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Compile Data Set for Download or QSAR

Found 819 hits Enz. Inhib. hit(s) with Target = 'Genome polyprotein'   
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


(Hepatitis C virus (HCV))
BDBM98165
PNG
(US8486989, IA)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C38H53N7O6/c1-5-9-26(31(46)36(50)41-24-14-15-24)42-35(49)30-28-23-13-12-22(18-23)25(28)20-45(30)37(51)32(38(2,3)4)44-34(48)29(21-10-7-6-8-11-21)43-33(47)27-19-39-16-17-40-27/h12-13,16-17,19,21-26,28-30,32H,5-11,14-15,18,20H2,1-4H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t22-,23+,25-,26+,28+,29+,30+,32-/m1/s1
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39n/a 202n/an/an/an/a7.8n/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Inhibition activity of HCV NS3-NS4A.


US Patent US8486989 (2013)


BindingDB Entry DOI: 10.7270/Q2FB51K1
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50030459
PNG
(CHEMBL3344321)
Show SMILES NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC[C@H]1CC[C@@H](CC1)NC(N)=N
Show InChI InChI=1S/C28H46Cl2N8O3/c29-21-12-9-19(15-22(21)30)16-25(39)37-24(6-2-4-14-32)27(41)38-23(5-1-3-13-31)26(40)35-17-18-7-10-20(11-8-18)36-28(33)34/h9,12,15,18,20,23-24H,1-8,10-11,13-14,16-17,31-32H2,(H,35,40)(H,37,39)(H,38,41)(H4,33,34,36)/t18-,20-,23-,24-/m0/s1
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130n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of West Nile virus NS2B-NS3 protease


Eur J Med Chem 87: 677-702 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM92521
PNG
(TG-0205486)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)NC(C[C@@H]1CCNC1=O)=CCC(=O)C1CC1
Show InChI InChI=1S/C34H50N4O7/c1-21(2)18-27(31(41)36-26(14-15-28(39)24-12-13-24)19-25-16-17-35-30(25)40)37-32(42)29(22(3)45-34(4,5)6)38-33(43)44-20-23-10-8-7-9-11-23/h7-11,14,21-22,24-25,27,29H,12-13,15-20H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t22?,25-,27-,29-/m0/s1
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400 -36.5n/an/an/an/an/a6.525



National Yang-Ming University



Assay Description
Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...


J Biol Chem 284: 7646-55 (2009)


Article DOI: 10.1074/jbc.M807947200
BindingDB Entry DOI: 10.7270/Q2SN07KT
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM92520
PNG
(TG-0204998)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1)C(=O)NC(C[C@@H]1CCNC1=O)=CCC(C)=O
Show InChI InChI=1S/C32H47N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-11,13,20,23,25-26H,12,14-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t23-,25-,26-/m0/s1
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800 -34.8n/an/an/an/an/a6.525



National Yang-Ming University



Assay Description
Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...


J Biol Chem 284: 7646-55 (2009)


Article DOI: 10.1074/jbc.M807947200
BindingDB Entry DOI: 10.7270/Q2SN07KT
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
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
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
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM11232
PNG
(N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C
Show InChI InChI=1S/C33H50N4O8/c1-8-43-27(38)15-14-25(19-24-16-17-34-29(24)39)35-30(40)26(18-21(2)3)36-31(41)28(22(4)45-33(5,6)7)37-32(42)44-20-23-12-10-9-11-13-23/h9-15,21-22,24-26,28H,8,16-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b15-14+/t22?,24-,25+,26-,28-/m0/s1
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1.50E+3 -33.2n/an/an/an/an/a6.525



National Yang-Ming University



Assay Description
Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...


