(H,36,39)(H4,31,32,33)/t21-,22-,28?/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrat...

Bioorg Med Chem Lett 29: 1913-1917 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.054
BindingDB Entry DOI: 10.7270/Q2T15723
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)		BDBM50522793
PNG
(CHEMBL4545026)
Show SMILES CN([C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C35H46N8O5/c1-43(34(47)26-13-6-3-7-14-26)29(16-10-22-40-35(38)39)33(46)41-28(15-8-9-21-36)32(45)42-30(31(37)44)25-17-19-27(20-18-25)48-23-24-11-4-2-5-12-24/h2-7,11-14,17-20,28-30H,8-10,15-16,21-23,36H2,1H3,(H2,37,44)(H,41,46)(H,42,45)(H4,38,39,40)/t28-,29-,30+/m0/s1
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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 Dengue virus serotype 2 NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrat...

Bioorg Med Chem Lett 29: 1913-1917 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.054
BindingDB Entry DOI: 10.7270/Q2T15723
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)		BDBM50522789
PNG
(CHEMBL4474101)
Show SMILES CN([C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@](C)(C(N)=O)c1ccccc1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C29H42N8O4/c1-29(27(31)41,21-14-7-4-8-15-21)36-24(38)22(16-9-10-18-30)35-25(39)23(17-11-19-34-28(32)33)37(2)26(40)20-12-5-3-6-13-20/h3-8,12-15,22-23H,9-11,16-19,30H2,1-2H3,(H2,31,41)(H,35,39)(H,36,38)(H4,32,33,34)/t22-,23-,29+/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrat...

Bioorg Med Chem Lett 29: 1913-1917 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.054
BindingDB Entry DOI: 10.7270/Q2T15723
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)		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 |r|
Show InChI InChI=1S/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-/m0/s1
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Article
PubMed
n/an/a 3.30E+3n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrat...

Bioorg Med Chem Lett 29: 1913-1917 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.054
BindingDB Entry DOI: 10.7270/Q2T15723
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)		BDBM50522785
PNG
(CHEMBL4563546)
Show SMILES CN([C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccccc1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H40N8O4/c1-36(27(40)20-13-6-3-7-14-20)22(16-10-18-33-28(31)32)26(39)34-21(15-8-9-17-29)25(38)35-23(24(30)37)19-11-4-2-5-12-19/h2-7,11-14,21-23H,8-10,15-18,29H2,1H3,(H2,30,37)(H,34,39)(H,35,38)(H4,31,32,33)/t21-,22-,23+/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrat...

Bioorg Med Chem Lett 29: 1913-1917 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.054
BindingDB Entry DOI: 10.7270/Q2T15723
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)		BDBM50522791
PNG
(CHEMBL3740277)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/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+/m0/s1
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n/an/a 3.80E+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...

Bioorg Med Chem Lett 29: 1913-1917 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.054
BindingDB Entry DOI: 10.7270/Q2T15723
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)		BDBM50522791
PNG
(CHEMBL3740277)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/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+/m0/s1
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Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrat...

Bioorg Med Chem Lett 29: 1913-1917 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.054
BindingDB Entry DOI: 10.7270/Q2T15723
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)		BDBM50522786
PNG
(CHEMBL4519077)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)C(=O)c1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H38N8O5/c29-16-8-7-14-20(26(40)36-22(24(30)38)18-10-3-1-4-11-18)34-25(39)21(15-9-17-33-28(31)32)35-27(41)23(37)19-12-5-2-6-13-19/h1-6,10-13,20-22H,7-9,14-17,29H2,(H2,30,38)(H,34,39)(H,35,41)(H,36,40)(H4,31,32,33)/t20-,21-,22+/m0/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrat...

Bioorg Med Chem Lett 29: 1913-1917 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.054
BindingDB Entry DOI: 10.7270/Q2T15723
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)		BDBM50522793
PNG
(CHEMBL4545026)
Show SMILES CN([C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C35H46N8O5/c1-43(34(47)26-13-6-3-7-14-26)29(16-10-22-40-35(38)39)33(46)41-28(15-8-9-21-36)32(45)42-30(31(37)44)25-17-19-27(20-18-25)48-23-24-11-4-2-5-12-24/h2-7,11-14,17-20,28-30H,8-10,15-16,21-23,36H2,1H3,(H2,37,44)(H,41,46)(H,42,45)(H4,38,39,40)/t28-,29-,30+/m0/s1
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n/an/a 7.10E+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...

Bioorg Med Chem Lett 29: 1913-1917 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.054
BindingDB Entry DOI: 10.7270/Q2T15723
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)		BDBM50522788
PNG
(CHEMBL4519543)
Show SMILES C[C@@](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1)(C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H40N8O4/c1-28(26(30)40,20-13-6-3-7-14-20)36-25(39)22(15-8-9-17-29)35-24(38)21(16-10-18-33-27(31)32)34-23(37)19-11-4-2-5-12-19/h2-7,11-14,21-22H,8-10,15-18,29H2,1H3,(H2,30,40)(H,34,37)(H,35,38)(H,36,39)(H4,31,32,33)/t21-,22-,28-/m0/s1
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n/an/a 9.50E+3n/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrat...

Bioorg Med Chem Lett 29: 1913-1917 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.054
BindingDB Entry DOI: 10.7270/Q2T15723
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)		BDBM50522792
PNG
(CHEMBL4469272)
Show SMILES C[C@](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1)(C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H40N8O4/c1-28(26(30)40,20-13-6-3-7-14-20)36-25(39)22(15-8-9-17-29)35-24(38)21(16-10-18-33-27(31)32)34-23(37)19-11-4-2-5-12-19/h2-7,11-14,21-22H,8-10,15-18,29H2,1H3,(H2,30,40)(H,34,37)(H,35,38)(H,36,39)(H4,31,32,33)/t21-,22-,28+/m0/s1
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n/an/a 1.43E+4n/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...

Bioorg Med Chem Lett 29: 1913-1917 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.054
BindingDB Entry DOI: 10.7270/Q2T15723
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)		BDBM50522787
PNG
(CHEMBL4464884)
Show SMILES CC(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1)(C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H40N8O4/c1-28(26(30)40,20-13-6-3-7-14-20)36-25(39)22(15-8-9-17-29)35-24(38)21(16-10-18-33-27(31)32)34-23(37)19-11-4-2-5-12-19/h2-7,11-14,21-22H,8-10,15-18,29H2,1H3,(H2,30,40)(H,34,37)(H,35,38)(H,36,39)(H4,31,32,33)/t21-,22-,28?/m0/s1
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n/an/a 2.43E+4n/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...

Bioorg Med Chem Lett 29: 1913-1917 (2019)


Article DOI: 10.1016/j.bmcl.2019.05.054
BindingDB Entry DOI: 10.7270/Q2T15723
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%