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Compile Data Set for Download or QSAR

Found 6 hits of kd data for polymerid = 253,50003719,50003882,50006695,5179,5408,5492,6868   
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


(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
Genome polyprotein


(Dengue virus 2)
BDBM50035160
PNG
(CHEMBL3343173)
Show SMILES Fc1ccc(Cn2cc(\C=C(/C#N)C(=O)Nc3nnc(SCc4ccccc4)s3)c3ccccc23)cc1
Show InChI InChI=1S/C28H20FN5OS2/c29-23-12-10-19(11-13-23)16-34-17-22(24-8-4-5-9-25(24)34)14-21(15-30)26(35)31-27-32-33-28(37-27)36-18-20-6-2-1-3-7-20/h1-14,17H,16,18H2,(H,31,32,35)/b21-14+
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n/an/an/a 2.07E+3n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to Dengue virus 2 NS2B/NS3 protease by SPR assay


Bioorg Med Chem 22: 6344-52 (2014)


Article DOI: 10.1016/j.bmc.2014.09.057
BindingDB Entry DOI: 10.7270/Q2057HJC
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)
BDBM50035161
PNG
(CHEMBL3343162)
Show SMILES O=C(Nc1nnc(SCc2ccccc2)s1)C(=C\c1cn(Cc2ccccc2)c2ccccc12)\C#N
Show InChI InChI=1S/C28H21N5OS2/c29-16-22(26(34)30-27-31-32-28(36-27)35-19-21-11-5-2-6-12-21)15-23-18-33(17-20-9-3-1-4-10-20)25-14-8-7-13-24(23)25/h1-15,18H,17,19H2,(H,30,31,34)/b22-15+
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n/an/an/a 3.59E+3n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to Dengue virus 2 NS2B/NS3 protease by SPR assay


Bioorg Med Chem 22: 6344-52 (2014)


Article DOI: 10.1016/j.bmc.2014.09.057
BindingDB Entry DOI: 10.7270/Q2057HJC
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)
BDBM50035162
PNG
(CHEMBL3343163)
Show SMILES FC(F)(F)c1nnc(NC(=O)C(=C\c2cn(Cc3ccccc3)c3ccccc23)\C#N)s1
Show InChI InChI=1S/C22H14F3N5OS/c23-22(24,25)20-28-29-21(32-20)27-19(31)15(11-26)10-16-13-30(12-14-6-2-1-3-7-14)18-9-5-4-8-17(16)18/h1-10,13H,12H2,(H,27,29,31)/b15-10+
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n/an/an/a 9.27E+3n/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to Dengue virus 2 NS2B/NS3 protease by SPR assay


Bioorg Med Chem 22: 6344-52 (2014)


Article DOI: 10.1016/j.bmc.2014.09.057
BindingDB Entry DOI: 10.7270/Q2057HJC
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


(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