J Biol Chem 284: 7646-55 (2009)


Article DOI: 10.1074/jbc.M807947200
BindingDB Entry DOI: 10.7270/Q2SN07KT
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
BDBM50030461
PNG
(CHEMBL3344320)
Show SMILES CC(C)C[C@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)N[C@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O)C(C)C
Show InChI InChI=1S/C65H85N11O13/c1-38(2)32-49-60(84)74-52(36-42-20-12-7-13-21-42)65(89)76-31-15-23-53(76)63(87)73-51(34-41-18-10-6-11-19-41)61(85)70-47(33-40-16-8-5-9-17-40)57(81)48(37-54(67)78)71-59(83)46(28-29-55(79)80)68-50(35-43-24-26-44(77)27-25-43)62(86)75-56(39(3)4)64(88)69-45(22-14-30-66)58(82)72-49/h5-13,16-21,24-27,38-39,45-53,56,68,77H,14-15,22-23,28-37,66H2,1-4H3,(H2,67,78)(H,69,88)(H,70,85)(H,71,83)(H,72,82)(H,73,87)(H,74,84)(H,75,86)(H,79,80)/t45-,46+,47+,48-,49+,50+,51-,52+,53-,56-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of West Nile virus NS2B-NS3 protease


Eur J Med Chem 87: 677-702 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)
BDBM50030466
PNG
(CHEMBL3361439)
Show SMILES NC(=[NH2+])Nc1ccc(OC(=O)c2ccc(NC(N)=[NH2+])cc2)cc1
Show InChI InChI=1S/C15H16N6O2/c16-14(17)20-10-3-1-9(2-4-10)13(22)23-12-7-5-11(6-8-12)21-15(18)19/h1-8H,(H4,16,17,20)(H4,18,19,21)/p+2
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2.00E+3n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of dengue virus-2 NS2B-NS3 protease


Eur J Med Chem 87: 677-702 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM11233
PNG
(N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-...)
Show SMILES C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24-,25-,26-,27-/m0/s1
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2.50E+3 -32.0n/an/an/an/an/a6.525



National Yang-Ming University



Assay Description
Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...


J Biol Chem 284: 7646-55 (2009)


Article DOI: 10.1074/jbc.M807947200
BindingDB Entry DOI: 10.7270/Q2SN07KT
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)
BDBM50030468
PNG
(CHEMBL3344306)
Show SMILES Cc1cccc(C)c1-n1c2nc(SCc3cc(=O)n4cc(Cl)ccc4n3)n(-c3c(C)cccc3C)c(=O)c2sc1=S
Show InChI InChI=1S/C30H24ClN5O2S3/c1-16-7-5-8-17(2)24(16)35-27-26(41-30(35)39)28(38)36(25-18(3)9-6-10-19(25)4)29(33-27)40-15-21-13-23(37)34-14-20(31)11-12-22(34)32-21/h5-14H,15H2,1-4H3
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3.40E+3n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of dengue virus NS2B-NS3 protease


Eur J Med Chem 87: 677-702 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)
BDBM50030473
PNG
(CHEMBL3344304)
Show SMILES CCN(CC)CCn1c(NC(=O)c2ccc(Cn3nc(C#N)c(Cl)c3C)o2)nc2ccccc12
Show InChI InChI=1S/C24H26ClN7O2/c1-4-30(5-2)12-13-31-20-9-7-6-8-18(20)27-24(31)28-23(33)21-11-10-17(34-21)15-32-16(3)22(25)19(14-26)29-32/h6-11H,4-5,12-13,15H2,1-3H3,(H,27,28,33)
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4.00E+3n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of dengue virus NS2B-NS3 protease


Eur J Med Chem 87: 677-702 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)
BDBM50030464
PNG
(CHEMBL3344310)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C34H37N7O5S/c35-25(14-20-16-37-26-7-3-1-5-23(20)26)32(44)40-29(13-19-9-11-22(42)12-10-19)33(45)41-30(18-47)34(46)39-28(31(36)43)15-21-17-38-27-8-4-2-6-24(21)27/h1-12,16-17,25,28-30,37-38,42,47H,13-15,18,35H2,(H2,36,43)(H,39,46)(H,40,44)(H,41,45)/t25-,28-,29-,30-/m0/s1
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4.20E+3n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of dengue virus-1 NS2B-NS3 protease


