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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with Target = 'NS3 Protein'   
Target
(Institution)
LigandTarget
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 Protein


(Hepatitis C virus)
BDBM92629
PNG
((3S)-3-{[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl...)
Show SMILES CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F
Show InChI InChI=1S/C19H22ClFN2O2/c1-3-16(23-12(2)11-17(22)24)14-9-10-15(20)19(18(14)21)25-13-7-5-4-6-8-13/h4-10,12,16,23H,3,11H2,1-2H3,(H2,22,24)/t12-,16+/m0/s1
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n/an/a 100 62n/an/an/an/a25



Astex Pharmaceuticals



Assay Description
The protease activity of the full-length NS3-NS4a and the protease domain were measured using a FRET-based assay using a peptide substrate derived fr...


Citation and Details
More data for this
Ligand-Target Pair
NS3 Protein


(Hepatitis C virus)
BDBM92628
PNG
((1R)-1-(2,4-difluoro-3-phenoxyphenyl)propan-1-amin...)
Show SMILES CC[C@@H](N)c1ccc(Cl)c(Oc2ccccc2)c1F
Show InChI InChI=1S/C15H15ClFNO/c1-2-13(18)11-8-9-12(16)15(14(11)17)19-10-6-4-3-5-7-10/h3-9,13H,2,18H2,1H3/t13-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/a25



Astex Pharmaceuticals



Assay Description
The protease activity of the full-length NS3-NS4a and the protease domain were measured using a FRET-based assay using a peptide substrate derived fr...


Citation and Details
More data for this
Ligand-Target Pair
NS3 Protein


(Hepatitis C virus)
BDBM92627
PNG
((2,4-difluoro-3-phenoxyphenyl)methanamine, 3)
Show SMILES NCc1ccc(F)c(Oc2ccccc2)c1F
Show InChI InChI=1S/C13H11F2NO/c14-11-7-6-9(8-16)12(15)13(11)17-10-4-2-1-3-5-10/h1-7H,8,16H2
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n/an/a 2.00E+4 2.90E+4n/an/an/an/a25



Astex Pharmaceuticals



Assay Description
The protease activity of the full-length NS3-NS4a and the protease domain were measured using a FRET-based assay using a peptide substrate derived fr...


Citation and Details
More data for this
Ligand-Target Pair
NS3 Protein


(Hepatitis C virus)
BDBM50271275
PNG
(1H-Indazol-7-amine | 1H-indazol-7-amine, 1 | CHEMB...)
Show SMILES Nc1cccc2cn[nH]c12
Show InChI InChI=1S/C7H7N3/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,8H2,(H,9,10)
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n/an/a>5.00E+6n/an/an/an/an/a25



Astex Pharmaceuticals



Assay Description
The protease activity of the full-length NS3-NS4a and the protease domain were measured using a FRET-based assay using a peptide substrate derived fr...


Citation and Details
More data for this
Ligand-Target Pair
NS3 protein


(Hepatitis C virus)
BDBM50142916
PNG
((1S,4R,6S,14S,18R)-14-Cyclopentyloxycarbonylamino-...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(O)=O)NC(=O)OC3CCCC3)cc(nc2c1)-c1csc(NC(C)C)n1
Show InChI InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Analysis of the inhibition activation of flNS3 by the inhibitors was performed with the standard assay, allowing the inhibitor to preincubate with NS...


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More data for this
Ligand-Target Pair
NS3 protein


(Hepatitis C virus)
BDBM92899
PNG
(NS3 Protease Inhibitor, 10)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@]3(CC3C=C)C(=O)NS(=O)(=O)c3ccccc3)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C43H49N5O9S/c1-8-28-24-43(28,40(51)47-58(53,54)31-17-13-10-14-18-31)46-38(49)35-22-30(25-48(35)39(50)37(26(2)3)45-41(52)57-42(4,5)6)56-36-23-33(27-15-11-9-12-16-27)44-34-21-29(55-7)19-20-32(34)36/h8-21,23,26,28,30,35,37H,1,22,24-25H2,2-7H3,(H,45,52)(H,46,49)(H,47,51)/t28?,30-,35+,37+,43-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Analysis of the inhibition activation of flNS3 by the inhibitors was performed with the standard assay, allowing the inhibitor to preincubate with NS...


Citation and Details
More data for this
Ligand-Target Pair
NS3 protein


(Hepatitis C virus)
BDBM92898
PNG
(NS3 Protease Inhibitor, 9)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@]3(CC3C=C)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C37H44N4O8/c1-8-23-19-37(23,34(44)45)40-32(42)29-17-25(20-41(29)33(43)31(21(2)3)39-35(46)49-36(4,5)6)48-30-18-27(22-12-10-9-11-13-22)38-28-16-24(47-7)14-15-26(28)30/h8-16,18,21,23,25,29,31H,1,17,19-20H2,2-7H3,(H,39,46)(H,40,42)(H,44,45)/t23?,25-,29+,31+,37-/m1/s1
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15n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Analysis of the inhibition activation of flNS3 by the inhibitors was performed with the standard assay, allowing the inhibitor to preincubate with NS...


