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Compile Data Set for Download or QSAR

Found 27 hits Enz. Inhib. hit(s) with all data for entry = 50035084   
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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093010
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
3n/an/an/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL




Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093024
PNG
(1-{[1-(2-{2-[2-(2-Acetylamino-3-carboxy-propionyla...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1cccc2ccccc12
Show InChI InChI=1S/C44H58N6O13/c1-24(2)36(42(60)50-22-29(20-33(50)40(58)49-44(18-19-44)43(61)62)63-23-28-14-9-13-26-10-7-8-15-30(26)28)47-41(59)37(27-11-5-4-6-12-27)48-38(56)31(16-17-34(52)53)46-39(57)32(21-35(54)55)45-25(3)51/h7-10,13-15,24,27,29,31-33,36-37H,4-6,11-12,16-23H2,1-3H3,(H,45,51)(H,46,57)(H,47,59)(H,48,56)(H,49,58)(H,52,53)(H,54,55)(H,61,62)/t29-,31-,32+,33+,36+,37+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

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UniChem

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n/an/a 13n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093010
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem

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PubMed
n/an/a 27n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093025
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1cccc2ccccc12)C(O)=O
Show InChI InChI=1S/C42H58N6O13/c1-7-12-29(42(59)60)44-39(56)32-17-27(61-21-26-15-11-14-25-13-9-10-16-28(25)26)20-48(32)41(58)35(22(3)4)46-40(57)36(23(5)8-2)47-38(55)31(19-34(52)53)45-37(54)30(18-33(50)51)43-24(6)49/h9-11,13-16,22-23,27,29-32,35-36H,7-8,12,17-21H2,1-6H3,(H,43,49)(H,44,56)(H,45,54)(H,46,57)(H,47,55)(H,50,51)(H,52,53)(H,59,60)/t23-,27+,29-,30-,31-,32-,35-,36-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

