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PubMed code 16246553

Compile data set for download or QSAR
Found 12 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
Dengue virus type 2 NS3 protein


(Dengue virus 2)
BDBM50175864
PNG
(Bz-Nle-Lys-Arg-Arg-B(OH)2 | CHEMBL199845)
Show SMILES CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)B(O)O
Show InChI InChI=1S/C31H54BN11O7/c1-2-3-13-22(41-26(45)20-11-5-4-6-12-20)28(47)42-23(14-7-8-17-33)29(48)43-24(16-10-19-39-31(36)37)27(46)40-21(25(44)32(49)50)15-9-18-38-30(34)35/h4-6,11-12,21-24,49-50H,2-3,7-10,13-19,33H2,1H3,(H,40,46)(H,41,45)(H,42,47)(H,43,48)(H4,34,35,38)(H4,36,37,39)/t21-,22-,23-,24-/m0/s1
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43n/an/an/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against CF40.NS3pro from Dengue virus type 2


Bioorg Med Chem Lett 16: 36-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.062
BindingDB Entry DOI: 10.7270/Q2639P97
More data for this
Ligand-Target Pair
Dengue virus type 2 NS3 protein


(Dengue virus 2)
BDBM50175863
PNG
(Bz-Nle-Lys-Arg-Arg-CF3 | CHEMBL200294)
Show SMILES CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(F)(F)F
Show InChI InChI=1S/C32H52F3N11O5/c1-2-3-13-22(44-26(48)20-11-5-4-6-12-20)28(50)45-23(14-7-8-17-36)29(51)46-24(16-10-19-42-31(39)40)27(49)43-21(25(47)32(33,34)35)15-9-18-41-30(37)38/h4-6,11-12,21-24H,2-3,7-10,13-19,36H2,1H3,(H,43,49)(H,44,48)(H,45,50)(H,46,51)(H4,37,38,41)(H4,39,40,42)/t21-,22-,23-,24-/m0/s1
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850n/an/an/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against CF40.NS3pro from Dengue virus type 2


Bioorg Med Chem Lett 16: 36-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.062
BindingDB Entry DOI: 10.7270/Q2639P97
More data for this
Ligand-Target Pair
Dengue virus type 2 NS3 protein


(Dengue virus 2)
BDBM33259
PNG
(Bz-NKRR-H | Bz-Nle-Lys-Arg-Arg-H | CHEMBL256877)
Show SMILES CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C=O
Show InChI InChI=1S/C31H53N11O5/c1-2-3-14-23(40-26(44)21-11-5-4-6-12-21)28(46)41-24(15-7-8-17-32)29(47)42-25(16-10-19-38-31(35)36)27(45)39-22(20-43)13-9-18-37-30(33)34/h4-6,11-12,20,22-25H,2-3,7-10,13-19,32H2,1H3,(H,39,45)(H,40,44)(H,41,46)(H,42,47)(H4,33,34,37)(H4,35,36,38)/t22-,23-,24-,25-/m0/s1
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5.80E+3n/an/an/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against CF40.NS3pro from Dengue virus type 2


Bioorg Med Chem Lett 16: 36-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.062
BindingDB Entry DOI: 10.7270/Q2639P97
More data for this
Ligand-Target Pair
Dengue virus type 2 NS3 protein


(Dengue virus 2)
BDBM50228800
PNG
(Bz-Nle-Lys-Arg-Arg-Thiazole | CHEMBL271094 | N-((S...)
Show SMILES CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
Show InChI InChI=1S/C34H54N12O5S/c1-2-3-13-24(44-28(48)22-11-5-4-6-12-22)30(50)45-25(14-7-8-17-35)31(51)46-26(16-10-19-42-34(38)39)29(49)43-23(15-9-18-41-33(36)37)27(47)32-40-20-21-52-32/h4-6,11-12,20-21,23-26H,2-3,7-10,13-19,35H2,1H3,(H,43,49)(H,44,48)(H,45,50)(H,46,51)(H4,36,37,41)(H4,38,39,42)/t23-,24-,25-,26-/m0/s1
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4.28E+4n/an/an/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against CF40.NS3pro from Dengue virus type 2


