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Compile Data Set for Download or QSAR

Found 2998 hits Enz. Inhib. hit(s) with Target = 'NS3'   
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
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403592
PNG
(Preparation of (1aR,5S,8S,9S,10R,22aR)-5-tert-buty...)
Show SMILES CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(C)(C)C
Show InChI InChI=1S/C39H52F2N6O9S/c1-6-23-29-19-47(30(23)33(48)45-39(18-24(39)32(40)41)36(50)46-57(52,53)22-13-14-22)35(49)31(38(2,3)4)44-37(51)56-28-16-20(28)10-8-7-9-11-26-34(55-29)43-27-17-21(54-5)12-15-25(27)42-26/h12,15,17,20,22-24,28-32H,6-11,13-14,16,18-19H2,1-5H3,(H,44,51)(H,45,48)(H,46,50)/t20-,23-,24+,28-,29+,30+,31-,39-/m1/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
0.0100n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403609
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-1-...)
Show SMILES COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@H](Oc3nc2c1)[C@@H](C)[C@H]4C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1CC1)C(C)(C)C
Show InChI InChI=1S/C38H50F2N6O9S/c1-19-28-18-46(29(19)32(47)44-38(17-23(38)31(39)40)35(49)45-56(51,52)22-12-13-22)34(48)30(37(2,3)4)43-36(50)55-27-15-20(27)9-7-6-8-10-25-33(54-28)42-26-16-21(53-5)11-14-24(26)41-25/h11,14,16,19-20,22-23,27-31H,6-10,12-13,15,17-18H2,1-5H3,(H,43,50)(H,44,47)(H,45,49)/t19-,20-,23+,27-,28+,29+,30-,38-/m1/s1
PDB

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0.0200n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403677
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-14-chloro-N-[...)
Show SMILES C[C@@H]1[C@H](CN([C@@H]1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Oc1nc2cc(Cl)ccc2nc1C(F)(F)C=C
Show InChI InChI=1S/C26H32ClF2N3O5/c1-9-26(28,29)20-21(31-17-12-15(27)10-11-16(17)30-20)35-18-13-32(23(34)37-25(6,7)8)19(14(18)2)22(33)36-24(3,4)5/h9-12,14,18-19H,1,13H2,2-8H3/t14-,18+,19+/m1/s1
PDB

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0.0200n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403676
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-14-cyano-N-[(...)
Show SMILES CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC(F)(F)c1nc3ccc(cc3nc1O2)C#N)C(C)(C)C
Show InChI InChI=1S/C40H49F4N7O8S/c1-6-22-27-19-51(28(22)32(52)49-39(17-23(39)31(41)42)35(54)50-60(56,57)38(5)13-14-38)34(53)30(37(2,3)4)48-36(55)59-26-16-21(26)9-7-8-12-40(43,44)29-33(58-27)47-25-15-20(18-45)10-11-24(25)46-29/h10-11,15,21-23,26-28,30-31H,6-9,12-14,16-17,19H2,1-5H3,(H,48,55)(H,49,52)(H,50,54)/t21-,22-,23+,26-,27+,28+,30-,39-/m1/s1
PDB

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0.0200n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403591
PNG
(Preparation of (1aR,5S,8S,9S,10R,22aR)-5-tert-buty...)
Show SMILES CC[C@@H]1[C@H](CN([C@@H]1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Oc1nc2cc(OC)ccc2nc1Cl
Show InChI InChI=1S/C25H34ClN3O6/c1-9-15-18(33-21-20(26)27-16-11-10-14(32-8)12-17(16)28-21)13-29(23(31)35-25(5,6)7)19(15)22(30)34-24(2,3)4/h10-12,15,18-19H,9,13H2,1-8H3/t15-,18+,19+/m1/s1
PDB

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0.0300n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403678
PNG
((1aR,5S,8S,9S,10R,19E,22aR)-5-tert-butyl-N-[(1R,2R...)
Show SMILES CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CC\C=C\C(F)(F)c1nc3ccc(OC)cc3nc1O2)C(C)(C)C
Show InChI InChI=1S/C40H50F4N6O9S/c1-7-22-27-19-50(28(22)32(51)48-39(18-23(39)31(41)42)35(53)49-60(55,56)38(5)14-15-38)34(52)30(37(2,3)4)47-36(54)59-26-16-20(26)10-8-9-13-40(43,44)29-33(58-27)46-25-17-21(57-6)11-12-24(25)45-29/h9,11-13,17,20,22-23,26-28,30-31H,7-8,10,14-16,18-19H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)/b13-9+/t20-,22-,23+,26-,27+,28+,30-,39-/m1/s1
PDB

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0.0300n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403617
PNG
((3aR,7S10S,1S,12R,24aR)-7-tert-butyl-N-[(1R,2R)-2-...)
Show SMILES COc1ccc2nc(Cl)c(O[C@H]3CN([C@@H]([C@@H]3C)C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)O[C@@H]3CCC[C@H]3CCCC=C)C(C)(C)C)nc2c1
Show InChI InChI=1S/C36H51ClN4O7/c1-10-11-12-14-22-15-13-16-26(22)47-34(44)40-29(35(3,4)5)32(42)41-20-27(21(2)28(41)33(43)48-36(6,7)8)46-31-30(37)38-24-18-17-23(45-9)19-25(24)39-31/h10,17-19,21-22,26-29H,1,11-16,20H2,2-9H3,(H,40,44)/t21-,22-,26-,27+,28+,29-/m1/s1
PDB

