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12 similar compounds to monomer 50131393

Compile data set for download or QSAR
Wt: 646.7
BDBM92895		Wt: 672.7
BDBM92898		Wt: 811.9
BDBM92899		Wt: 571.6
BDBM124108		Wt: 585.6
BDBM124111
Wt: 698.7
BDBM50131397		Wt: 580.6
BDBM50131392		Wt: 584.6
BDBM50137960		Wt: 723.8
BDBM50137962		Wt: 697.8
BDBM50137965
Wt: 723.8
BDBM50158847		Wt: 686.7
BDBM50157704

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 92895,92898,92899,124108,124111,50131397,50131392,50137960,50137962,50137965,50158847,50157704   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
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...

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
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
NS3/4A protein


(Hepatitis C virus)		BDBM124111
PNG
(US8754105, 24)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)OCCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C33H35N3O7/c1-41-23-13-14-25-27(16-23)34-26(21-10-6-5-7-11-21)18-29(25)43-24-17-28-30(37)35-33(31(38)39)19-22(33)12-8-3-2-4-9-15-42-32(40)36(28)20-24/h5-8,10-14,16,18,22,24,28H,2-4,9,15,17,19-20H2,1H3,(H,35,37)(H,38,39)/b12-8-/t22-,24-,28+,33-/m1/s1
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 40 -10.3n/an/an/an/an/a7.530



Medivir AB; Janssen R&D Ireland

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 US8754105 (2014)


BindingDB Entry DOI: 10.7270/Q2QC0250
More data for this
Ligand-Target Pair
NS3/4A protein


(Hepatitis C virus)		BDBM124108
PNG
(US8754105, 22)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)OCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C32H33N3O7/c1-40-22-12-13-24-26(15-22)33-25(20-9-5-4-6-10-20)17-28(24)42-23-16-27-29(36)34-32(30(37)38)18-21(32)11-7-2-3-8-14-41-31(39)35(27)19-23/h4-7,9-13,15,17,21,23,27H,2-3,8,14,16,18-19H2,1H3,(H,34,36)(H,37,38)/b11-7-/t21-,23-,27+,32-/m1/s1
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US Patent
 1.07E+3 -8.28n/an/an/an/an/a7.530



Medivir AB; Janssen R&D Ireland

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 US8754105 (2014)


BindingDB Entry DOI: 10.7270/Q2QC0250
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...

Biochemistry 48: 11592-602 (2009)


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


(Homo sapiens (Human))		BDBM50137962
PNG
((1R,2S)-1-((3R,5S)-1-((S)-2-((S)-2-acetamido-2-cyc...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(O)=O)Oc1cc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C41H49N5O7/c1-5-28-22-41(28,40(51)52)45-37(48)33-20-29(53-34-21-32(26-14-8-6-9-15-26)43-31-19-13-12-18-30(31)34)23-46(33)39(50)35(24(2)3)44-38(49)36(42-25(4)47)27-16-10-7-11-17-27/h5-6,8-9,12-15,18-19,21,24,27-29,33,35-36H,1,7,10-11,16-17,20,22-23H2,2-4H3,(H,42,47)(H,44,49)(H,45,48)(H,51,52)/t28-,29-,33+,35+,36+,41-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human leucocyte elastase

J Med Chem 47: 6584-94 (2004)


Article DOI: 10.1021/jm0494523
BindingDB Entry DOI: 10.7270/Q21C1WCS
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))		BDBM50157704
PNG
((1R,2S)-1-((3R,5S)-1-((S)-2-(tert-butoxycarbonyl)-...)
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)C(=O)N[C@@]3(C[C@H]3C=C)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C38H46N4O8/c1-9-23-20-38(23,34(45)46)41-32(43)29-18-25(21-42(29)33(44)31(36(2,3)4)40-35(47)50-37(5,6)7)49-30-19-27(22-13-11-10-12-14-22)39-28-17-24(48-8)15-16-26(28)30/h9-17,19,23,25,29,31H,1,18,20-21H2,2-8H3,(H,40,47)(H,41,43)(H,45,46)/t23-,25-,29+,31-,38-/m1/s1
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n/an/a>7.50E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human leucocyte elastase

J Med Chem 47: 6584-94 (2004)


Article DOI: 10.1021/jm0494523
BindingDB Entry DOI: 10.7270/Q21C1WCS
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))		BDBM50137962
PNG
((1R,2S)-1-((3R,5S)-1-((S)-2-((S)-2-acetamido-2-cyc...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(O)=O)Oc1cc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C41H49N5O7/c1-5-28-22-41(28,40(51)52)45-37(48)33-20-29(53-34-21-32(26-14-8-6-9-15-26)43-31-19-13-12-18-30(31)34)23-46(33)39(50)35(24(2)3)44-38(49)36(42-25(4)47)27-16-10-7-11-17-27/h5-6,8-9,12-15,18-19,21,24,27-29,33,35-36H,1,7,10-11,16-17,20,22-23H2,2-4H3,(H,42,47)(H,44,49)(H,45,48)(H,51,52)/t28-,29-,33+,35+,36+,41-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B

J Med Chem 47: 6584-94 (2004)


Article DOI: 10.1021/jm0494523
BindingDB Entry DOI: 10.7270/Q21C1WCS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)		BDBM50158847
PNG
((R)-1-{[(2S,4R)-1-[(S)-2-((S)-2-Acetylamino-2-cycl...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@@H]1C=C)C(O)=O)Oc1cc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C41H49N5O7/c1-5-28-22-41(28,40(51)52)45-37(48)33-20-29(53-34-21-32(26-14-8-6-9-15-26)43-31-19-13-12-18-30(31)34)23-46(33)39(50)35(24(2)3)44-38(49)36(42-25(4)47)27-16-10-7-11-17-27/h5-6,8-9,12-15,18-19,21,24,27-29,33,35-36H,1,7,10-11,16-17,20,22-23H2,2-4H3,(H,42,47)(H,44,49)(H,45,48)(H,51,52)/t28-,29+,33-,35-,36-,41+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3 protease