Bioorg Med Chem Lett 16: 36-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.062
BindingDB Entry DOI: 10.7270/Q2639P97
More data for this
Ligand-Target Pair
Dengue virus type 2 NS3 protein


(Dengue virus 2)
BDBM50228798
PNG
(Bz-Nle-Lys-Arg-Arg-Benzoxazole | CHEMBL256870 | N-...)
Show SMILES CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2o1
Show InChI InChI=1S/C38H56N12O6/c1-2-3-15-27(47-32(52)24-13-5-4-6-14-24)34(54)48-28(17-9-10-21-39)35(55)49-29(19-12-23-45-38(42)43)33(53)46-26(18-11-22-44-37(40)41)31(51)36-50-25-16-7-8-20-30(25)56-36/h4-8,13-14,16,20,26-29H,2-3,9-12,15,17-19,21-23,39H2,1H3,(H,46,53)(H,47,52)(H,48,54)(H,49,55)(H4,40,41,44)(H4,42,43,45)/t26-,27-,28-,29-/m0/s1
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8.29E+4n/an/an/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against CF40.NS3pro from Dengue virus type 2


Bioorg Med Chem Lett 16: 36-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.062
BindingDB Entry DOI: 10.7270/Q2639P97
More data for this
Ligand-Target Pair
Dengue virus type 2 NS3 protein


(Dengue virus 2)
BDBM50175869
PNG
(Bz-Nle-Lys-Arg-Arg-NH2 | CHEMBL198384)
Show SMILES CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C31H54N12O5/c1-2-3-13-22(41-26(45)20-11-5-4-6-12-20)28(47)42-23(14-7-8-17-32)29(48)43-24(16-10-19-39-31(36)37)27(46)40-21(25(33)44)15-9-18-38-30(34)35/h4-6,11-12,21-24H,2-3,7-10,13-19,32H2,1H3,(H2,33,44)(H,40,46)(H,41,45)(H,42,47)(H,43,48)(H4,34,35,38)(H4,36,37,39)/t21-,22-,23-,24-/m0/s1
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1.28E+5n/an/an/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against CF40.NS3pro from Dengue virus type 2


Bioorg Med Chem Lett 16: 36-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.062
BindingDB Entry DOI: 10.7270/Q2639P97
More data for this
Ligand-Target Pair
Dengue virus type 2 NS3 protein


(Dengue virus 2)
BDBM50175865
PNG
(Bz-Nle-Lys-Arg-Arg(OH)-CONH-Bn | CHEMBL369918)
Show SMILES CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C39H62N12O6/c1-2-3-18-29(49-33(53)27-16-8-5-9-17-27)35(55)50-30(19-10-11-22-40)36(56)51-31(21-13-24-46-39(43)44)34(54)48-28(20-12-23-45-38(41)42)32(52)37(57)47-25-26-14-6-4-7-15-26/h4-9,14-17,28-32,52H,2-3,10-13,18-25,40H2,1H3,(H,47,57)(H,48,54)(H,49,53)(H,50,55)(H,51,56)(H4,41,42,45)(H4,43,44,46)/t28-,29-,30-,31-,32?/m0/s1
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1.78E+5n/an/an/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against CF40.NS3pro from Dengue virus type 2


Bioorg Med Chem Lett 16: 36-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.062
BindingDB Entry DOI: 10.7270/Q2639P97
More data for this
Ligand-Target Pair
Dengue virus type 2 NS3 protein


(Dengue virus 2)
BDBM50175858
PNG
(Bz-Nle-Lys-Arg-Arg-NHSO2CF3 | CHEMBL369917)
Show SMILES CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NS(=O)(=O)C(F)(F)F
Show InChI InChI=1S/C32H53F3N12O7S/c1-2-3-13-21(43-25(48)20-11-5-4-6-12-20)26(49)44-22(14-7-8-17-36)27(50)45-23(15-9-18-41-30(37)38)28(51)46-24(16-10-19-42-31(39)40)29(52)47-55(53,54)32(33,34)35/h4-6,11-12,21-24H,2-3,7-10,13-19,36H2,1H3,(H,43,48)(H,44,49)(H,45,50)(H,46,51)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t21-,22-,23-,24-/m0/s1
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>5.00E+5n/an/an/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against CF40.NS3pro from Dengue virus type 2


