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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 5727   
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 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 |r,c:22|
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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PC sid
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Article
PubMed
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...


Biochemistry 48: 11592-602 (2009)


Article DOI: 10.1021/bi9016928
BindingDB Entry DOI: 10.7270/Q2F47MR0
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 |r|
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...


Biochemistry 48: 11592-602 (2009)


Article DOI: 10.1021/bi9016928
BindingDB Entry DOI: 10.7270/Q2F47MR0
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 |r|
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...


Biochemistry 48: 11592-602 (2009)


Article DOI: 10.1021/bi9016928
BindingDB Entry DOI: 10.7270/Q2F47MR0
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 |r|
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...


Biochemistry 48: 11592-602 (2009)


Article DOI: 10.1021/bi9016928
BindingDB Entry DOI: 10.7270/Q2F47MR0
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 |r|
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...


Biochemistry 48: 11592-602 (2009)


Article DOI: 10.1021/bi9016928
BindingDB Entry DOI: 10.7270/Q2F47MR0
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 |r|
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...


Biochemistry 48: 11592-602 (2009)


Article DOI: 10.1021/bi9016928
BindingDB Entry DOI: 10.7270/Q2F47MR0
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 |r|
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...


Biochemistry 48: 11592-602 (2009)


Article DOI: 10.1021/bi9016928
BindingDB Entry DOI: 10.7270/Q2F47MR0
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 |r|
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...


Biochemistry 48: 11592-602 (2009)


Article DOI: 10.1021/bi9016928
BindingDB Entry DOI: 10.7270/Q2F47MR0
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 |r|
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...


Biochemistry 48: 11592-602 (2009)


Article DOI: 10.1021/bi9016928
BindingDB Entry DOI: 10.7270/Q2F47MR0
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 |r|
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...


Biochemistry 48: 11592-602 (2009)


Article DOI: 10.1021/bi9016928
BindingDB Entry DOI: 10.7270/Q2F47MR0
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 |r|
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...


Biochemistry 48: 11592-602 (2009)


Article DOI: 10.1021/bi9016928
BindingDB Entry DOI: 10.7270/Q2F47MR0
More data for this
Ligand-Target Pair