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0.0300n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403618
PNG
((3aR,7S,10S,11S,12R,24aR)-7-tert-butyl-N-[(1R,2R)-...)
Show SMILES COc1ccc2nc3CCCCC[C@@H]4CCC[C@H]4OC(=O)N[C@H](C(=O)N4C[C@H](Oc3nc2c1)[C@@H](C)[C@H]4C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1CC1)C(C)(C)C
Show InChI InChI=1S/C40H54F2N6O9S/c1-21-30-20-48(31(21)34(49)46-40(19-25(40)33(41)42)37(51)47-58(53,54)24-15-16-24)36(50)32(39(2,3)4)45-38(52)57-29-13-9-11-22(29)10-7-6-8-12-27-35(56-30)44-28-18-23(55-5)14-17-26(28)43-27/h14,17-18,21-22,24-25,29-33H,6-13,15-16,19-20H2,1-5H3,(H,45,52)(H,46,49)(H,47,51)/t21-,22-,25+,29-,30+,31+,32-,40-/m1/s1
PDB

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0.0300n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403623
PNG
((1aS,2aR,6S,9S,10S,11R,23aR,23bS)-6-tert-butyl-N-[...)
Show SMILES COc1ccc2nc(C=C)c(O[C@H]3CN([C@@H]([C@@H]3C)C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)O[C@H]3C[C@H]4C[C@H]4[C@@H]3CCCC=C)C(C)(C)C)nc2c1
Show InChI InChI=1S/C39H54N4O7/c1-11-13-14-15-25-26-18-23(26)19-30(25)49-37(46)42-33(38(4,5)6)35(44)43-21-31(22(3)32(43)36(45)50-39(7,8)9)48-34-27(12-2)40-28-17-16-24(47-10)20-29(28)41-34/h11-12,16-17,20,22-23,25-26,30-33H,1-2,13-15,18-19,21H2,3-10H3,(H,42,46)/t22-,23-,25+,26-,30+,31+,32+,33-/m1/s1
PDB

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0.0300n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403628
PNG
((1aR,5S,8S,9S,10R,22aR)—N-[(1R,2R)-2-(difluor...)
Show SMILES COc1ccc2nc(Cl)c(O[C@H]3CN([C@@H]([C@@H]3C)C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)O[C@@H]3C[C@H]3CCCC=C)C3(C)CCCC3)nc2c1
Show InChI InChI=1S/C36H49ClN4O7/c1-8-9-10-13-22-18-26(22)47-34(44)40-29(36(6)16-11-12-17-36)32(42)41-20-27(21(2)28(41)33(43)48-35(3,4)5)46-31-30(37)38-24-15-14-23(45-7)19-25(24)39-31/h8,14-15,19,21-22,26-29H,1,9-13,16-18,20H2,2-7H3,(H,40,44)/t21-,22-,26-,27+,28+,29-/m1/s1
PDB

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0.0300n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403634
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-...)
Show SMILES COc1ccc2nc(Cl)c(O[C@H]3CN([C@@H]([C@@H]3C)C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)OC3(C)CC3CCCC=C)C(C)(C)C)nc2c1
Show InChI InChI=1S/C35H49ClN4O7/c1-11-12-13-14-21-18-35(21,9)47-32(43)39-27(33(3,4)5)30(41)40-19-25(20(2)26(40)31(42)46-34(6,7)8)45-29-28(36)37-23-16-15-22(44-10)17-24(23)38-29/h11,15-17,20-21,25-27H,1,12-14,18-19H2,2-10H3,(H,39,43)/t20-,21?,25+,26+,27-,35?/m1/s1
PDB

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0.0300n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403636
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-...)
Show SMILES COc1ccc2nc(c(O[C@H]3CN([C@@H]([C@@H]3C)C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)O[C@@H]3C[C@H]3CCC=C)C(C)(C)C)nc2c1)C(F)(F)C=C
Show InChI InChI=1S/C36H48F2N4O7/c1-11-13-14-21-17-25(21)48-33(45)41-29(34(4,5)6)31(43)42-19-26(20(3)27(42)32(44)49-35(7,8)9)47-30-28(36(37,38)12-2)39-23-16-15-22(46-10)18-24(23)40-30/h11-12,15-16,18,20-21,25-27,29H,1-2,13-14,17,19H2,3-10H3,(H,41,45)/t20-,21-,25-,26+,27+,29-/m1/s1
PDB

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0.0300n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403643
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-1-...)
Show SMILES CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC(F)(F)c1nc3ccccc3nc1O2)C(C)(C)C
Show InChI InChI=1S/C38H48F4N6O8S/c1-5-21-26-18-48(27(21)31(49)46-37(17-22(37)30(39)40)34(51)47-57(53,54)20-13-14-20)33(50)29(36(2,3)4)45-35(52)56-25-16-19(25)10-8-9-15-38(41,42)28-32(55-26)44-24-12-7-6-11-23(24)43-28/h6-7,11-12,19-22,25-27,29-30H,5,8-10,13-18H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/t19-,21-,22+,25-,26+,27+,29-,37-/m1/s1
PDB

