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Compile Data Set for Download or QSAR

Found 781 hits with Last Name = 'srivastava' and Initial = 'p'   
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
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535287
PNG
(CHEMBL4583534)
Show SMILES FC(F)(F)c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C20H23F3N2/c21-20(22,23)18-8-6-16(7-9-18)14-24-19-10-12-25(13-11-19)15-17-4-2-1-3-5-17/h1-9,19,24H,10-15H2
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 100n/an/an/an/an/an/an/an/a



Indian Institute of Technology (Banaras Hindu University)

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addit...

Eur J Med Chem 167: 510-524 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.030
BindingDB Entry DOI: 10.7270/Q2JD5192
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50553262
PNG
(CHEMBL4760940)
Show SMILES N(c1nnc(o1)-c1cccc2ccccc12)c1ncccn1
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 170n/an/an/an/an/an/an/an/a


TBA

Assay Description
Non-competitive inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate at 0.15 to 0.6 uM preincubated for 10 mins followed ...

Citation and Details

Article DOI: 10.1016/j.bmc.2019.02.031
BindingDB Entry DOI: 10.7270/Q2CJ8J40
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50507554
PNG
(CHEMBL4456911)
Show SMILES OC(CNc1ccc(Cl)cc1)CNc1ccc(cc1)-c1nc2ccccc2o1
Show InChI InChI=1S/C22H20ClN3O2/c23-16-7-11-18(12-8-16)25-14-19(27)13-24-17-9-5-15(6-10-17)22-26-20-3-1-2-4-21(20)28-22/h1-12,19,24-25,27H,13-14H2
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 190n/an/an/an/an/an/an/an/a



Indian Institute of Technology (Banaras Hindu University)

Curated by ChEMBL


Assay Description
Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Lineweaver-Burk plot analysis

Eur J Med Chem 163: 116-135 (2019)


Article DOI: 10.1016/j.ejmech.2018.11.049
BindingDB Entry DOI: 10.7270/Q2P84G54
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50212069
PNG
(CHEMBL3912967)
Show SMILES COc1cc(OC)cc(c1)\N=C\c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C18H21NO5/c1-20-14-8-13(9-15(10-14)21-2)19-11-12-6-16(22-3)18(24-5)17(7-12)23-4/h6-11H,1-5H3/b19-11+
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 720n/an/an/an/an/an/an/an/a



Indian Institute of Technology (Banaras Hindu University)

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of electric eel AChE using varying levels of acetylthiocholine iodide substrate preincubated for 20 mins followed by substra...

Bioorg Med Chem 25: 1471-1480 (2017)


Article DOI: 10.1016/j.bmc.2017.01.010
BindingDB Entry DOI: 10.7270/Q27M0B3G
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50512552
PNG
(CHEMBL4444497)
Show SMILES COc1cc(NCc2ccc(Oc3c(N)cccc3Cl)cc2)cc(OC)c1OC
Show InChI InChI=1S/C22H23ClN2O4/c1-26-19-11-15(12-20(27-2)22(19)28-3)25-13-14-7-9-16(10-8-14)29-21-17(23)5-4-6-18(21)24/h4-12,25H,13,24H2,1-3H3
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 879n/an/an/an/an/an/an/an/a



Indian Institute of Technology (Banaras Hindu University)

Curated by ChEMBL


Assay Description
Competitive inhibition of human erythrocyte AChE at 10 nM to 10 uM using acetylthiocholine iodide as substrate preincubated for 10 mins followed by s...