Bioorg Med Chem Lett 16: 36-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.062
BindingDB Entry DOI: 10.7270/Q2639P97
More data for this
Ligand-Target Pair
Dengue virus type 2 NS3 protein


(Dengue virus 2)
BDBM50175860
PNG
(Bz-Nle-Lys-Thr-Arg-OH | CHEMBL383351)
Show SMILES CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C29H48N8O7/c1-3-4-13-20(34-24(39)19-11-6-5-7-12-19)25(40)35-21(14-8-9-16-30)26(41)37-23(18(2)38)27(42)36-22(28(43)44)15-10-17-33-29(31)32/h5-7,11-12,18,20-23,38H,3-4,8-10,13-17,30H2,1-2H3,(H,34,39)(H,35,40)(H,36,42)(H,37,41)(H,43,44)(H4,31,32,33)/t18-,20+,21+,22+,23+/m1/s1
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>5.00E+5n/an/an/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against CF40.NS3pro from Dengue virus type 2


Bioorg Med Chem Lett 16: 36-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.062
BindingDB Entry DOI: 10.7270/Q2639P97
More data for this
Ligand-Target Pair
Dengue virus type 2 NS3 protein


(Dengue virus 2)
BDBM50175861
PNG
(Bz-Nle-Lys-Thr-Arg-NH2 | CHEMBL199549)
Show SMILES CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C29H49N9O6/c1-3-4-13-21(36-25(41)19-11-6-5-7-12-19)26(42)37-22(14-8-9-16-30)27(43)38-23(18(2)39)28(44)35-20(24(31)40)15-10-17-34-29(32)33/h5-7,11-12,18,20-23,39H,3-4,8-10,13-17,30H2,1-2H3,(H2,31,40)(H,35,44)(H,36,41)(H,37,42)(H,38,43)(H4,32,33,34)/t18-,20+,21+,22+,23+/m1/s1
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>5.00E+5n/an/an/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against CF40.NS3pro from Dengue virus type 2


Bioorg Med Chem Lett 16: 36-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.062
BindingDB Entry DOI: 10.7270/Q2639P97
More data for this
Ligand-Target Pair
Dengue virus type 2 NS3 protein


(Dengue virus 2)
BDBM50175862
PNG
(Bz-Nle-Lys-Arg-Arg-H | Bz-Nle-Lys-Arg-Arg-OH | CHE...)
Show SMILES CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C31H53N11O6/c1-2-3-13-21(39-25(43)20-11-5-4-6-12-20)26(44)40-22(14-7-8-17-32)27(45)41-23(15-9-18-37-30(33)34)28(46)42-24(29(47)48)16-10-19-38-31(35)36/h4-6,11-12,21-24H,2-3,7-10,13-19,32H2,1H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)(H,47,48)(H4,33,34,37)(H4,35,36,38)/t21-,22-,23-,24-/m0/s1
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>5.00E+5n/an/an/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against CF40.NS3pro from Dengue virus type 2


Bioorg Med Chem Lett 16: 36-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.062
BindingDB Entry DOI: 10.7270/Q2639P97
More data for this
Ligand-Target Pair
Dengue virus type 2 NS3 protein


(Dengue virus 2)
BDBM50175868
PNG
(Bz-Nle-Lys-Thr-Arg-H | CHEMBL199817)
Show SMILES CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C=O
Show InChI InChI=1S/C29H48N8O6/c1-3-4-14-22(35-25(40)20-11-6-5-7-12-20)26(41)36-23(15-8-9-16-30)27(42)37-24(19(2)39)28(43)34-21(18-38)13-10-17-33-29(31)32/h5-7,11-12,18-19,21-24,39H,3-4,8-10,13-17,30H2,1-2H3,(H,34,43)(H,35,40)(H,36,41)(H,37,42)(H4,31,32,33)/t19-,21+,22+,23+,24+/m1/s1
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>5.00E+5n/an/an/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against CF40.NS3pro from Dengue virus type 2


Bioorg Med Chem Lett 16: 36-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.062
BindingDB Entry DOI: 10.7270/Q2639P97
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%