Citation and Details
More data for this
Ligand-Target Pair
NS3 protein


(Hepatitis C virus)
BDBM92893
PNG
(NS3 Protease Inhibitor, 4)
Show SMILES OC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)CCC(O)=O)C1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C29H46N4O10S/c34-22(12-14-24(37)38)33-25(18-9-5-2-6-10-18)28(41)30-19(11-13-23(35)36)26(39)31-20(15-17-7-3-1-4-8-17)27(40)32-21(16-44)29(42)43/h17-21,25,44H,1-16H2,(H,30,41)(H,31,39)(H,32,40)(H,33,34)(H,35,36)(H,37,38)(H,42,43)/t19-,20-,21-,25-/m0/s1
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150n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Analysis of the inhibition activation of flNS3 by the inhibitors was performed with the standard assay, allowing the inhibitor to preincubate with NS...


Citation and Details
More data for this
Ligand-Target Pair
NS3 protein


(Hepatitis C virus)
BDBM92897
PNG
(NS3 Protease Inhibitor, 8)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)Oc1cc(nc2cc(OC)ccc12)-c1ccccc1)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C42H51N5O9S/c1-8-15-32(38(48)46-57(52,53)30-18-13-10-14-19-30)44-39(49)35-23-29(25-47(35)40(50)37(26(2)3)45-41(51)56-42(4,5)6)55-36-24-33(27-16-11-9-12-17-27)43-34-22-28(54-7)20-21-31(34)36/h9-14,16-22,24,26,29,32,35,37H,8,15,23,25H2,1-7H3,(H,44,49)(H,45,51)(H,46,48)/t29-,32+,35+,37+/m1/s1
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170n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Analysis of the inhibition activation of flNS3 by the inhibitors was performed with the standard assay, allowing the inhibitor to preincubate with NS...


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More data for this
Ligand-Target Pair
NS3 protein


(Hepatitis C virus)
BDBM92891
PNG
(NS3 Protease Inhibitor, 2)
Show SMILES OC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)CCC(O)=O)C1CCCCC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C33H42N4O10S/c38-26(13-15-28(41)42)37-29(21-7-2-1-3-8-21)32(45)34-23(12-14-27(39)40)30(43)35-24(31(44)36-25(18-48)33(46)47)17-19-10-11-20-6-4-5-9-22(20)16-19/h4-6,9-11,16,21,23-25,29,48H,1-3,7-8,12-15,17-18H2,(H,34,45)(H,35,43)(H,36,44)(H,37,38)(H,39,40)(H,41,42)(H,46,47)/t23-,24-,25-,29-/m0/s1
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180n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Analysis of the inhibition activation of flNS3 by the inhibitors was performed with the standard assay, allowing the inhibitor to preincubate with NS...


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More data for this
Ligand-Target Pair
NS3 protein


(Hepatitis C virus)
BDBM92896
PNG
(NS3 Protease Inhibitor, 7)
Show SMILES COc1ccc2c(Oc3ccc(cc3)[C@H](NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@]3(CC3C=C)C(=O)NS(=O)(=O)c3ccccc3)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C46H49N5O9S/c1-8-31-27-46(31,43(54)51-61(56,57)34-17-13-10-14-18-34)50-42(53)40(48-41(52)39(28(2)3)49-44(55)60-45(4,5)6)30-19-21-32(22-20-30)59-38-26-36(29-15-11-9-12-16-29)47-37-25-33(58-7)23-24-35(37)38/h8-26,28,31,39-40H,1,27H2,2-7H3,(H,48,52)(H,49,55)(H,50,53)(H,51,54)/t31?,39?,40-,46+/m0/s1
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290n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Analysis of the inhibition activation of flNS3 by the inhibitors was performed with the standard assay, allowing the inhibitor to preincubate with NS...


Citation and Details
More data for this
Ligand-Target Pair
NS3 protein


(Hepatitis C virus)
BDBM92890
PNG
(NS3 Protease Inhibitor, 1)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H](NC(=O)CCC(O)=O)C1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C30H50N4O8S/c1-3-18(2)25(34-29(40)26(20-12-8-5-9-13-20)33-23(35)14-15-24(36)37)28(39)31-21(16-19-10-6-4-7-11-19)27(38)32-22(17-43)30(41)42/h18-22,25-26,43H,3-17H2,1-2H3,(H,31,39)(H,32,38)(H,33,35)(H,34,40)(H,36,37)(H,41,42)/t18?,21-,22-,25-,26-/m0/s1
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330n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Analysis of the inhibition activation of flNS3 by the inhibitors was performed with the standard assay, allowing the inhibitor to preincubate with NS...