Bioorg Med Chem 27: 3650-3662 (2019)


Article DOI: 10.1016/j.bmc.2019.07.001
BindingDB Entry DOI: 10.7270/Q20V8H48
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50260298
PNG
(CHEMBL4075687)
Show SMILES NCc1c(c(C(O)=O)c2ccccn12)-c1ccccc1
Show InChI InChI=1S/C16H14N2O2/c17-10-13-14(11-6-2-1-3-7-11)15(16(19)20)12-8-4-5-9-18(12)13/h1-9H,10,17H2,(H,19,20)
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 920n/an/an/an/an/an/an/an/a



Indian Institute of Technology (Banaras Hindu University)

Curated by ChEMBL


Assay Description
Non noncompetitive inhibition of human COX-2 preincubated for 5 mins followed by arachidonic acid substrate addition by Lineweaver-Burk plot analysis

Bioorg Med Chem 25: 4424-4432 (2017)


Article DOI: 10.1016/j.bmc.2017.06.027
BindingDB Entry DOI: 10.7270/Q2X92DRP
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505975
PNG
(CHEMBL4473049)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2ccc3cc(ccc3c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H48N8O6S/c1-21(2)32(45-39(51)53-5)37(49)47-15-7-9-29(47)35-41-19-27(43-35)24-13-14-26-23(17-24)11-12-25-18-31(55-34(25)26)28-20-42-36(44-28)30-10-8-16-48(30)38(50)33(22(3)4)46-40(52)54-6/h11-14,17-22,29-30,32-33H,7-10,15-16H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t29-,30-,32-,33-/m0/s1
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n/an/a 0.00300n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 4a infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505981
PNG
(CHEMBL4535441)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(Cl)c([nH]1)-c1ccc-2c(OCC(C)(C)COc3cc(ccc-23)-c2[nH]c(nc2Cl)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)c1 |r|
Show InChI InChI=1S/C45H56Cl2N8O8/c1-23(2)33(50-43(58)60-7)41(56)54-17-9-11-29(54)39-48-35(37(46)52-39)25-13-15-27-28-16-14-26(20-32(28)63-22-45(5,6)21-62-31(27)19-25)36-38(47)53-40(49-36)30-12-10-18-55(30)42(57)34(24(3)4)51-44(59)61-8/h13-16,19-20,23-24,29-30,33-34H,9-12,17-18,21-22H2,1-8H3,(H,48,52)(H,49,53)(H,50,58)(H,51,59)/t29-,30-,33-,34-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505975
PNG
(CHEMBL4473049)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2ccc3cc(ccc3c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H48N8O6S/c1-21(2)32(45-39(51)53-5)37(49)47-15-7-9-29(47)35-41-19-27(43-35)24-13-14-26-23(17-24)11-12-25-18-31(55-34(25)26)28-20-42-36(44-28)30-10-8-16-48(30)38(50)33(22(3)4)46-40(52)54-6/h11-14,17-22,29-30,32-33H,7-10,15-16H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t29-,30-,32-,33-/m0/s1
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n/an/a 0.00500n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated fo...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505978
PNG
(CHEMBL4437522)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(Cl)c([nH]1)-c1cc2CCOc3cc(ccc3-c2s1)-c1[nH]c(nc1Cl)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H48Cl2N8O7S/c1-19(2)28(45-39(53)55-5)37(51)49-14-7-9-24(49)35-43-30(33(41)47-35)21-11-12-23-26(17-21)57-16-13-22-18-27(58-32(22)23)31-34(42)48-36(44-31)25-10-8-15-50(25)38(52)29(20(3)4)46-40(54)56-6/h11-12,17-20,24-25,28-29H,7-10,13-16H2,1-6H3,(H,43,47)(H,44,48)(H,45,53)(H,46,54)/t24-,25-,28-,29-/m0/s1
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n/an/a 0.00800n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505965
PNG
(CHEMBL4574210)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2COc3cc(ccc3-c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C39H48N8O7S/c1-20(2)31(44-38(50)52-5)36(48)46-13-7-9-27(46)34-40-17-25(42-34)22-11-12-24-29(15-22)54-19-23-16-30(55-33(23)24)26-18-41-35(43-26)28-10-8-14-47(28)37(49)32(21(3)4)45-39(51)53-6/h11-12,15-18,20-21,27-28,31-32H,7-10,13-14,19H2,1-6H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/t27-,28-,31-,32-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 4a infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505984