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CHEMBL
PC cid
PC sid
UniChem
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n/an/a 390n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093019
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C42H58N6O13/c1-7-11-29(42(59)60)44-39(56)32-17-28(61-21-25-14-15-26-12-9-10-13-27(26)16-25)20-48(32)41(58)35(22(3)4)46-40(57)36(23(5)8-2)47-38(55)31(19-34(52)53)45-37(54)30(18-33(50)51)43-24(6)49/h9-10,12-16,22-23,28-32,35-36H,7-8,11,17-21H2,1-6H3,(H,43,49)(H,44,56)(H,45,54)(H,46,57)(H,47,55)(H,50,51)(H,52,53)(H,59,60)/t23-,28+,29-,30-,31-,32-,35-,36-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
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n/an/a 710n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093020
PNG
(1-{[1-{2-[2-(4-Carboxy-butyrylamino)-2-cyclohexyl-...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)CCCC(O)=O)C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C(O)=O)OCc1cccc2ccccc12
Show InChI InChI=1S/C38H50N4O9/c1-23(2)32(40-35(47)33(25-11-4-3-5-12-25)39-30(43)16-9-17-31(44)45)36(48)42-21-27(20-29(42)34(46)41-38(18-19-38)37(49)50)51-22-26-14-8-13-24-10-6-7-15-28(24)26/h6-8,10,13-15,23,25,27,29,32-33H,3-5,9,11-12,16-22H2,1-2H3,(H,39,43)(H,40,47)(H,41,46)(H,44,45)(H,49,50)/t27-,29+,32+,33+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
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n/an/a 900n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093016
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1ccc(C)cc1)C(O)=O
Show InChI InChI=1S/C39H58N6O13/c1-8-10-26(39(56)57)41-36(53)29-15-25(58-19-24-13-11-21(5)12-14-24)18-45(29)38(55)32(20(3)4)43-37(54)33(22(6)9-2)44-35(52)28(17-31(49)50)42-34(51)27(16-30(47)48)40-23(7)46/h11-14,20,22,25-29,32-33H,8-10,15-19H2,1-7H3,(H,40,46)(H,41,53)(H,42,51)(H,43,54)(H,44,52)(H,47,48)(H,49,50)(H,56,57)/t22-,25+,26-,27-,28-,29-,32-,33-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
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n/an/a 2.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093014
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(O)=O
Show InChI InChI=1S/C40H60N6O12/c1-7-13-27(40(57)58)42-37(54)30-18-26(17-12-16-25-14-10-9-11-15-25)21-46(30)39(56)33(22(3)4)44-38(55)34(23(5)8-2)45-36(53)29(20-32(50)51)43-35(52)28(19-31(48)49)41-24(6)47/h9-11,14-15,22-23,26-30,33-34H,7-8,12-13,16-21H2,1-6H3,(H,41,47)(H,42,54)(H,43,52)(H,44,55)(H,45,53)(H,48,49)(H,50,51)(H,57,58)/t23-,26+,27-,28-,29-,30-,33-,34-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093015
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1cccc(C)c1)C(O)=O
Show InChI InChI=1S/C39H58N6O13/c1-8-11-26(39(56)57)41-36(53)29-15-25(58-19-24-13-10-12-21(5)14-24)18-45(29)38(55)32(20(3)4)43-37(54)33(22(6)9-2)44-35(52)28(17-31(49)50)42-34(51)27(16-30(47)48)40-23(7)46/h10,12-14,20,22,25-29,32-33H,8-9,11,15-19H2,1-7H3,(H,40,46)(H,41,53)(H,42,51)(H,43,54)(H,44,52)(H,47,48)(H,49,50)(H,56,57)/t22-,25+,26-,27-,28-,29-,32-,33-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093011
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)OCc1cccc2ccccc12 |r|
Show InChI InChI=1S/C35H46N4O7/c1-21(2)29(37-32(42)30(36-22(3)40)24-11-5-4-6-12-24)33(43)39-19-26(18-28(39)31(41)38-35(16-17-35)34(44)45)46-20-25-14-9-13-23-10-7-8-15-27(23)25/h7-10,13-15,21,24,26,28-30H,4-6,11-12,16-20H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t26-,28+,29+,30+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093021
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1ccccc1C)C(O)=O
Show InChI InChI=1S/C39H58N6O13/c1-8-12-26(39(56)57)41-36(53)29-15-25(58-19-24-14-11-10-13-22(24)6)18-45(29)38(55)32(20(3)4)43-37(54)33(21(5)9-2)44-35(52)28(17-31(49)50)42-34(51)27(16-30(47)48)40-23(7)46/h10-11,13-14,20-21,25-29,32-33H,8-9,12,15-19H2,1-7H3,(H,40,46)(H,41,53)(H,42,51)(H,43,54)(H,44,52)(H,47,48)(H,49,50)(H,56,57)/t21-,25+,26-,27-,28-,29-,32-,33-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 6.80E+3n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM3880
PNG
((2S)-2-{[(2S,4R)-4-(benzyloxy)-1-[(2S)-2-[(2S)-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C38H56N6O13/c1-7-12-25(38(55)56)40-35(52)28-15-24(57-19-23-13-10-9-11-14-23)18-44(28)37(54)31(20(3)4)42-36(53)32(21(5)8-2)43-34(51)27(17-30(48)49)41-33(50)26(16-29(46)47)39-22(6)45/h9-11,13-14,20-21,24-28,31-32H,7-8,12,15-19H2,1-6H3,(H,39,45)(H,40,52)(H,41,50)(H,42,53)(H,43,51)(H,46,47)(H,48,49)(H,55,56)/t21-,24+,25-,26-,27-,28-,31-,32-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 7.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093026
PNG
((S)-2-{[(S)-1-((S)-2-{(2S,3S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(O)=O
Show InChI InChI=1S/C32H52N6O12/c1-7-10-20(32(49)50)35-29(46)22-11-9-14-38(22)31(48)25(16(3)4)36-30(47)26(17(5)8-2)37-27(44)19(12-13-23(40)41)34-28(45)21(15-24(42)43)33-18(6)39/h16-17,19-22,25-26H,7-15H2,1-6H3,(H,33,39)(H,34,45)(H,35,46)(H,36,47)(H,37,44)(H,40,41)(H,42,43)(H,49,50)/t17-,19+,20-,21-,22-,25-,26-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 7.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093023
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@@H](CCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(O)=O
Show InChI InChI=1S/C39H58N6O12/c1-7-12-26(39(56)57)41-36(53)29-17-25(16-15-24-13-10-9-11-14-24)20-45(29)38(55)32(21(3)4)43-37(54)33(22(5)8-2)44-35(52)28(19-31(49)50)42-34(51)27(18-30(47)48)40-23(6)46/h9-11,13-14,21-22,25-29,32-33H,7-8,12,15-20H2,1-6H3,(H,40,46)(H,41,53)(H,42,51)(H,43,54)(H,44,52)(H,47,48)(H,49,50)(H,56,57)/t22-,25+,26-,27-,28-,29-,32-,33-/m0/s1
PDB
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UniProtKB/TrEMBL

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n/an/a 1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50071975
PNG
((S)-3-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(O)=O
Show InChI InChI=1S/C31H50N6O12/c1-7-10-18(31(48)49)33-28(45)21-11-9-12-37(21)30(47)24(15(3)4)35-29(46)25(16(5)8-2)36-27(44)20(14-23(41)42)34-26(43)19(13-22(39)40)32-17(6)38/h15-16,18-21,24-25H,7-14H2,1-6H3,(H,32,38)(H,33,45)(H,34,43)(H,35,46)(H,36,44)(H,39,40)(H,41,42)(H,48,49)/t16-,18-,19-,20+,21-,24-,25-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

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n/an/a 1.70E+4n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50071983
PNG
((S)-3-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(F)(F)F
Show InChI InChI=1S/C32H49F3N6O11/c1-7-10-18(26(47)32(33,34)35)37-29(50)21-11-9-12-41(21)31(52)24(15(3)4)39-30(51)25(16(5)8-2)40-28(49)20(14-23(45)46)38-27(48)19(13-22(43)44)36-17(6)42/h15-16,18-21,24-25H,7-14H2,1-6H3,(H,36,42)(H,37,50)(H,38,48)(H,39,51)(H,40,49)(H,43,44)(H,45,46)/t16-,18-,19-,20+,21-,24-,25-/m0/s1
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UniProtKB/TrEMBL