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0.0300n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403653
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-...)
Show SMILES CC[C@@H]1[C@H](CN([C@@H]1C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)OC1(C)CC1CCC=C)C(C)(C)C)Oc1nc2cc(OC)ccc2nc1C(F)(F)C=C
Show InChI InChI=1S/C38H52F2N4O7/c1-12-15-16-22-20-37(22,10)51-34(47)43-30(35(4,5)6)32(45)44-21-27(24(13-2)28(44)33(46)50-36(7,8)9)49-31-29(38(39,40)14-3)41-25-18-17-23(48-11)19-26(25)42-31/h12,14,17-19,22,24,27-28,30H,1,3,13,15-16,20-21H2,2,4-11H3,(H,43,47)/t22?,24-,27+,28+,30-,37?/m1/s1
PDB

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0.0300n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403661
PNG
((4aR,8S,11S,12S,13R,25aR)-8-tert-butyl-N-[(1R,2R)-...)
Show SMILES COc1ccc2nc3CCCCC[C@H]4C5CC(C5)C[C@@H]4OC(=O)N[C@H](C(=O)N4C[C@H](Oc3nc2c1)[C@@H](C)[C@H]4C(O)=O)C(C)(C)C
Show InChI InChI=1S/C34H46N4O7/c1-18-27-17-38(28(18)32(40)41)31(39)29(34(2,3)4)37-33(42)45-26-15-19-13-20(14-19)22(26)9-7-6-8-10-24-30(44-27)36-25-16-21(43-5)11-12-23(25)35-24/h11-12,16,18-20,22,26-29H,6-10,13-15,17H2,1-5H3,(H,37,42)(H,40,41)/t18-,19?,20?,22+,26+,27+,28+,29-/m1/s1
PDB

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0.0300n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403664
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-...)
Show SMILES CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(F)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(C)(C)C
Show InChI InChI=1S/C39H51F3N6O9S/c1-6-22-28-19-48(29(22)32(49)46-39(18-23(39)31(40)41)35(51)47-58(53,54)38(42)14-15-38)34(50)30(37(2,3)4)45-36(52)57-27-16-20(27)10-8-7-9-11-25-33(56-28)44-26-17-21(55-5)12-13-24(26)43-25/h12-13,17,20,22-23,27-31H,6-11,14-16,18-19H2,1-5H3,(H,45,52)(H,46,49)(H,47,51)/t20-,22-,23+,27-,28+,29+,30-,39-/m1/s1
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Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403665
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-1-...)
Show SMILES CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(Cl)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(C)(C)C
Show InChI InChI=1S/C39H51ClF2N6O9S/c1-6-22-28-19-48(29(22)32(49)46-39(18-23(39)31(41)42)35(51)47-58(53,54)38(40)14-15-38)34(50)30(37(2,3)4)45-36(52)57-27-16-20(27)10-8-7-9-11-25-33(56-28)44-26-17-21(55-5)12-13-24(26)43-25/h12-13,17,20,22-23,27-31H,6-11,14-16,18-19H2,1-5H3,(H,45,52)(H,46,49)(H,47,51)/t20-,22-,23+,27-,28+,29+,30-,39-/m1/s1
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Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403666
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-...)
Show SMILES COc1ccc2nc(c(O[C@H]3CN([C@@H]([C@@H]3C)C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)OC3(C)CC3CCC=C)C(C)(C)C)nc2c1)C(F)(F)C=C
Show InChI InChI=1S/C37H50F2N4O7/c1-12-14-15-22-19-36(22,10)50-33(46)42-29(34(4,5)6)31(44)43-20-26(21(3)27(43)32(45)49-35(7,8)9)48-30-28(37(38,39)13-2)40-24-17-16-23(47-11)18-25(24)41-30/h12-13,16-18,21-22,26-27,29H,1-2,14-15,19-20H2,3-11H3,(H,42,46)/t21-,22?,26+,27+,29-,36?/m1/s1
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Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403671
PNG
((1aS,2aR,6S,9S,10S,11R,23aR,23bS)-6-tert-butyl-N-[...)
Show SMILES C[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]3C[C@@H]3[C@H]1CCCCC(F)(F)c1nc3ccccc3nc1O2)C(C)(C)C
Show InChI InChI=1S/C41H52F4N6O8S/c1-20-28-19-51(29(20)33(52)49-40(18-24(40)32(42)43)36(54)50-60(56,57)39(5)14-15-39)35(53)31(38(2,3)4)48-37(55)59-27-17-21-16-23(21)22(27)10-8-9-13-41(44,45)30-34(58-28)47-26-12-7-6-11-25(26)46-30/h6-7,11-12,20-24,27-29,31-32H,8-10,13-19H2,1-5H3,(H,48,55)(H,49,52)(H,50,54)/t20-,21+,22-,23+,24+,27-,28+,29+,31-,40-/m1/s1
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Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403608
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-...)
Show SMILES COc1ccc2nc(Cl)c(O[C@H]3CN([C@@H]([C@@H]3C)C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)O[C@@H]3C[C@H]3CCCC=C)C(C)(C)C)nc2c1
Show InChI InChI=1S/C34H47ClN4O7/c1-10-11-12-13-20-16-24(20)45-32(42)38-27(33(3,4)5)30(40)39-18-25(19(2)26(39)31(41)46-34(6,7)8)44-29-28(35)36-22-15-14-21(43-9)17-23(22)37-29/h10,14-15,17,19-20,24-27H,1,11-13,16,18H2,2-9H3,(H,38,42)/t19-,20-,24-,25+,26+,27-/m1/s1
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Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403595
PNG
(Preparation of (3aR,7S,10S,11S,12R,24aR)-7-tert-bu...)
Show SMILES CC[C@@H]1[C@H](CN([C@@H]1C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)O[C@@H]1CCC[C@H]1CCCC=C)C(C)(C)C)Oc1nc2cc(OC)ccc2nc1Cl
Show InChI InChI=1S/C37H53ClN4O7/c1-10-12-13-15-22-16-14-17-27(22)48-35(45)41-30(36(3,4)5)33(43)42-21-28(24(11-2)29(42)34(44)49-37(6,7)8)47-32-31(38)39-25-19-18-23(46-9)20-26(25)40-32/h10,18-20,22,24,27-30H,1,11-17,21H2,2-9H3,(H,41,45)/t22-,24-,27-,28+,29+,30-/m1/s1
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Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403603
PNG
((1R,4S,4aR,8S,11S,12S,13R,25aR)-8-tert-butyl-N-[(1...)
Show SMILES CC[C@@H]1[C@H](CN([C@@H]1C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)O[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CCCC=C)C(C)(C)C)Oc1nc2cc(OC)ccc2nc1Cl
Show InChI InChI=1S/C39H55ClN4O7/c1-10-12-13-14-26-22-15-16-23(19-22)31(26)50-37(47)43-32(38(3,4)5)35(45)44-21-29(25(11-2)30(44)36(46)51-39(6,7)8)49-34-33(40)41-27-18-17-24(48-9)20-28(27)42-34/h10,17-18,20,22-23,25-26,29-32H,1,11-16,19,21H2,2-9H3,(H,43,47)/t22-,23+,25+,26-,29-,30-,31-,32+/m0/s1
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Gilead Pharmasset LLC