PNG
(CHEMBL4439465)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc-2c(CCc3cc(ccc-23)-c2cnc([nH]2)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)c1 |r|
Show InChI InChI=1S/C42H52N8O6/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-21-31(45-37)27-13-15-29-25(19-27)11-12-26-20-28(14-16-30(26)29)32-22-44-38(46-32)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6/h13-16,19-24,33-36H,7-12,17-18H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t33-,34-,35-,36-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated fo...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated fo...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505963
PNG
(CHEMBL4465993)
Show SMILES [H][C@@]12CC[C@@]([H])(C1)N([C@@H]2c1ncc([nH]1)-c1cc2ccc3cc(ccc3c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C42H50N8O6S/c1-21(2)33(47-41(53)55-5)39(51)49-15-7-8-31(49)37-43-19-29(45-37)24-12-14-28-23(16-24)9-10-26-18-32(57-36(26)28)30-20-44-38(46-30)35-25-11-13-27(17-25)50(35)40(52)34(22(3)4)48-42(54)56-6/h9-10,12,14,16,18-22,25,27,31,33-35H,7-8,11,13,15,17H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t25-,27+,31+,33+,34+,35+/m1/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated fo...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505975
PNG
(CHEMBL4473049)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2ccc3cc(ccc3c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H48N8O6S/c1-21(2)32(45-39(51)53-5)37(49)47-15-7-9-29(47)35-41-19-27(43-35)24-13-14-26-23(17-24)11-12-25-18-31(55-34(25)26)28-20-42-36(44-28)30-10-8-16-48(30)38(50)33(22(3)4)46-40(52)54-6/h11-14,17-22,29-30,32-33H,7-10,15-16H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t29-,30-,32-,33-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505963
PNG
(CHEMBL4465993)
Show SMILES [H][C@@]12CC[C@@]([H])(C1)N([C@@H]2c1ncc([nH]1)-c1cc2ccc3cc(ccc3c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C42H50N8O6S/c1-21(2)33(47-41(53)55-5)39(51)49-15-7-8-31(49)37-43-19-29(45-37)24-12-14-28-23(16-24)9-10-26-18-32(57-36(26)28)30-20-44-38(46-30)35-25-11-13-27(17-25)50(35)40(52)34(22(3)4)48-42(54)56-6/h9-10,12,14,16,18-22,25,27,31,33-35H,7-8,11,13,15,17H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t25-,27+,31+,33+,34+,35+/m1/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505984
PNG
(CHEMBL4439465)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc-2c(CCc3cc(ccc-23)-c2cnc([nH]2)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)c1 |r|
Show InChI InChI=1S/C42H52N8O6/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-21-31(45-37)27-13-15-29-25(19-27)11-12-26-20-28(14-16-30(26)29)32-22-44-38(46-32)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6/h13-16,19-24,33-36H,7-12,17-18H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t33-,34-,35-,36-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505973
PNG
(CHEMBL4528105)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(Cl)c([nH]1)-c1ccc-2c(OCCCOc3cc(ccc-23)-c2[nH]c(nc2Cl)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)c1 |r|
Show InChI InChI=1S/C43H52Cl2N8O8/c1-22(2)32(48-42(56)58-5)40(54)52-16-7-10-28(52)38-46-34(36(44)50-38)24-12-14-26-27-15-13-25(21-31(27)61-19-9-18-60-30(26)20-24)35-37(45)51-39(47-35)29-11-8-17-53(29)41(55)33(23(3)4)49-43(57)59-6/h12-15,20-23,28-29,32-33H,7-11,16-19H2,1-6H3,(H,46,50)(H,47,51)(H,48,56)(H,49,57)/t28-,29-,32-,33-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505965
PNG