Eur J Med Chem 87: 677-702 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)
BDBM50030464
PNG
(CHEMBL3344310)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C34H37N7O5S/c35-25(14-20-16-37-26-7-3-1-5-23(20)26)32(44)40-29(13-19-9-11-22(42)12-10-19)33(45)41-30(18-47)34(46)39-28(31(36)43)15-21-17-38-27-8-4-2-6-24(21)27/h1-12,16-17,25,28-30,37-38,42,47H,13-15,18,35H2,(H2,36,43)(H,39,46)(H,40,44)(H,41,45)/t25-,28-,29-,30-/m0/s1
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4.80E+3n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of dengue virus-2 NS2B-NS3 protease


Eur J Med Chem 87: 677-702 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)
BDBM50030471
PNG
(CHEMBL3344305)
Show SMILES CC(=O)N1N=C(OC1c1ccc(cc1)C(O)=O)c1cc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C26H19N3O4/c1-16(30)29-25(18-11-13-19(14-12-18)26(31)32)33-24(28-29)21-15-23(17-7-3-2-4-8-17)27-22-10-6-5-9-20(21)22/h2-15,25H,1H3,(H,31,32)
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4.90E+3n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of dengue virus NS2B-NS3 protease


Eur J Med Chem 87: 677-702 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)
BDBM50030464
PNG
(CHEMBL3344310)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C34H37N7O5S/c35-25(14-20-16-37-26-7-3-1-5-23(20)26)32(44)40-29(13-19-9-11-22(42)12-10-19)33(45)41-30(18-47)34(46)39-28(31(36)43)15-21-17-38-27-8-4-2-6-24(21)27/h1-12,16-17,25,28-30,37-38,42,47H,13-15,18,35H2,(H2,36,43)(H,39,46)(H,40,44)(H,41,45)/t25-,28-,29-,30-/m0/s1
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1.12E+4n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of dengue virus-4 NS2B-NS3 protease


Eur J Med Chem 87: 677-702 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)
BDBM50030464
PNG
(CHEMBL3344310)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C34H37N7O5S/c35-25(14-20-16-37-26-7-3-1-5-23(20)26)32(44)40-29(13-19-9-11-22(42)12-10-19)33(45)41-30(18-47)34(46)39-28(31(36)43)15-21-17-38-27-8-4-2-6-24(21)27/h1-12,16-17,25,28-30,37-38,42,47H,13-15,18,35H2,(H2,36,43)(H,39,46)(H,40,44)(H,41,45)/t25-,28-,29-,30-/m0/s1
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2.44E+4n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of dengue virus-3 NS2B-NS3 protease


Eur J Med Chem 87: 677-702 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C
More data for this
Ligand-Target Pair
Genome polyprotein


(Dengue virus 2)
BDBM50030463
PNG
(CHEMBL3361440)
Show SMILES NC(=[NH2+])Nc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N
Show InChI InChI=1S/C15H12N4O2/c16-9-10-1-7-13(8-2-10)21-14(20)11-3-5-12(6-4-11)19-15(17)18/h1-8H,(H4,17,18,19)/p+1
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3.11E+4n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of dengue virus-2 NS2B-NS3 protease


Eur J Med Chem 87: 677-702 (2014)


Article DOI: 10.1016/j.ejmech.2014.10.010
BindingDB Entry DOI: 10.7270/Q2WW7K9C
More data for this
Ligand-Target Pair
Genome polyprotein


(West Nile virus)
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
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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4.90E+4n/an/an/an/an/an/an/an/a



Heidelberg University

Curated by ChEMBL


Assay Description
Inhibition of West Nile virus serotype 2 NS2B-NS3 protease by homogeneous fluorimetric assay