Citation and Details
More data for this
Ligand-Target Pair
NS3 protein


(Hepatitis C virus)
BDBM92894
PNG
(NS3 Protease Inhibitor, 5)
Show SMILES CC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C31H40N4O8S/c1-18(36)32-27(21-8-3-2-4-9-21)30(41)33-23(13-14-26(37)38)28(39)34-24(29(40)35-25(17-44)31(42)43)16-19-11-12-20-7-5-6-10-22(20)15-19/h5-7,10-12,15,21,23-25,27,44H,2-4,8-9,13-14,16-17H2,1H3,(H,32,36)(H,33,41)(H,34,39)(H,35,40)(H,37,38)(H,42,43)/t23-,24-,25-,27-/m0/s1
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500n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Analysis of the inhibition activation of flNS3 by the inhibitors was performed with the standard assay, allowing the inhibitor to preincubate with NS...


Citation and Details
More data for this
Ligand-Target Pair
NS3 protein


(Hepatitis C virus)
BDBM92892
PNG
(NS3 Protease Inhibitor, 3)
Show SMILES OC(=O)CC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)CCC(O)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C32H38N4O12S/c37-23(13-16-26(42)43)36-28(27(18-7-3-1-4-8-18)19-9-5-2-6-10-19)31(46)34-21(12-15-25(40)41)29(44)33-20(11-14-24(38)39)30(45)35-22(17-49)32(47)48/h1-10,20-22,27-28,49H,11-17H2,(H,33,44)(H,34,46)(H,35,45)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,47,48)/t20-,21-,22-,28-/m0/s1
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520n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Analysis of the inhibition activation of flNS3 by the inhibitors was performed with the standard assay, allowing the inhibitor to preincubate with NS...


Citation and Details
More data for this
Ligand-Target Pair
NS3 protein


(Hepatitis C virus)
BDBM92895
PNG
(NS3 Protease Inhibitor, 6)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NC3(CC3)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C35H42N4O8/c1-20(2)29(37-33(44)47-34(3,4)5)31(41)39-19-23(17-27(39)30(40)38-35(14-15-35)32(42)43)46-28-18-25(21-10-8-7-9-11-21)36-26-16-22(45-6)12-13-24(26)28/h7-13,16,18,20,23,27,29H,14-15,17,19H2,1-6H3,(H,37,44)(H,38,40)(H,42,43)/t23-,27+,29+/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Analysis of the inhibition activation of flNS3 by the inhibitors was performed with the standard assay, allowing the inhibitor to preincubate with NS...


Citation and Details
More data for this
Ligand-Target Pair
NS3 Protein


(Hepatitis C virus)
BDBM92630
PNG
((3S)-N-(2-aminoethyl)-3-{[(1R)-1-(4-chloro-2-fluor...)
Show SMILES CC[C@@H](N[C@@H](C)CC(=O)NCCN)c1ccc(Cl)c(Oc2ccccc2)c1F
Show InChI InChI=1S/C21H27ClFN3O2/c1-3-18(26-14(2)13-19(27)25-12-11-24)16-9-10-17(22)21(20(16)23)28-15-7-5-4-6-8-15/h4-10,14,18,26H,3,11-13,24H2,1-2H3,(H,25,27)/t14-,18+/m0/s1
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n/an/an/a 22n/an/an/an/a25



Astex Pharmaceuticals



Assay Description
The protease activity of the full-length NS3-NS4a and the protease domain were measured using a FRET-based assay using a peptide substrate derived fr...


Citation and Details
More data for this
Ligand-Target Pair
NS3 Protein


(Hepatitis C virus)
BDBM92631
PNG
((3R)-3-{[(1S)-1-(4-chloro-2-fluoro-3-phenoxyphenyl...)
Show SMILES CC[C@H](N[C@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F
Show InChI InChI=1S/C19H22ClFN2O2/c1-3-16(23-12(2)11-17(22)24)14-9-10-15(20)19(18(14)21)25-13-7-5-4-6-8-13/h4-10,12,16,23H,3,11H2,1-2H3,(H2,22,24)/t12-,16+/m1/s1
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n/an/an/a 2.40E+4n/an/an/an/a25



Astex Pharmaceuticals



Assay Description
The protease activity of the full-length NS3-NS4a and the protease domain were measured using a FRET-based assay using a peptide substrate derived fr...


Citation and Details
More data for this
Ligand-Target Pair