(CHEMBL4574210)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2COc3cc(ccc3-c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C39H48N8O7S/c1-20(2)31(44-38(50)52-5)36(48)46-13-7-9-27(46)34-40-17-25(42-34)22-11-12-24-29(15-22)54-19-23-16-30(55-33(23)24)26-18-41-35(43-26)28-10-8-14-47(28)37(49)32(21(3)4)45-39(51)53-6/h11-12,15-18,20-21,27-28,31-32H,7-10,13-14,19H2,1-6H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/t27-,28-,31-,32-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505977
PNG
(CHEMBL4457725)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(Cl)c([nH]1)-c1cc2CCCc3cc(ccc3-c2s1)-c1[nH]c(nc1Cl)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C41H50Cl2N8O6S/c1-20(2)29(46-40(54)56-5)38(52)50-16-8-12-26(50)36-44-31(34(42)48-36)23-14-15-25-22(18-23)10-7-11-24-19-28(58-33(24)25)32-35(43)49-37(45-32)27-13-9-17-51(27)39(53)30(21(3)4)47-41(55)57-6/h14-15,18-21,26-27,29-30H,7-13,16-17H2,1-6H3,(H,44,48)(H,45,49)(H,46,54)(H,47,55)/t26-,27-,29-,30-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505974
PNG
(CHEMBL4573283)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2CCc3cc(ccc3-c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H50N8O6S/c1-21(2)32(45-39(51)53-5)37(49)47-15-7-9-29(47)35-41-19-27(43-35)24-13-14-26-23(17-24)11-12-25-18-31(55-34(25)26)28-20-42-36(44-28)30-10-8-16-48(30)38(50)33(22(3)4)46-40(52)54-6/h13-14,17-22,29-30,32-33H,7-12,15-16H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t29-,30-,32-,33-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated fo...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505974
PNG
(CHEMBL4573283)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2CCc3cc(ccc3-c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H50N8O6S/c1-21(2)32(45-39(51)53-5)37(49)47-15-7-9-29(47)35-41-19-27(43-35)24-13-14-26-23(17-24)11-12-25-18-31(55-34(25)26)28-20-42-36(44-28)30-10-8-16-48(30)38(50)33(22(3)4)46-40(52)54-6/h13-14,17-22,29-30,32-33H,7-12,15-16H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t29-,30-,32-,33-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505983
PNG
(CHEMBL4449130)
Show SMILES [H][C@@]12CC[C@@]([H])(C1)N([C@@H]2c1ncc([nH]1)-c1cc2ccc3cc(ccc3c2s1)-c1cnc([nH]1)[C@H]1N(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@]2([H])CC[C@]1([H])C2)C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C44H52N8O6S/c1-21(2)34(49-43(55)57-5)41(53)51-28-12-9-25(16-28)36(51)39-45-19-31(47-39)24-11-14-30-23(15-24)7-8-27-18-33(59-38(27)30)32-20-46-40(48-32)37-26-10-13-29(17-26)52(37)42(54)35(22(3)4)50-44(56)58-6/h7-8,11,14-15,18-22,25-26,28-29,34-37H,9-10,12-13,16-17H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t25-,26-,28+,29+,34+,35+,36+,37+/m1/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505982
PNG
(CHEMBL4472336)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2CCCc3cc(ccc3-c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C41H52N8O6S/c1-22(2)33(46-40(52)54-5)38(50)48-16-8-12-30(48)36-42-20-28(44-36)25-14-15-27-24(18-25)10-7-11-26-19-32(56-35(26)27)29-21-43-37(45-29)31-13-9-17-49(31)39(51)34(23(3)4)47-41(53)55-6/h14-15,18-23,30-31,33-34H,7-13,16-17H2,1-6H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53)/t30-,31-,33-,34-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505980
PNG
(CHEMBL4451519)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc-2c(OCC(C)(C)COc3cc(ccc-23)-c2[nH]c(nc2Cl)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)c1 |r|
Show InChI InChI=1S/C45H57ClN8O8/c1-24(2)35(50-43(57)59-7)41(55)53-17-9-11-31(53)39-47-21-30(48-39)26-13-15-28-29-16-14-27(20-34(29)62-23-45(5,6)22-61-33(28)19-26)37-38(46)52-40(49-37)32-12-10-18-54(32)42(56)36(25(3)4)51-44(58)60-8/h13-16,19-21,24-25,31-32,35-36H,9-12,17-18,22-23H2,1-8H3,(H,47,48)(H,49,52)(H,50,57)(H,51,58)/t31-,32-,35-,36-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505976