ACS Med Chem Lett 5: 1037-42 (2014)


Article DOI: 10.1021/ml500245v
BindingDB Entry DOI: 10.7270/Q2028T42
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300504
PNG
(CHEMBL574455 | N-({3-[(5S)-5-tert-butyl-1-[(4-fluo...)
Show SMILES CN(Cc1cccc2C(NS(=O)(=O)c12)=C1C(=O)[C@@H](N(Cc2ccc(F)cc2)C1=O)C(C)(C)C)S(N)(=O)=O
Show InChI InChI=1S/C24H27FN4O6S2/c1-24(2,3)22-20(30)18(23(31)29(22)12-14-8-10-16(25)11-9-14)19-17-7-5-6-15(13-28(4)37(26,34)35)21(17)36(32,33)27-19/h5-11,22,27H,12-13H2,1-4H3,(H2,26,34,35)/t22-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50301911
PNG
(CHEMBL583269 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1Cl
Show InChI InChI=1S/C24H25ClFN3O6S2/c1-24(2,3)21-20(30)18(23(31)29(21)12-13-5-7-14(26)8-6-13)19-22(25)37(34,35)17-11-15(28-36(4,32)33)9-10-16(17)27-19/h5-11,18,21-22,28H,12H2,1-4H3/t18?,21-,22?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM149222
PNG
(US8962651, 4)
Show SMILES CNC(=O)c1c(oc2nc(CCC(F)(F)F)c(cc12)-c1cccc(c1)C(=O)NC1(CCC1)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C31H25F4N5O4/c1-36-27(42)24-22-15-21(18-4-2-5-19(14-18)26(41)39-30(11-3-12-30)29-37-16-43-40-29)23(10-13-31(33,34)35)38-28(22)44-25(24)17-6-8-20(32)9-7-17/h2,4-9,14-16H,3,10-13H2,1H3,(H,36,42)(H,39,41)
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n/an/a 2.05n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
An on-bead solid phase homogeneous assay was used in a 384-well format to assess NS5B inhibitors (WangY-K, Rigat K, Roberts S, and Gao M (2006) Anal ...


US Patent US8962651 (2015)


BindingDB Entry DOI: 10.7270/Q23R0RM9
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM149221
PNG
(US8962651, 1)
Show SMILES CNC(=O)c1c(oc2nc(CCC(F)(F)F)c(cc12)-c1cccc(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H25F4N5O4/c1-29(2,28-36-15-42-39-28)38-25(40)18-6-4-5-17(13-18)20-14-21-23(26(41)35-3)24(16-7-9-19(31)10-8-16)43-27(21)37-22(20)11-12-30(32,33)34/h4-10,13-15H,11-12H2,1-3H3,(H,35,41)(H,38,40)
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n/an/a 2.32n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
An on-bead solid phase homogeneous assay was used in a 384-well format to assess NS5B inhibitors (WangY-K, Rigat K, Roberts S, and Gao M (2006) Anal ...


US Patent US8962651 (2015)


BindingDB Entry DOI: 10.7270/Q23R0RM9
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM47174
PNG
(US8962651, 17)
Show SMILES CNC(=O)c1c(oc2nc(CCC(F)(F)F)c(cc12)-c1cnc(OC)c(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H26F4N6O5/c1-29(2,28-37-14-44-40-28)39-24(41)20-11-16(13-36-26(20)43-4)18-12-19-22(25(42)35-3)23(15-5-7-17(31)8-6-15)45-27(19)38-21(18)9-10-30(32,33)34/h5-8,11-14H,9-10H2,1-4H3,(H,35,42)(H,39,41)
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n/an/a 2.40n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
An on-bead solid phase homogeneous assay was used in a 384-well format to assess NS5B inhibitors (WangY-K, Rigat K, Roberts S, and Gao M (2006) Anal ...


