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Compile Data Set for Download or QSAR

Found 10 hits of kd 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 [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM33253
PNG
(phthalazine-based compound, 4)
Show SMILES C1CN=C(N1)c1ccc(Nc2nnc(Nc3ccc4CCNCc4c3)c3ccccc23)cc1 |c:2|
Show InChI InChI=1S/C26H25N7/c1-2-4-23-22(3-1)25(30-20-8-6-18(7-9-20)24-28-13-14-29-24)32-33-26(23)31-21-10-5-17-11-12-27-16-19(17)15-21/h1-10,15,27H,11-14,16H2,(H,28,29)(H,30,32)(H,31,33)
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n/an/a 5.20E+3 4.60E+3n/an/an/a7.537



Novartis Institute for Tropical Diseases



Assay Description
Inhibitors were assayed in a 96-well plate format. Typically, protease was preincubated with concentrations of test compounds at 37 deg C for 30 min....


Anal Biochem 395: 195-204 (2009)


Article DOI: 10.1016/j.ab.2009.08.013
BindingDB Entry DOI: 10.7270/Q2VM49MW
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM33255
PNG
(phthalazine-based compound, 6)
Show SMILES C1CN=C(N1)c1ccc(Nc2nnc(Nc3ccc4CNCCc4c3)c3ccccc23)cc1 |c:2|
Show InChI InChI=1S/C26H25N7/c1-2-4-23-22(3-1)25(30-20-8-5-17(6-9-20)24-28-13-14-29-24)32-33-26(23)31-21-10-7-19-16-27-12-11-18(19)15-21/h1-10,15,27H,11-14,16H2,(H,28,29)(H,30,32)(H,31,33)
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n/an/a 6.20E+3 7.00E+3n/an/an/a7.537



Novartis Institute for Tropical Diseases



Assay Description
Inhibitors were assayed in a 96-well plate format. Typically, protease was preincubated with concentrations of test compounds at 37 deg C for 30 min....


Anal Biochem 395: 195-204 (2009)


Article DOI: 10.1016/j.ab.2009.08.013
BindingDB Entry DOI: 10.7270/Q2VM49MW
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM33254
PNG
(phthalazine-based compound, 5)
Show SMILES NCc1ccc(Nc2nnc(Nc3ccc(cc3)C3=NCCN3)c3ccccc23)cc1 |t:19|
Show InChI InChI=1S/C24H23N7/c25-15-16-5-9-18(10-6-16)28-23-20-3-1-2-4-21(20)24(31-30-23)29-19-11-7-17(8-12-19)22-26-13-14-27-22/h1-12H,13-15,25H2,(H,26,27)(H,28,30)(H,29,31)
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n/an/a 1.06E+4 1.00E+5n/an/an/a7.537



Novartis Institute for Tropical Diseases



Assay Description
Inhibitors were assayed in a 96-well plate format. Typically, protease was preincubated with concentrations of test compounds at 37 deg C for 30 min....


Anal Biochem 395: 195-204 (2009)


Article DOI: 10.1016/j.ab.2009.08.013
BindingDB Entry DOI: 10.7270/Q2VM49MW
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM33252
PNG
(phthalazine-based compound, 3)
Show SMILES C1CCC2N=C(NC2C1)c1ccc(Nc2nnc(Nc3ccc(cc3)C3=NC4CCCCC4N3)c3ccccc23)cc1 |c:4,t:28|
Show InChI InChI=1S/C34H36N8/c1-2-8-26-25(7-1)33(35-23-17-13-21(14-18-23)31-37-27-9-3-4-10-28(27)38-31)41-42-34(26)36-24-19-15-22(16-20-24)32-39-29-11-5-6-12-30(29)40-32/h1-2,7-8,13-20,27-30H,3-6,9-12H2,(H,35,41)(H,36,42)(H,37,38)(H,39,40)
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n/an/a 2.20E+4 9.00E+4n/an/an/a7.537



Novartis Institute for Tropical Diseases



Assay Description
Inhibitors were assayed in a 96-well plate format. Typically, protease was preincubated with concentrations of test compounds at 37 deg C for 30 min....


Anal Biochem 395: 195-204 (2009)


Article DOI: 10.1016/j.ab.2009.08.013
BindingDB Entry DOI: 10.7270/Q2VM49MW
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))
BDBM33250
PNG
(phthalazine-based compound, 1)
Show SMILES CC1CNC(=N1)c1ccc(Nc2nnc(Nc3ccc(cc3)C3=NC(C)CN3)c3ccccc23)cc1 |c:4,t:24|
Show InChI InChI=1S/C28H28N8/c1-17-15-29-25(31-17)19-7-11-21(12-8-19)33-27-23-5-3-4-6-24(23)28(36-35-27)34-22-13-9-20(10-14-22)26-30-16-18(2)32-26/h3-14,17-18H,15-16H2,1-2H3,(H,29,31)(H,30,32)(H,33,35)(H,34,36)
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n/an/a 2.45E+4 2.10E+4n/an/an/a7.537



Novartis Institute for Tropical Diseases



Assay Description
Inhibitors were assayed in a 96-well plate format. Typically, protease was preincubated with concentrations of test compounds at 37 deg C for 30 min....