PNG
(CHEMBL4473368)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2CCOc3cc(ccc3-c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H50N8O7S/c1-21(2)32(45-39(51)53-5)37(49)47-14-7-9-28(47)35-41-19-26(43-35)23-11-12-25-30(17-23)55-16-13-24-18-31(56-34(24)25)27-20-42-36(44-27)29-10-8-15-48(29)38(50)33(22(3)4)46-40(52)54-6/h11-12,17-22,28-29,32-33H,7-10,13-16H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t28-,29-,32-,33-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505975
PNG
(CHEMBL4473049)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2ccc3cc(ccc3c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H48N8O6S/c1-21(2)32(45-39(51)53-5)37(49)47-15-7-9-29(47)35-41-19-27(43-35)24-13-14-26-23(17-24)11-12-25-18-31(55-34(25)26)28-20-42-36(44-28)30-10-8-16-48(30)38(50)33(22(3)4)46-40(52)54-6/h11-14,17-22,29-30,32-33H,7-10,15-16H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t29-,30-,32-,33-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1a infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505975
PNG
(CHEMBL4473049)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2ccc3cc(ccc3c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H48N8O6S/c1-21(2)32(45-39(51)53-5)37(49)47-15-7-9-29(47)35-41-19-27(43-35)24-13-14-26-23(17-24)11-12-25-18-31(55-34(25)26)28-20-42-36(44-28)30-10-8-16-48(30)38(50)33(22(3)4)46-40(52)54-6/h11-14,17-22,29-30,32-33H,7-10,15-16H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t29-,30-,32-,33-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 6a infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505965
PNG
(CHEMBL4574210)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2COc3cc(ccc3-c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C39H48N8O7S/c1-20(2)31(44-38(50)52-5)36(48)46-13-7-9-27(46)34-40-17-25(42-34)22-11-12-24-29(15-22)54-19-23-16-30(55-33(23)24)26-18-41-35(43-26)28-10-8-14-47(28)37(49)32(21(3)4)45-39(51)53-6/h11-12,15-18,20-21,27-28,31-32H,7-10,13-14,19H2,1-6H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/t27-,28-,31-,32-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated fo...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505965
PNG
(CHEMBL4574210)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2COc3cc(ccc3-c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C39H48N8O7S/c1-20(2)31(44-38(50)52-5)36(48)46-13-7-9-27(46)34-40-17-25(42-34)22-11-12-24-29(15-22)54-19-23-16-30(55-33(23)24)26-18-41-35(43-26)28-10-8-14-47(28)37(49)32(21(3)4)45-39(51)53-6/h11-12,15-18,20-21,27-28,31-32H,7-10,13-14,19H2,1-6H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/t27-,28-,31-,32-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1a infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505973
PNG
(CHEMBL4528105)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(Cl)c([nH]1)-c1ccc-2c(OCCCOc3cc(ccc-23)-c2[nH]c(nc2Cl)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)c1 |r|
Show InChI InChI=1S/C43H52Cl2N8O8/c1-22(2)32(48-42(56)58-5)40(54)52-16-7-10-28(52)38-46-34(36(44)50-38)24-12-14-26-27-15-13-25(21-31(27)61-19-9-18-60-30(26)20-24)35-37(45)51-39(47-35)29-11-8-17-53(29)41(55)33(23(3)4)49-43(57)59-6/h12-15,20-23,28-29,32-33H,7-11,16-19H2,1-6H3,(H,46,50)(H,47,51)(H,48,56)(H,49,57)/t28-,29-,32-,33-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated fo...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505975
PNG