US Patent US8962651 (2015)


BindingDB Entry DOI: 10.7270/Q23R0RM9
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM149225
PNG
(US8962651, 9)
Show SMILES CNC(=O)c1c(oc2nc(CCC(F)(F)F)c(cc12)-c1cccc(c1)C(=O)NC(C)(C)c1nc(C)no1)-c1ccc(F)cc1
Show InChI InChI=1S/C31H27F4N5O4/c1-16-37-29(44-40-16)30(2,3)39-26(41)19-7-5-6-18(14-19)21-15-22-24(27(42)36-4)25(17-8-10-20(32)11-9-17)43-28(22)38-23(21)12-13-31(33,34)35/h5-11,14-15H,12-13H2,1-4H3,(H,36,42)(H,39,41)
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n/an/a 2.87n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
An on-bead solid phase homogeneous assay was used in a 384-well format to assess NS5B inhibitors (WangY-K, Rigat K, Roberts S, and Gao M (2006) Anal ...


US Patent US8962651 (2015)


BindingDB Entry DOI: 10.7270/Q23R0RM9
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300497
PNG
(CHEMBL578433 | N-({3-[(5S)-5-tert-butyl-1-(4-fluor...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2CNS(C)(=O)=O
Show InChI InChI=1S/C24H26FN3O6S2/c1-24(2,3)22-20(29)18(23(30)28(22)13-14-8-10-16(25)11-9-14)19-17-7-5-6-15(12-26-35(4,31)32)21(17)36(33,34)27-19/h5-11,22,26-27H,12-13H2,1-4H3/t22-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50301902
PNG
(CHEMBL571825 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES Cc1cc(CN2[C@H](C(=O)C(C2=O)C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(C)(C)C)ccc1F
Show InChI InChI=1S/C25H28FN3O6S2/c1-14-10-15(6-8-17(14)26)12-29-23(25(2,3)4)22(30)21(24(29)31)19-13-37(34,35)20-11-16(28-36(5,32)33)7-9-18(20)27-19/h6-11,21,23,28H,12-13H2,1-5H3/t21?,23-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM203919
PNG
(US9242988, 1)
Show SMILES C[C@@]1(C#N)[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]1c1ccc2c(N)ncnn12
Show InChI InChI=1S/C13H18N5O12P3/c1-13(5-14)10(19)9(4-27-32(23,24)30-33(25,26)29-31(20,21)22)28-11(13)7-2-3-8-12(15)16-6-17-18(7)8/h2-3,6,9-11,19H,4H2,1H3,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)/p-4/t9-,10-,11+,13-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To measure inhibition of the enzymatic activity of the HCV NS5B RNA-dependent RNA polymerase by the nucleoside triphosphate compounds of the present ...


US Patent US9242988 (2016)


BindingDB Entry DOI: 10.7270/Q22B8WVP
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300503
PNG
(CHEMBL582995 | N-({3-[(5S)-5-tert-butyl-1-[(4-fluo...)
Show SMILES Cc1cc(CN2[C@H](C(=O)C(C3NS(=O)(=O)c4c3cccc4C=NS(N)(=O)=O)C2=O)C(C)(C)C)ccc1F
Show InChI InChI=1S/C24H27FN4O6S2/c1-13-10-14(8-9-17(13)25)12-29-22(24(2,3)4)20(30)18(23(29)31)19-16-7-5-6-15(11-27-37(26,34)35)21(16)36(32,33)28-19/h5-11,18-19,22,28H,12H2,1-4H3,(H2,26,34,35)/t18?,19?,22-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300502
PNG
(CHEMBL572682 | N-({3-[(5S)-5-tert-butyl-1-[(4-fluo...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C2NS(=O)(=O)c3c2cccc3C=NS(N)(=O)=O)C1=O
Show InChI InChI=1S/C23H25FN4O6S2/c1-23(2,3)21-19(29)17(22(30)28(21)12-13-7-9-15(24)10-8-13)18-16-6-4-5-14(11-26-36(25,33)34)20(16)35(31,32)27-18/h4-11,17-18,21,27H,12H2,1-3H3,(H2,25,33,34)/t17?,18?,21-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM149227
PNG
(US8962651, 13)
Show SMILES CNC(=O)c1c(oc2nc(NCC(F)(F)F)c(cc12)-c1ccc(F)c(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C29H23F5N6O4/c1-28(2,27-37-13-43-40-27)39-24(41)18-10-15(6-9-20(18)31)17-11-19-21(25(42)35-3)22(14-4-7-16(30)8-5-14)44-26(19)38-23(17)36-12-29(32,33)34/h4-11,13H,12H2,1-3H3,(H,35,42)(H,36,38)(H,39,41)
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n/an/a 3.42n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
An on-bead solid phase homogeneous assay was used in a 384-well format to assess NS5B inhibitors (WangY-K, Rigat K, Roberts S, and Gao M (2006) Anal ...