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Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403607
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-...)
Show SMILES CC[C@@H]1[C@H](CN([C@@H]1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Oc1nc2cc(OC)ccc2nc1C(F)(F)C=C
Show InChI InChI=1S/C28H37F2N3O6/c1-10-17-20(15-33(25(35)39-27(6,7)8)21(17)24(34)38-26(3,4)5)37-23-22(28(29,30)11-2)31-18-13-12-16(36-9)14-19(18)32-23/h11-14,17,20-21H,2,10,15H2,1,3-9H3/t17-,20+,21+/m1/s1
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Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403635
PNG
((1aS,5S,8S,9S,10R,22aS)-5-tert-butyl-N-[(1R,2R)-2-...)
Show SMILES COc1ccc2nc3CCCCC[C@H]4C[C@]4(C)OC(=O)N[C@H](C(=O)N4C[C@H](Oc3nc2c1)[C@@H](C)[C@H]4C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(C)(C)C
Show InChI InChI=1S/C40H54F2N6O9S/c1-21-28-20-48(29(21)32(49)46-40(19-24(40)31(41)42)35(51)47-58(53,54)38(5)15-16-38)34(50)30(37(2,3)4)45-36(52)57-39(6)18-22(39)11-9-8-10-12-26-33(56-28)44-27-17-23(55-7)13-14-25(27)43-26/h13-14,17,21-22,24,28-31H,8-12,15-16,18-20H2,1-7H3,(H,45,52)(H,46,49)(H,47,51)/t21-,22+,24+,28+,29+,30-,39+,40-/m1/s1
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Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403639
PNG
((1aS,2aR,6S,9S,10S,11R,23aR,23bS)-6-tert-butyl-N-[...)
Show SMILES COc1ccc2nc3CCCCC[C@@H]4[C@H]5C[C@H]5C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@H](Oc3nc2c1)[C@@H](C)[C@H]4C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(C)(C)C
Show InChI InChI=1S/C42H56F2N6O9S/c1-21-31-20-50(32(21)35(51)48-42(19-26(42)34(43)44)38(53)49-60(55,56)41(5)14-15-41)37(52)33(40(2,3)4)47-39(54)59-30-17-22-16-25(22)24(30)10-8-7-9-11-28-36(58-31)46-29-18-23(57-6)12-13-27(29)45-28/h12-13,18,21-22,24-26,30-34H,7-11,14-17,19-20H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)/t21-,22+,24-,25+,26+,30-,31+,32+,33-,42-/m1/s1
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Gilead Pharmasset LLC