(CHEMBL4473049)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2ccc3cc(ccc3c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H48N8O6S/c1-21(2)32(45-39(51)53-5)37(49)47-15-7-9-29(47)35-41-19-27(43-35)24-13-14-26-23(17-24)11-12-25-18-31(55-34(25)26)28-20-42-36(44-28)30-10-8-16-48(30)38(50)33(22(3)4)46-40(52)54-6/h11-14,17-22,29-30,32-33H,7-10,15-16H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t29-,30-,32-,33-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 3a infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505972
PNG
(CHEMBL4555644)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc-2c(OCCCOc3cc(ccc-23)-c2[nH]c(nc2Cl)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)c1 |r|
Show InChI InChI=1S/C43H53ClN8O8/c1-23(2)34(48-42(55)57-5)40(53)51-16-7-10-30(51)38-45-22-29(46-38)25-12-14-27-28-15-13-26(21-33(28)60-19-9-18-59-32(27)20-25)36-37(44)50-39(47-36)31-11-8-17-52(31)41(54)35(24(3)4)49-43(56)58-6/h12-15,20-24,30-31,34-35H,7-11,16-19H2,1-6H3,(H,45,46)(H,47,50)(H,48,55)(H,49,56)/t30-,31-,34-,35-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505977
PNG
(CHEMBL4457725)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(Cl)c([nH]1)-c1cc2CCCc3cc(ccc3-c2s1)-c1[nH]c(nc1Cl)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C41H50Cl2N8O6S/c1-20(2)29(46-40(54)56-5)38(52)50-16-8-12-26(50)36-44-31(34(42)48-36)23-14-15-25-22(18-23)10-7-11-24-19-28(58-33(24)25)32-35(43)49-37(45-32)27-13-9-17-51(27)39(53)30(21(3)4)47-41(55)57-6/h14-15,18-21,26-27,29-30H,7-13,16-17H2,1-6H3,(H,44,48)(H,45,49)(H,46,54)(H,47,55)/t26-,27-,29-,30-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated fo...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505972
PNG
(CHEMBL4555644)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc-2c(OCCCOc3cc(ccc-23)-c2[nH]c(nc2Cl)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)c1 |r|
Show InChI InChI=1S/C43H53ClN8O8/c1-23(2)34(48-42(55)57-5)40(53)51-16-7-10-30(51)38-45-22-29(46-38)25-12-14-27-28-15-13-26(21-33(28)60-19-9-18-59-32(27)20-25)36-37(44)50-39(47-36)31-11-8-17-52(31)41(54)35(24(3)4)49-43(56)58-6/h12-15,20-24,30-31,34-35H,7-11,16-19H2,1-6H3,(H,45,46)(H,47,50)(H,48,55)(H,49,56)/t30-,31-,34-,35-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated fo...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505965
PNG
(CHEMBL4574210)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2COc3cc(ccc3-c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C39H48N8O7S/c1-20(2)31(44-38(50)52-5)36(48)46-13-7-9-27(46)34-40-17-25(42-34)22-11-12-24-29(15-22)54-19-23-16-30(55-33(23)24)26-18-41-35(43-26)28-10-8-14-47(28)37(49)32(21(3)4)45-39(51)53-6/h11-12,15-18,20-21,27-28,31-32H,7-10,13-14,19H2,1-6H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/t27-,28-,31-,32-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 6a infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505964
PNG
(CHEMBL4455109)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc-2c(OCC(C)(C)COc3cc(ccc-23)-c2cnc([nH]2)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)c1 |r|
Show InChI InChI=1S/C45H58N8O8/c1-25(2)37(50-43(56)58-7)41(54)52-17-9-11-33(52)39-46-21-31(48-39)27-13-15-29-30-16-14-28(20-36(30)61-24-45(5,6)23-60-35(29)19-27)32-22-47-40(49-32)34-12-10-18-53(34)42(55)38(26(3)4)51-44(57)59-8/h13-16,19-22,25-26,33-34,37-38H,9-12,17-18,23-24H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t33-,34-,37-,38-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505987
PNG
(CHEMBL4556830)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1nc2c(ccc3cc(ccc23)-c2cnc([nH]2)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)s1 |r|