US Patent US8962651 (2015)


BindingDB Entry DOI: 10.7270/Q23R0RM9
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300498
PNG
(CHEMBL575777 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES Cc1cc(CN2[C@H](C(=O)C(C2=O)=C2NS(=O)(=O)c3c2cccc3CNS(C)(=O)=O)C(C)(C)C)ccc1F
Show InChI InChI=1S/C25H28FN3O6S2/c1-14-11-15(9-10-18(14)26)13-29-23(25(2,3)4)21(30)19(24(29)31)20-17-8-6-7-16(12-27-36(5,32)33)22(17)37(34,35)28-20/h6-11,23,27-28H,12-13H2,1-5H3/t23-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50301914
PNG
(CHEMBL570249 | N-{2-Acetyl-3-[(S)-5-tert-butyl-1-(...)
Show SMILES CC(=O)C1C(=Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O)C1C(=O)[C@@H](N(Cc2ccc(F)cc2)C1=O)C(C)(C)C
Show InChI InChI=1S/C26H28FN3O7S2/c1-14(31)23-21(28-18-11-10-17(29-38(5,34)35)12-19(18)39(23,36)37)20-22(32)24(26(2,3)4)30(25(20)33)13-15-6-8-16(27)9-7-15/h6-12,20,23-24,29H,13H2,1-5H3/t20?,23?,24-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50301903
PNG
(CHEMBL569120 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES COc1cc(CN2[C@H](C(=O)C(C2=O)C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(C)(C)C)ccc1F
Show InChI InChI=1S/C25H28FN3O7S2/c1-25(2,3)23-22(30)21(24(31)29(23)12-14-6-8-16(26)19(10-14)36-4)18-13-38(34,35)20-11-15(28-37(5,32)33)7-9-17(20)27-18/h6-11,21,23,28H,12-13H2,1-5H3/t21?,23-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300499
PNG
((S)-5-tert-Butyl-1-(4-fluoro-benzyl)-4-hydroxy-3-[...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2CCS(C)(=O)=O
Show InChI InChI=1S/C25H27FN2O6S2/c1-25(2,3)23-21(29)19(24(30)28(23)14-15-8-10-17(26)11-9-15)20-18-7-5-6-16(12-13-35(4,31)32)22(18)36(33,34)27-20/h5-11,23,27H,12-14H2,1-4H3/t23-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM149223
PNG
(US8962651, 7)
Show SMILES CNC(=O)c1c(oc2nc(NCC(F)(F)F)c(cc12)-c1cccc(c1)C(=O)NC(C)(C)c1nc(C)no1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H26F4N6O4/c1-15-37-28(44-40-15)29(2,3)39-25(41)18-7-5-6-17(12-18)20-13-21-22(26(42)35-4)23(16-8-10-19(31)11-9-16)43-27(21)38-24(20)36-14-30(32,33)34/h5-13H,14H2,1-4H3,(H,35,42)(H,36,38)(H,39,41)
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n/an/a 4.13n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
An on-bead solid phase homogeneous assay was used in a 384-well format to assess NS5B inhibitors (WangY-K, Rigat K, Roberts S, and Gao M (2006) Anal ...