J Med Chem 48: 1-20 (2005)


Article DOI: 10.1021/jm0400101
BindingDB Entry DOI: 10.7270/Q2XP75Q1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)		BDBM50131392
PNG
((R)-1-{[(R)-1-((S)-2-tert-Butoxycarbonylamino-3,3-...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](CC1C(=O)N[C@@]1(CC1C=C)C(O)=O)Oc1ccnc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H40N4O7/c1-8-18-16-31(18,27(38)39)34-25(36)22-15-19(41-23-13-14-32-21-12-10-9-11-20(21)23)17-35(22)26(37)24(29(2,3)4)33-28(40)42-30(5,6)7/h8-14,18-19,22,24H,1,15-17H2,2-7H3,(H,33,40)(H,34,36)(H,38,39)/t18?,19-,22?,24-,31-/m1/s1
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n/an/a<500n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against hepatitis C virus (HCV) NS3 protease

Bioorg Med Chem Lett 13: 2745-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00536-5
BindingDB Entry DOI: 10.7270/Q2DZ07Q9
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)		BDBM50131397
PNG
(2-{[(R)-1-((S)-2-tert-Butoxycarbonylamino-3,3-dime...)
Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC(CC(F)F)C(O)=O)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C36H44F2N4O8/c1-35(2,3)30(41-34(47)50-36(4,5)6)32(44)42-19-22(16-27(42)31(43)40-26(33(45)46)18-29(37)38)49-28-17-24(20-11-9-8-10-12-20)39-25-15-21(48-7)13-14-23(25)28/h8-15,17,22,26-27,29-30H,16,18-19H2,1-7H3,(H,40,43)(H,41,47)(H,45,46)/t22-,26?,27?,30-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against hepatitis C virus (HCV) NS3 protease

Bioorg Med Chem Lett 13: 2745-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00536-5
BindingDB Entry DOI: 10.7270/Q2DZ07Q9
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)		BDBM50131392
PNG
((R)-1-{[(R)-1-((S)-2-tert-Butoxycarbonylamino-3,3-...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H](CC1C(=O)N[C@@]1(CC1C=C)C(O)=O)Oc1ccnc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H40N4O7/c1-8-18-16-31(18,27(38)39)34-25(36)22-15-19(41-23-13-14-32-21-12-10-9-11-20(21)23)17-35(22)26(37)24(29(2,3)4)33-28(40)42-30(5,6)7/h8-14,18-19,22,24H,1,15-17H2,2-7H3,(H,33,40)(H,34,36)(H,38,39)/t18?,19-,22?,24-,31-/m1/s1
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n/an/a 330n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus (HCV) NS3 protease

Bioorg Med Chem Lett 13: 2745-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00536-5
BindingDB Entry DOI: 10.7270/Q2DZ07Q9
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)		BDBM50137965
PNG
(1-((2S,4R)-1-((S)-2-((S)-2-acetamido-2-cyclohexyla...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)Oc1cc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C39H47N5O7/c1-23(2)33(42-36(47)34(40-24(3)45)26-14-8-5-9-15-26)37(48)44-22-27(20-31(44)35(46)43-39(18-19-39)38(49)50)51-32-21-30(25-12-6-4-7-13-25)41-29-17-11-10-16-28(29)32/h4,6-7,10-13,16-17,21,23,26-27,31,33-34H,5,8-9,14-15,18-20,22H2,1-3H3,(H,40,45)(H,42,47)(H,43,46)(H,49,50)/t27-,31+,33+,34+/m1/s1
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n/an/a 370n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3 protease

J Med Chem 47: 123-32 (2003)


Article DOI: 10.1021/jm0303002
BindingDB Entry DOI: 10.7270/Q2Q52P2S
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)		BDBM50137960
PNG
((R)-1-{[(S)-1-((S)-2-Acetylamino-3-methyl-butyryl)...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(CC1C=C)C(O)=O)Oc1cc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C33H36N4O6/c1-5-22-17-33(22,32(41)42)36-30(39)27-15-23(18-37(27)31(40)29(19(2)3)34-20(4)38)43-28-16-26(21-11-7-6-8-12-21)35-25-14-10-9-13-24(25)28/h5-14,16,19,22-23,27,29H,1,15,17-18H2,2-4H3,(H,34,38)(H,36,39)(H,41,42)/t22?,23-,27+,29+,33-/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3 protease

J Med Chem 47: 123-32 (2003)


Article DOI: 10.1021/jm0303002
BindingDB Entry DOI: 10.7270/Q2Q52P2S
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)		BDBM50137962
PNG
((1R,2S)-1-((3R,5S)-1-((S)-2-((S)-2-acetamido-2-cyc...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(O)=O)Oc1cc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C41H49N5O7/c1-5-28-22-41(28,40(51)52)45-37(48)33-20-29(53-34-21-32(26-14-8-6-9-15-26)43-31-19-13-12-18-30(31)34)23-46(33)39(50)35(24(2)3)44-38(49)36(42-25(4)47)27-16-10-7-11-17-27/h5-6,8-9,12-15,18-19,21,24,27-29,33,35-36H,1,7,10-11,16-17,20,22-23H2,2-4H3,(H,42,47)(H,44,49)(H,45,48)(H,51,52)/t28-,29-,33+,35+,36+,41-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3 protease

J Med Chem 47: 123-32 (2003)


Article DOI: 10.1021/jm0303002
BindingDB Entry DOI: 10.7270/Q2Q52P2S
More data for this
Ligand-Target Pair