Show InChI InChI=1S/C39H47N9O6S/c1-20(2)30(45-38(51)53-5)36(49)47-15-7-9-27(47)33-40-18-25(42-33)23-11-13-24-22(17-23)12-14-29-32(24)44-35(55-29)26-19-41-34(43-26)28-10-8-16-48(28)37(50)31(21(3)4)46-39(52)54-6/h11-14,17-21,27-28,30-31H,7-10,15-16H2,1-6H3,(H,40,42)(H,41,43)(H,45,51)(H,46,52)/t27-,28-,30-,31-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505965
PNG
(CHEMBL4574210)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1cc2COc3cc(ccc3-c2s1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C39H48N8O7S/c1-20(2)31(44-38(50)52-5)36(48)46-13-7-9-27(46)34-40-17-25(42-34)22-11-12-24-29(15-22)54-19-23-16-30(55-33(23)24)26-18-41-35(43-26)28-10-8-14-47(28)37(49)32(21(3)4)45-39(51)53-6/h11-12,15-18,20-21,27-28,31-32H,7-10,13-14,19H2,1-6H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/t27-,28-,31-,32-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 3a infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505979
PNG
(CHEMBL4524363)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc2CC3(Cc4ccc(cc4C3)-c3cnc([nH]3)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)Cc2c1 |r|
Show InChI InChI=1S/C45H56N8O6/c1-25(2)37(50-43(56)58-5)41(54)52-15-7-9-35(52)39-46-23-33(48-39)27-11-13-29-19-45(21-31(29)17-27)20-30-14-12-28(18-32(30)22-45)34-24-47-40(49-34)36-10-8-16-53(36)42(55)38(26(3)4)51-44(57)59-6/h11-14,17-18,23-26,35-38H,7-10,15-16,19-22H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t35-,36-,37-,38-,45?/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505962
PNG
(CHEMBL4463606)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(C2CC2)c([nH]1)-c1ccc-2c(OCC(C)(C)COc3cc(ccc-23)-c2[nH]c(nc2C2CC2)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)c1 |r|
Show InChI InChI=1S/C51H66N8O8/c1-27(2)39(56-49(62)64-7)47(60)58-21-9-11-35(58)45-52-41(29-13-14-29)43(54-45)31-17-19-33-34-20-18-32(24-38(34)67-26-51(5,6)25-66-37(33)23-31)44-42(30-15-16-30)53-46(55-44)36-12-10-22-59(36)48(61)40(28(3)4)57-50(63)65-8/h17-20,23-24,27-30,35-36,39-40H,9-16,21-22,25-26H2,1-8H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t35-,36-,39-,40-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505971
PNG
(CHEMBL4529292)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc-2c(OCC3(CC3)COc3cc(ccc-23)-c2cnc([nH]2)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)c1 |r|
Show InChI InChI=1S/C45H56N8O8/c1-25(2)37(50-43(56)58-5)41(54)52-17-7-9-33(52)39-46-21-31(48-39)27-11-13-29-30-14-12-28(20-36(30)61-24-45(15-16-45)23-60-35(29)19-27)32-22-47-40(49-32)34-10-8-18-53(34)42(55)38(26(3)4)51-44(57)59-6/h11-14,19-22,25-26,33-34,37-38H,7-10,15-18,23-24H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t33-,34-,37-,38-/m0/s1
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Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505985
PNG
(CHEMBL2024204)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C46H54N8O6/c1-27(2)39(51-45(57)59-5)43(55)53-23-7-9-37(53)41-47-25-35(49-41)33-19-15-31(16-20-33)29-11-13-30(14-12-29)32-17-21-34(22-18-32)36-26-48-42(50-36)38-10-8-24-54(38)44(56)40(28(3)4)52-46(58)60-6/h11-22,25-28,37-40H,7-10,23-24H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t37-,38-,39-,40-/m0/s1
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n/an/a 0.136n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505964
PNG
(CHEMBL4455109)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc-2c(OCC(C)(C)COc3cc(ccc-23)-c2cnc([nH]2)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)c1 |r|
Show InChI InChI=1S/C45H58N8O8/c1-25(2)37(50-43(56)58-7)41(54)52-17-9-11-33(52)39-46-21-31(48-39)27-13-15-29-30-16-14-28(20-36(30)61-24-45(5,6)23-60-35(29)19-27)32-22-47-40(49-32)34-12-10-18-53(34)42(55)38(26(3)4)51-44(57)59-8/h13-16,19-22,25-26,33-34,37-38H,9-12,17-18,23-24H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t33-,34-,37-,38-/m0/s1
PDB