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Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403649
PNG
((1aS,2aR,6S,9S,10 S,11R,23aR,23bS)-6-tert-butyl-N-...)
Show SMILES CC[C@@H]1[C@H](CN([C@@H]1C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]2C[C@@H]2[C@H]1CCC=C)C(C)(C)C)Oc1nc2cc(OC)ccc2nc1C(F)(F)C=C
Show InChI InChI=1S/C40H54F2N4O7/c1-11-14-15-25-26-18-22(26)19-29(25)52-37(49)45-33(38(4,5)6)35(47)46-21-30(24(12-2)31(46)36(48)53-39(7,8)9)51-34-32(40(41,42)13-3)43-27-17-16-23(50-10)20-28(27)44-34/h11,13,16-17,20,22,24-26,29-31,33H,1,3,12,14-15,18-19,21H2,2,4-10H3,(H,45,49)/t22-,24+,25+,26-,29+,30-,31-,33+/m0/s1
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Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403675
PNG
((1aS,2aR,6S,9S,10S,11R,23aR,23bS)-6-tert-butyl-N-[...)
Show SMILES C[C@@H]1[C@H](CN([C@@H]1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Oc1nc2cc(F)ccc2nc1Cl
Show InChI InChI=1S/C23H29ClFN3O5/c1-12-16(31-19-18(24)26-14-9-8-13(25)10-15(14)27-19)11-28(21(30)33-23(5,6)7)17(12)20(29)32-22(2,3)4/h8-10,12,16-17H,11H2,1-7H3/t12-,16+,17+/m1/s1
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Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403652
PNG
((1aS,2aR,6S,9S,10S,11R,23aR,23bS)-6-tert-butyl-N-[...)
Show SMILES COc1ccc2nc(c(O[C@H]3CN([C@@H]([C@@H]3C)C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCC=C)C(C)(C)C)nc2c1)C(F)(F)C=C
Show InChI InChI=1S/C39H52F2N4O7/c1-11-13-14-24-25-17-22(25)18-28(24)51-36(48)44-32(37(4,5)6)34(46)45-20-29(21(3)30(45)35(47)52-38(7,8)9)50-33-31(39(40,41)12-2)42-26-16-15-23(49-10)19-27(26)43-33/h11-12,15-16,19,21-22,24-25,28-30,32H,1-2,13-14,17-18,20H2,3-10H3,(H,44,48)/t21-,22+,24-,25+,28-,29+,30+,32-/m1/s1
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Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403656
PNG
((4aR,8S,11 S,12S,13R,25aR)-8-tert-butyl-N-[(1R,2R)...)
Show SMILES CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1CC1)C(=O)[C@@H](NC(=O)O[C@@H]1CCC=C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(C)(C)C
Show InChI InChI=1S/C42H56F2N6O9S/c1-6-26-32-22-50(33(26)36(51)48-42(21-27(42)35(43)44)39(53)49-60(55,56)25-17-18-25)38(52)34(41(2,3)4)47-40(54)59-31-15-11-10-13-23(31)12-8-7-9-14-29-37(58-32)46-30-20-24(57-5)16-19-28(30)45-29/h10,13,16,19-20,23,25-27,31-35H,6-9,11-12,14-15,17-18,21-22H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/t23-,26-,27+,31-,32+,33+,34-,42-/m1/s1
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Gilead Pharmasset LLC