Anal Biochem 395: 195-204 (2009)


Article DOI: 10.1016/j.ab.2009.08.013
BindingDB Entry DOI: 10.7270/Q2VM49MW
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50468907
PNG
(CHEMBL549740)
Show SMILES Cc1cc(CSC(N)=N)c(C)cc1CSC(N)=N
Show InChI InChI=1S/C12H18N4S2/c1-7-3-10(6-18-12(15)16)8(2)4-9(7)5-17-11(13)14/h3-4H,5-6H2,1-2H3,(H3,13,14)(H3,15,16)
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n/an/an/a 4.00E+4n/an/an/an/an/a



Charles University Prague

Curated by ChEMBL


Assay Description
Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans


Bioorg Med Chem 18: 1434-40 (2010)


Article DOI: 10.1016/j.bmc.2010.01.015
More data for this
Ligand-Target Pair
Genome polyprotein [1517-1688]/Mastoparan-2 [1420-1466]


(West Nile virus (WNV))
BDBM33247
PNG
(benzenecarboximidamide, 1)
Show SMILES NC(=N)c1cccc(NC(=O)Nc2cccc(c2)C(N)=N)c1
Show InChI InChI=1S/C15H16N6O/c16-13(17)9-3-1-5-11(7-9)20-15(22)21-12-6-2-4-10(8-12)14(18)19/h1-8H,(H3,16,17)(H3,18,19)(H2,20,21,22)
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n/an/an/a 1.50E+4n/an/an/a7.525



University of Zurich



Assay Description
Binding was also measured by a competition assay with a noncovalently bound inhibitor (Kd=4.6 uM) that quenched tryptophan fluorescence upon binding ...


J Med Chem 52: 4860-8 (2009)


Article DOI: 10.1021/jm900448m
BindingDB Entry DOI: 10.7270/Q20C4T4N
More data for this
Ligand-Target Pair
Genome polyprotein [1517-1688]/Mastoparan-2 [1420-1466]


(West Nile virus (WNV))
BDBM33249
PNG
(4-nitrophenyl 4-carbamimidamidobenzoate, 2)
Show SMILES N\C([NH-])=[NH+]\c1ccc(cc1)C(=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C14H12N4O4/c15-14(16)17-10-3-1-9(2-4-10)13(19)22-12-7-5-11(6-8-12)18(20)21/h1-8H,(H4,15,16,17,19)
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n/an/an/a 1.60E+4n/an/an/a7.525



University of Zurich



Assay Description
Binding was also measured by a competition assay with a noncovalently bound inhibitor (Kd=4.6 uM) that quenched tryptophan fluorescence upon binding ...


J Med Chem 52: 4860-8 (2009)


Article DOI: 10.1021/jm900448m
BindingDB Entry DOI: 10.7270/Q20C4T4N
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50468907
PNG
(CHEMBL549740)
Show SMILES Cc1cc(CSC(N)=N)c(C)cc1CSC(N)=N
Show InChI InChI=1S/C12H18N4S2/c1-7-3-10(6-18-12(15)16)8(2)4-9(7)5-17-11(13)14/h3-4H,5-6H2,1-2H3,(H3,13,14)(H3,15,16)
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n/an/an/a 4.00E+4n/an/an/an/an/a



University of Z£rich

Curated by ChEMBL


Assay Description
Binding affinity to West Nile virus NS3 protease by 15N-HSQC 1H NMR analysis


Eur J Med Chem 156: 907-917 (2018)


Article DOI: 10.1016/j.ejmech.2018.07.042
BindingDB Entry DOI: 10.7270/Q26W9DRP
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50542238
PNG
(CHEMBL4640778)
Show SMILES [H][C@]12CC[C@H](N1C(=O)[C@H](CC2)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C26H32N4O3/c1-17(27-2)24(31)28-21-15-13-20-14-16-22(30(20)26(21)33)25(32)29-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20-23,27H,13-16H2,1-2H3,(H,28,31)(H,29,32)/t17-,20-,21-,22-/m0/s1
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n/an/an/a 2.00E+3n/an/an/an/an/a



Australian National University

Curated by ChEMBL


Assay Description
Binding affinity to West Nile virus NS2B-NS3 protease


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.126965
BindingDB Entry DOI: 10.7270/Q27M0CGT
More data for this
Ligand-Target Pair