US Patent US8962651 (2015)


BindingDB Entry DOI: 10.7270/Q23R0RM9
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM149224
PNG
(US8962651, 8)
Show SMILES CNC(=O)c1c(oc2nc(NCC(F)(F)F)c(cc12)-c1cccc(c1)C(=O)NC1(CC1)c1nc(C)no1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H24F4N6O4/c1-15-37-28(44-40-15)29(10-11-29)39-25(41)18-5-3-4-17(12-18)20-13-21-22(26(42)35-2)23(16-6-8-19(31)9-7-16)43-27(21)38-24(20)36-14-30(32,33)34/h3-9,12-13H,10-11,14H2,1-2H3,(H,35,42)(H,36,38)(H,39,41)
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n/an/a 4.80n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
An on-bead solid phase homogeneous assay was used in a 384-well format to assess NS5B inhibitors (WangY-K, Rigat K, Roberts S, and Gao M (2006) Anal ...


US Patent US8962651 (2015)


BindingDB Entry DOI: 10.7270/Q23R0RM9
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50301901
PNG
(CHEMBL570934 | N-{3-[(S)-5-tert-Butyl-1-(3-chloro-...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)c(Cl)c2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1
Show InChI InChI=1S/C24H25ClFN3O6S2/c1-24(2,3)22-21(30)20(23(31)29(22)11-13-5-7-16(26)15(25)9-13)18-12-37(34,35)19-10-14(28-36(4,32)33)6-8-17(19)27-18/h5-10,20,22,28H,11-12H2,1-4H3/t20?,22-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300505
PNG
(CHEMBL572683 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES CN(Cc1cccc2C(NS(=O)(=O)c12)=C1C(=O)[C@@H](N(Cc2ccc(F)c(C)c2)C1=O)C(C)(C)C)S(C)(=O)=O
Show InChI InChI=1S/C26H30FN3O6S2/c1-15-12-16(10-11-19(15)27)13-30-24(26(2,3)4)22(31)20(25(30)32)21-18-9-7-8-17(14-29(5)37(6,33)34)23(18)38(35,36)28-21/h7-12,24,28H,13-14H2,1-6H3/t24-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300496
PNG
(CHEMBL577404 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2NS(C)(=O)=O
Show InChI InChI=1S/C23H24FN3O6S2/c1-23(2,3)21-19(28)17(22(29)27(21)12-13-8-10-14(24)11-9-13)18-15-6-5-7-16(25-34(4,30)31)20(15)35(32,33)26-18/h5-11,21,25-26H,12H2,1-4H3/t21-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50301906
PNG
(CHEMBL571606 | N-{3-[(S)-5-tert-Butyl-4-hydroxy-1-...)
Show SMILES CC(C)CCN1[C@H](C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1)C(C)(C)C
Show InChI InChI=1S/C22H31N3O6S2/c1-13(2)9-10-25-20(22(3,4)5)19(26)18(21(25)27)16-12-33(30,31)17-11-14(24-32(6,28)29)7-8-15(17)23-16/h7-8,11,13,18,20,24H,9-10,12H2,1-6H3/t18?,20-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300501
PNG
(CHEMBL573175 | {3-[(S)-5-tert-Butyl-1-(4-fluoro-be...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2OCS(N)(=O)=O
Show InChI InChI=1S/C23H24FN3O7S2/c1-23(2,3)21-19(28)17(22(29)27(21)11-13-7-9-14(24)10-8-13)18-15-5-4-6-16(34-12-35(25,30)31)20(15)36(32,33)26-18/h4-10,21,26H,11-12H2,1-3H3,(H2,25,30,31)/t21-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50301913
PNG
(CHEMBL571564 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1C#N