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Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403657
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2S)-2-...)
Show SMILES CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1CC(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(C)(C)C
Show InChI InChI=1S/C41H56F2N6O9S/c1-7-25-30-21-49(32(25)34(50)47-41(20-23(41)18-31(42)43)37(52)48-59(54,55)40(5)15-16-40)36(51)33(39(2,3)4)46-38(53)58-29-17-22(29)11-9-8-10-12-27-35(57-30)45-28-19-24(56-6)13-14-26(28)44-27/h13-14,19,22-23,25,29-33H,7-12,15-18,20-21H2,1-6H3,(H,46,53)(H,47,50)(H,48,52)/t22-,23-,25-,29-,30+,32+,33-,41-/m1/s1
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Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403670
PNG
((1aS,2aR,6S,9S,10S,11R,23aR,23bS)-6-tert-butyl-N-[...)
Show SMILES COc1ccc2nc3c(O[C@H]4CN([C@@H]([C@@H]4C)C(=O)N[C@@]4(C[C@H]4C(F)F)C(=O)NS(=O)(=O)C4(C)CC4)C(=O)[C@@H](NC(=O)O[C@@H]4C[C@@H]5C[C@@H]5[C@H]4CCCCC3(F)F)C(C)(C)C)nc2c1
Show InChI InChI=1S/C42H54F4N6O9S/c1-20-29-19-52(30(20)34(53)50-41(18-25(41)33(43)44)37(55)51-62(57,58)40(5)13-14-40)36(54)32(39(2,3)4)49-38(56)61-28-16-21-15-24(21)23(28)9-7-8-12-42(45,46)31-35(60-29)48-27-17-22(59-6)10-11-26(27)47-31/h10-11,17,20-21,23-25,28-30,32-33H,7-9,12-16,18-19H2,1-6H3,(H,49,56)(H,50,53)(H,51,55)/t20-,21+,23-,24+,25+,28-,29+,30+,32-,41-/m1/s1
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0.0400n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403673
PNG
((1aR,5S,8S,9S,10R,19E,22aR)-5-tert-butyl-14-cyano-...)
Show SMILES CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CC\C=C\C(F)(F)C1Nc3ccc(cc3N=C1O2)C#N)C(C)(C)C
Show InChI InChI=1S/C40H49F4N7O8S/c1-6-22-27-19-51(28(22)32(52)49-39(17-23(39)31(41)42)35(54)50-60(56,57)38(5)13-14-38)34(53)30(37(2,3)4)48-36(55)59-26-16-21(26)9-7-8-12-40(43,44)29-33(58-27)47-25-15-20(18-45)10-11-24(25)46-29/h8,10-12,15,21-23,26-31,46H,6-7,9,13-14,16-17,19H2,1-5H3,(H,48,55)(H,49,52)(H,50,54)/b12-8+/t21-,22-,23+,26-,27+,28+,29?,30-,39-/m1/s1
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0.0400n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403650
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-1-...)
Show SMILES CCC[C@@H]1[C@H](CN([C@@H]1C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCC=C)C(C)(C)C)Oc1nc2cc(OC)ccc2nc1C(F)(F)C=C
Show InChI InChI=1S/C38H52F2N4O7/c1-11-14-16-22-19-27(22)50-35(47)43-31(36(4,5)6)33(45)44-21-28(24(15-12-2)29(44)34(46)51-37(7,8)9)49-32-30(38(39,40)13-3)41-25-18-17-23(48-10)20-26(25)42-32/h11,13,17-18,20,22,24,27-29,31H,1,3,12,14-16,19,21H2,2,4-10H3,(H,43,47)/t22-,24-,27-,28+,29+,31-/m1/s1
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0.0400n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403597
PNG
(Preparation of (1aR,5S,8S,9S,10R,22aR)-5-tert-buty...)
Show SMILES CC[C@@H]1[C@H](CN([C@@H]1C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)OC1(C)CC1CCCC=C)C(C)(C)C)Oc1nc2cc(OC)ccc2nc1Cl
Show InChI InChI=1S/C36H51ClN4O7/c1-11-13-14-15-21-19-36(21,9)48-33(44)40-28(34(3,4)5)31(42)41-20-26(23(12-2)27(41)32(43)47-35(6,7)8)46-30-29(37)38-24-17-16-22(45-10)18-25(24)39-30/h11,16-18,21,23,26-28H,1,12-15,19-20H2,2-10H3,(H,40,44)/t21?,23-,26+,27+,28-,36?/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403605
PNG
((1aR,5S,8S,9S,10R,22aR)-5-cyclopentyl-N-[(1R,2R)-1...)
Show SMILES CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C1CCCC1
Show InChI InChI=1S/C40H52F2N6O9S/c1-3-25-31-20-48(33(25)35(49)46-40(19-26(40)34(41)42)38(51)47-58(53,54)24-14-15-24)37(50)32(21-9-7-8-10-21)45-39(52)57-30-17-22(30)11-5-4-6-12-28-36(56-31)44-29-18-23(55-2)13-16-27(29)43-28/h13,16,18,21-22,24-26,30-34H,3-12,14-15,17,19-20H2,1-2H3,(H,45,52)(H,46,49)(H,47,51)/t22-,25-,26+,30-,31+,32+,33+,40-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403614
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2S)-1-...)
Show SMILES COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@H](Oc3nc2c1)[C@@H](C)[C@H]4C(=O)N[C@@]1(C[C@H]1CC(F)F)C(=O)NS(=O)(=O)C1CC1)C(C)(C)C
Show InChI InChI=1S/C39H52F2N6O9S/c1-20-29-19-47(31(20)33(48)45-39(18-22(39)16-30(40)41)36(50)46-57(52,53)24-12-13-24)35(49)32(38(2,3)4)44-37(51)56-28-15-21(28)9-7-6-8-10-26-34(55-29)43-27-17-23(54-5)11-14-25(27)42-26/h11,14,17,20-22,24,28-32H,6-10,12-13,15-16,18-19H2,1-5H3,(H,44,51)(H,45,48)(H,46,50)/t20-,21-,22-,28-,29+,31+,32-,39-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403615
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2S)-2-...)
Show SMILES COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@H](Oc3nc2c1)[C@@H](C)[C@H]4C(=O)N[C@@]1(C[C@H]1CC(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(C)(C)C
Show InChI InChI=1S/C40H54F2N6O9S/c1-21-29-20-48(31(21)33(49)46-40(19-23(40)17-30(41)42)36(51)47-58(53,54)39(5)14-15-39)35(50)32(38(2,3)4)45-37(52)57-28-16-22(28)10-8-7-9-11-26-34(56-29)44-27-18-24(55-6)12-13-25(27)43-26/h12-13,18,21-23,28-32H,7-11,14-17,19-20H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/t21-,22-,23-,28-,29+,31+,32-,40-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403616
PNG
((1R,4S,4aR,8S,11S,12S,13R,25aR)-8-tert-butyl-N-[(1...)
Show SMILES COC(=O)[C@@H]1[C@H](C)[C@H](CN1C(=O)[C@@H](NC(=O)O[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CCCC=C)C(C)(C)C)Oc1nc2cc(OC)ccc2nc1C=C
Show InChI InChI=1S/C37H50N4O7/c1-9-11-12-13-25-22-14-15-23(18-22)31(25)48-36(44)40-32(37(4,5)6)34(42)41-20-29(21(3)30(41)35(43)46-8)47-33-26(10-2)38-27-17-16-24(45-7)19-28(27)39-33/h9-10,16-17,19,21-23,25,29-32H,1-2,11-15,18,20H2,3-8H3,(H,40,44)/t21-,22+,23-,25+,29+,30+,31+,32-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3-4A protease


(Hepatitis C virus)
BDBM123407
PNG
(US8741926, 91)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)NCCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C
Show InChI InChI=1/C37H46N6O7S2/c1-21(2)28-20-51-34(40-28)27-17-31(26-13-14-30(49-4)22(3)32(26)39-27)50-24-16-29-33(44)41-37(35(45)42-52(47,48)25-11-12-25)18-23(37)10-8-6-5-7-9-15-38-36(46)43(29)19-24/h8,10,13-14,17,20-21,23-25,29H,5-7,9,11-12,15-16,18-19H2,1-4H3,(H,38,46)(H,41,44)(H,42,45)/b10-8-/t23-,24-,29+,37-/s2
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0.0500 -59.8n/an/an/an/an/a7.530



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...


