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5 similar compounds to monomer 50137963

Compile data set for download or QSAR
Wt: 580.6
BDBM50131392
Wt: 621.7
BDBM50137958
Wt: 689.7
BDBM50137961
Wt: 723.8
BDBM50137962
Wt: 723.8
BDBM50158847

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50131392,50137958,50137961,50137962,50158847   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50137958
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)Oc1ccnc2ccccc12
Show InChI InChI=1S/C33H43N5O7/c1-19(2)27(36-30(41)28(35-20(3)39)21-9-5-4-6-10-21)31(42)38-18-22(17-25(38)29(40)37-33(14-15-33)32(43)44)45-26-13-16-34-24-12-8-7-11-23(24)26/h7-8,11-13,16,19,21-22,25,27-28H,4-6,9-10,14-15,17-18H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)(H,43,44)/t22-,25+,27+,28+/m1/s1
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n/an/a 2.20E+4n/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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50137961
PNG
(1-{[(R)-(S)-1-[(S)-2-((S)-2-Acetylamino-2-cyclohex...)
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)Oc1ccnc2cc(ccc12)C(F)(F)F
Show InChI InChI=1S/C34H42F3N5O7/c1-18(2)27(40-30(45)28(39-19(3)43)20-7-5-4-6-8-20)31(46)42-17-22(16-25(42)29(44)41-33(12-13-33)32(47)48)49-26-11-14-38-24-15-21(34(35,36)37)9-10-23(24)26/h9-11,14-15,18,20,22,25,27-28H,4-8,12-13,16-17H2,1-3H3,(H,39,43)(H,40,45)(H,41,44)(H,47,48)/t22-,25+,27+,28+/m1/s1
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n/an/a 8.00E+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)
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
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
Cathepsin B


(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