Show InChI InChI=1S/C25H25FN4O6S2/c1-25(2,3)23-22(31)20(24(32)30(23)13-14-5-7-15(26)8-6-14)21-19(12-27)38(35,36)18-11-16(29-37(4,33)34)9-10-17(18)28-21/h5-11,19-20,23,29H,13H2,1-4H3/t19?,20?,23-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50301900
PNG
(CHEMBL568894 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1
Show InChI InChI=1S/C24H26FN3O6S2/c1-24(2,3)22-21(29)20(23(30)28(22)12-14-5-7-15(25)8-6-14)18-13-36(33,34)19-11-16(27-35(4,31)32)9-10-17(19)26-18/h5-11,20,22,27H,12-13H2,1-4H3/t20?,22-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50301899
PNG
(CHEMBL585384 | N-[3-((S)-1-Benzyl-5-tert-butyl-4-h...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccccc2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1
Show InChI InChI=1S/C24H27N3O6S2/c1-24(2,3)22-21(28)20(23(29)27(22)13-15-8-6-5-7-9-15)18-14-35(32,33)19-12-16(26-34(4,30)31)10-11-17(19)25-18/h5-12,20,22,26H,13-14H2,1-4H3/t20?,22-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50301907
PNG
(CHEMBL572246 | N-{3-[(S)-5-tert-Butyl-1-(3,3-dimet...)
Show SMILES CC(C)(C)CCN1[C@H](C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1)C(C)(C)C
Show InChI InChI=1S/C23H33N3O6S2/c1-22(2,3)10-11-26-20(23(4,5)6)19(27)18(21(26)28)16-13-34(31,32)17-12-14(25-33(7,29)30)8-9-15(17)24-16/h8-9,12,18,20,25H,10-11,13H2,1-7H3/t18?,20-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50301916
PNG
(CHEMBL585715 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2c(F)cc(NS(C)(=O)=O)cc2S(=O)(=O)C1
Show InChI InChI=1S/C24H25F2N3O6S2/c1-24(2,3)22-21(30)19(23(31)29(22)11-13-5-7-14(25)8-6-13)17-12-37(34,35)18-10-15(28-36(4,32)33)9-16(26)20(18)27-17/h5-10,19,22,28H,11-12H2,1-4H3/t19?,22-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35554
PNG
(thiophene scaffold, 21)
Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-
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n/an/a 9n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300500
PNG
((S)-5-tert-Butyl-1-(4-fluoro-benzyl)-4-hydroxy-3-(...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2OCS(C)(=O)=O
Show InChI InChI=1S/C24H25FN2O7S2/c1-24(2,3)22-20(28)18(23(29)27(22)12-14-8-10-15(25)11-9-14)19-16-6-5-7-17(34-13-35(4,30)31)21(16)36(32,33)26-19/h5-11,22,26H,12-13H2,1-4H3/t22-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM149226
PNG
(US8962651, 12)
Show SMILES CNC(=O)c1c(oc2nc(NCC(F)(F)F)c(cc12)-c1cccc(c1)C(=O)NC(C)(C)c1ncon1)-c1ccc(F)cc1
Show InChI InChI=1S/C29H24F4N6O4/c1-28(2,27-36-14-42-39-27)38-24(40)17-6-4-5-16(11-17)19-12-20-21(25(41)34-3)22(15-7-9-18(30)10-8-15)43-26(20)37-23(19)35-13-29(31,32)33/h4-12,14H,13H2,1-3H3,(H,34,41)(H,35,37)(H,38,40)
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n/an/a 9.25n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
An on-bead solid phase homogeneous assay was used in a 384-well format to assess NS5B inhibitors (WangY-K, Rigat K, Roberts S, and Gao M (2006) Anal ...


US Patent US8962651 (2015)


BindingDB Entry DOI: 10.7270/Q23R0RM9
More data for this
Ligand-Target Pair
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