US Patent US8741926 (2014)


BindingDB Entry DOI: 10.7270/Q2Z31XBC
More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403658
PNG
((4aR,8S,11 S,12S,13R,25aS)-8-tert-butyl-N-[(1R,2R)...)
Show SMILES COc1ccc2nc3c(O[C@H]4CN([C@@H]([C@@H]4C)C(=O)N[C@@]4(C[C@H]4C(F)F)C(=O)NS(=O)(=O)C4CC4)C(=O)[C@@H](NC(=O)O[C@@H]4CCC=C[C@H]4CCCCC3(F)F)C(C)(C)C)nc2c1
Show InChI InChI=1S/C41H52F4N6O9S/c1-21-29-20-51(30(21)34(52)49-40(19-25(40)33(42)43)37(54)50-61(56,57)24-14-15-24)36(53)32(39(2,3)4)48-38(55)60-28-12-7-6-10-22(28)11-8-9-17-41(44,45)31-35(59-29)47-27-18-23(58-5)13-16-26(27)46-31/h6,10,13,16,18,21-22,24-25,28-30,32-33H,7-9,11-12,14-15,17,19-20H2,1-5H3,(H,48,55)(H,49,52)(H,50,54)/t21-,22+,25+,28-,29+,30+,32-,40-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403660
PNG
((1aS,2aR,6S,9S,10S,11R,23aR,23bS)-6-tert-butyl-N-[...)
Show SMILES CC[C@@H]1[C@H](CN([C@@H]1C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]2C[C@@H]2[C@H]1CCCC=C)C(C)(C)C)Oc1nc2cc(OC)ccc2nc1Cl
Show InChI InChI=1S/C38H53ClN4O7/c1-10-12-13-14-24-25-17-21(25)18-28(24)49-36(46)42-31(37(3,4)5)34(44)43-20-29(23(11-2)30(43)35(45)50-38(6,7)8)48-33-32(39)40-26-16-15-22(47-9)19-27(26)41-33/h10,15-16,19,21,23-25,28-31H,1,11-14,17-18,20H2,2-9H3,(H,42,46)/t21-,23+,24+,25-,28+,29-,30-,31+/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403662
PNG
((4aS,8S,11S,12S,13R,25aS)-8-tert-butyl-N-[(1R,2R)-...)
Show SMILES COc1ccc2nc3CCCCC[C@H]4C5CC(C5)C[C@@H]4OC(=O)N[C@H](C(=O)N4C[C@H](Oc3nc2c1)[C@@H](C)[C@H]4C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1CC1)C(C)(C)C
Show InChI InChI=1S/C42H56F2N6O9S/c1-21-32-20-50(33(21)36(51)48-42(19-27(42)35(43)44)39(53)49-60(55,56)25-12-13-25)38(52)34(41(2,3)4)47-40(54)59-31-17-22-15-23(16-22)26(31)9-7-6-8-10-29-37(58-32)46-30-18-24(57-5)11-14-28(30)45-29/h11,14,18,21-23,25-27,31-35H,6-10,12-13,15-17,19-20H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/t21-,22?,23?,26+,27+,31+,32+,33+,34-,42-/m1/s1
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Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403674
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-14-(difluorom...)
Show SMILES CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC(F)(F)c1nc3ccc(OC(F)F)cc3nc1O2)C(C)(C)C
Show InChI InChI=1S/C40H50F6N6O9S/c1-6-21-26-18-52(27(21)31(53)50-39(17-22(39)30(41)42)34(55)51-62(57,58)38(5)13-14-38)33(54)29(37(2,3)4)49-36(56)61-25-15-19(25)9-7-8-12-40(45,46)28-32(60-26)48-24-16-20(59-35(43)44)10-11-23(24)47-28/h10-11,16,19,21-22,25-27,29-30,35H,6-9,12-15,17-18H2,1-5H3,(H,49,56)(H,50,53)(H,51,55)/t19-,21-,22+,25-,26+,27+,29-,39-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3/4A protein


(Hepatitis C virus)
BDBM123410
PNG
(US8741926, 82 | US8754106, 82 | US8754106, 91)
Show SMILES COc1ccc2c(O[C@H]3C[C@@H]4[C@@H](C3)C(=O)N[C@@]3(C[C@H]3\C=C/CCCCCNC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C
Show InChI InChI=1/C38H47N5O7S2/c1-21(2)30-20-51-36(41-30)29-18-32(26-13-14-31(49-4)22(3)33(26)40-29)50-24-16-27-28(17-24)35(45)42-38(37(46)43-52(47,48)25-11-12-25)19-23(38)10-8-6-5-7-9-15-39-34(27)44/h8,10,13-14,18,20-21,23-25,27-28H,5-7,9,11-12,15-17,19H2,1-4H3,(H,39,44)(H,42,45)(H,43,46)/b10-8-/t23-,24+,27-,28-,38-/s2
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0.0500n/an/an/an/an/an/an/an/a



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...