UniProtKB/TrEMBL

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UniChem
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n/an/a 0.176n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated fo...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505970
PNG
(CHEMBL4555133)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc-2c(OCCCCOc3cc(ccc-23)-c2cnc([nH]2)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)c1 |r|
Show InChI InChI=1S/C44H56N8O8/c1-25(2)37(49-43(55)57-5)41(53)51-17-9-11-33(51)39-45-23-31(47-39)27-13-15-29-30-16-14-28(22-36(30)60-20-8-7-19-59-35(29)21-27)32-24-46-40(48-32)34-12-10-18-52(34)42(54)38(26(3)4)50-44(56)58-6/h13-16,21-26,33-34,37-38H,7-12,17-20H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t33-,34-,37-,38-/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 0.194n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505986
PNG
(CHEMBL4450661)
Show SMILES CCc1nc([nH]c1-c1ccc-2c(OCC(C)(C)COc3cc(ccc-23)-c2[nH]c(nc2CC)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)c1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C49H66N8O8/c1-11-33-41(52-43(50-33)35-15-13-21-56(35)45(58)39(27(3)4)54-47(60)62-9)29-17-19-31-32-20-18-30(24-38(32)65-26-49(7,8)25-64-37(31)23-29)42-34(12-2)51-44(53-42)36-16-14-22-57(36)46(59)40(28(5)6)55-48(61)63-10/h17-20,23-24,27-28,35-36,39-40H,11-16,21-22,25-26H2,1-10H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t35-,36-,39-,40-/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 0.219n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505967
PNG
(CHEMBL4469420)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C44H58N10O6/c1-27(2)37(49-43(57)59-5)41(55)53-19-7-9-35(53)39-45-25-33(47-39)29-11-15-31(16-12-29)51-21-23-52(24-22-51)32-17-13-30(14-18-32)34-26-46-40(48-34)36-10-8-20-54(36)42(56)38(28(3)4)50-44(58)60-6/h11-18,25-28,35-38H,7-10,19-24H2,1-6H3,(H,45,47)(H,46,48)(H,49,57)(H,50,58)/t35-,36-,37-,38-/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 0.262n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505969
PNG
(CHEMBL4549194)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc-2c(OCCCOc3cc(ccc-23)-c2cnc([nH]2)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)c1 |r|
Show InChI InChI=1S/C43H54N8O8/c1-24(2)36(48-42(54)56-5)40(52)50-16-7-10-32(50)38-44-22-30(46-38)26-12-14-28-29-15-13-27(21-35(29)59-19-9-18-58-34(28)20-26)31-23-45-39(47-31)33-11-8-17-51(33)41(53)37(25(3)4)49-43(55)57-6/h12-15,20-25,32-33,36-37H,7-11,16-19H2,1-6H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t32-,33-,36-,37-/m0/s1
PDB

UniProtKB/TrEMBL

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UniChem
Article
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n/an/a 0.288n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)		BDBM50505968
PNG
(CHEMBL4462368)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)C12CCC(CC1)(CC2)c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C48H62N8O6/c1-29(2)39(53-45(59)61-5)43(57)55-25-7-9-37(55)41-49-27-35(51-41)31-11-15-33(16-12-31)47-19-22-48(23-20-47,24-21-47)34-17-13-32(14-18-34)36-28-50-42(52-36)38-10-8-26-56(38)44(58)40(30(3)4)54-46(60)62-6/h11-18,27-30,37-40H,7-10,19-26H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t37-,38-,39-,40-,47?,48?/m0/s1
PDB

UniProtKB/TrEMBL

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Article
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n/an/a 0.312n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...

J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
BindingDB Entry DOI: 10.7270/Q28P63VQ
More data for this
Ligand-Target Pair
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