US Patent US8754106 (2014)


BindingDB Entry DOI: 10.7270/Q2V40SWX
More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403619
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-...)
Show SMILES CCC[C@@H]1[C@H](CN([C@@H]1C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCC=C)C(C)(C)C)Oc1nc2cc(OC)ccc2nc1Cl
Show InChI InChI=1S/C36H51ClN4O7/c1-10-12-13-15-21-18-26(21)47-34(44)40-29(35(3,4)5)32(42)41-20-27(23(14-11-2)28(41)33(43)48-36(6,7)8)46-31-30(37)38-24-17-16-22(45-9)19-25(24)39-31/h10,16-17,19,21,23,26-29H,1,11-15,18,20H2,2-9H3,(H,40,44)/t21-,23-,26-,27+,28+,29-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM103838
PNG
(MK-5172)
Show SMILES COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4CC(C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4CC4)Oc3nc2c1)C(C)(C)C
Show InChI InChI=1/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24?,29+,30-,31-,38-/s2
PDB
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Similars

Article
PubMed
0.0600n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
NS3/4A protease was preincubated with increasing concentration of drugs in protease reaction buffer for 1 hour. Inhibition assays were performed in ...


ACS Chem Biol 8: 1469-78 (2013)


Article DOI: 10.1021/cb400100g
BindingDB Entry DOI: 10.7270/Q2FQ9V7S
More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403679
PNG
((1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-...)
Show SMILES CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC(F)c1nc3ccc(OC)cc3nc1O2)C(C)(C)C
Show InChI InChI=1S/C40H53F3N6O9S/c1-7-22-28-19-49(30(22)33(50)47-40(18-23(40)32(42)43)36(52)48-59(54,55)39(5)14-15-39)35(51)31(38(2,3)4)46-37(53)58-27-16-20(27)10-8-9-11-24(41)29-34(57-28)45-26-17-21(56-6)12-13-25(26)44-29/h12-13,17,20,22-24,27-28,30-32H,7-11,14-16,18-19H2,1-6H3,(H,46,53)(H,47,50)(H,48,52)/t20-,22-,23+,24?,27-,28+,30+,31-,40-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403651
PNG
((1aS,2aR,6S,9S,10S,11R,23aR,23bS)-6-tert-butyl-N-[...)
Show SMILES CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]3C[C@@H]3[C@H]1CCCCC(F)(F)c1nc3ccc(OC)cc3nc1O2)C(C)(C)C
Show InChI InChI=1S/C43H56F4N6O9S/c1-7-23-30-20-53(31(23)35(54)51-42(19-26(42)34(44)45)38(56)52-63(58,59)41(5)14-15-41)37(55)33(40(2,3)4)50-39(57)62-29-17-21-16-25(21)24(29)10-8-9-13-43(46,47)32-36(61-30)49-28-18-22(60-6)11-12-27(28)48-32/h11-12,18,21,23-26,29-31,33-34H,7-10,13-17,19-20H2,1-6H3,(H,50,57)(H,51,54)(H,52,56)/t21-,23+,24+,25-,26-,29+,30-,31-,33+,42+/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403668
PNG
((1aS,2aR,6S,9S,10S,11R,23aR,23bS)-6-tert-butyl-15-...)
Show SMILES C[C@@H]1[C@H](CN([C@@H]1C(=O)OC(C)(C)C)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]2C[C@@H]2[C@H]1CCCC=C)C(C)(C)C)Oc1nc2cc(Cl)ccc2nc1Cl
Show InChI InChI=1S/C36H48Cl2N4O6/c1-9-10-11-12-22-23-15-20(23)16-26(22)47-34(45)41-29(35(3,4)5)32(43)42-18-27(19(2)28(42)33(44)48-36(6,7)8)46-31-30(38)39-24-14-13-21(37)17-25(24)40-31/h9,13-14,17,19-20,22-23,26-29H,1,10-12,15-16,18H2,2-8H3,(H,41,45)/t19-,20+,22-,23+,26-,27+,28+,29-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
NS3 serine protease (NS3)


(Hepatitis C Virus (Virus))
BDBM403633
PNG
(US10335409, Example 43)
Show SMILES CC[C@]1(C[C@H]1CCCC=C)OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)[C@@H](C)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C36H51ClN4O7/c1-11-13-14-15-22-19-36(22,12-2)48-33(44)40-28(34(4,5)6)31(42)41-20-26(21(3)27(41)32(43)47-35(7,8)9)46-30-29(37)38-24-17-16-23(45-10)18-25(24)39-30/h11,16-18,21-22,26-28H,1,12-15,19-20H2,2-10H3,(H,40,44)/t21-,22-,26+,27+,28-,36-/m1/s1
PDB

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PC cid
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UniChem
US Patent
0.0600n/an/an/an/an/an/an/an/a



Gilead Pharmasset LLC

US Patent


Assay Description
Purified NS3 protease domain (amino acids 1-181) of the genotype 1b and 3a virus were generated as above. The internally quenched fluorogenic depsipe...


US Patent US10335409 (2019)

More data for this
Ligand-Target Pair
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