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n/an/a 2.20E+4n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093013
PNG
(1-{[(S)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-Acetylam...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC1(CC1)C(O)=O
Show InChI InChI=1S/C30H46N6O12/c1-6-15(4)23(34-25(43)18(13-21(40)41)32-24(42)17(12-20(38)39)31-16(5)37)27(45)33-22(14(2)3)28(46)36-11-7-8-19(36)26(44)35-30(9-10-30)29(47)48/h14-15,17-19,22-23H,6-13H2,1-5H3,(H,31,37)(H,32,42)(H,33,45)(H,34,43)(H,35,44)(H,38,39)(H,40,41)(H,47,48)/t15-,17-,18-,19-,22-,23-/m0/s1
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n/an/a 5.40E+4n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093012
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(O)=O
Show InChI InChI=1S/C38H56N6O12/c1-7-12-25(38(55)56)40-35(52)28-16-24(15-23-13-10-9-11-14-23)19-44(28)37(54)31(20(3)4)42-36(53)32(21(5)8-2)43-34(51)27(18-30(48)49)41-33(50)26(17-29(46)47)39-22(6)45/h9-11,13-14,20-21,24-28,31-32H,7-8,12,15-19H2,1-6H3,(H,39,45)(H,40,52)(H,41,50)(H,42,53)(H,43,51)(H,46,47)(H,48,49)(H,55,56)/t21-,24+,25-,26-,27-,28-,31-,32-/m0/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50366517
PNG
(CHEMBL1790303)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C27H44N6O11S/c1-5-13(4)21(32-23(39)15(10-19(36)37)29-22(38)14(28)9-18(34)35)25(41)31-20(12(2)3)26(42)33-8-6-7-17(33)24(40)30-16(11-45)27(43)44/h12-17,20-21,45H,5-11,28H2,1-4H3,(H,29,38)(H,30,40)(H,31,41)(H,32,39)(H,34,35)(H,36,37)(H,43,44)/t13-,14-,15-,16-,17-,20-,21-/m0/s1
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UniProtKB/TrEMBL

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n/an/a 7.10E+4n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093022
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(O)=O
Show InChI InChI=1S/C31H50N6O13/c1-7-9-18(31(49)50)33-28(46)21-10-17(39)13-37(21)30(48)24(14(3)4)35-29(47)25(15(5)8-2)36-27(45)20(12-23(42)43)34-26(44)19(11-22(40)41)32-16(6)38/h14-15,17-21,24-25,39H,7-13H2,1-6H3,(H,32,38)(H,33,46)(H,34,44)(H,35,47)(H,36,45)(H,40,41)(H,42,43)(H,49,50)/t15-,17+,18-,19-,20-,21-,24-,25-/m0/s1
PDB
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n/an/a 9.30E+4n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM3879
PNG
((2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(3S)-3-[(3S)-3-ac...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)C(O)=O |r|
Show InChI InChI=1S/C31H50N6O12/c1-7-10-18(31(48)49)33-28(45)21-11-9-12-37(21)30(47)24(15(3)4)35-29(46)25(16(5)8-2)36-27(44)20(14-23(41)42)34-26(43)19(13-22(39)40)32-17(6)38/h15-16,18-21,24-25H,7-14H2,1-6H3,(H,32,38)(H,33,45)(H,34,43)(H,35,46)(H,36,44)(H,39,40)(H,41,42)(H,48,49)/t16-,18-,19-,20-,21-,24-,25-/m0/s1
PDB
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UniProtKB/TrEMBL

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n/an/a 1.50E+5n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50093017
PNG
((S)-2-{[(2S,4S)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C38H56N6O13/c1-7-12-25(38(55)56)40-35(52)28-15-24(57-19-23-13-10-9-11-14-23)18-44(28)37(54)31(20(3)4)42-36(53)32(21(5)8-2)43-34(51)27(17-30(48)49)41-33(50)26(16-29(46)47)39-22(6)45/h9-11,13-14,20-21,24-28,31-32H,7-8,12,15-19H2,1-6H3,(H,39,45)(H,40,52)(H,41,50)(H,42,53)(H,43,51)(H,46,47)(H,48,49)(H,55,56)/t21-,24-,25-,26-,27-,28-,31-,32-/m0/s1
PDB
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n/an/a 2.06E+5n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Pancreatic elastase


(Sus scrofa)
BDBM50093010
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against porcine pancreatic elastase (PPE)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50093010
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against cathepsin B


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50093010
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human leukocyte elastase (HLE)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens (Human))
BDBM50093010
PNG
((S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acet...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C1CCCCC1)C(C)C)OCc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
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Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50093011
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)OCc1cccc2ccccc12 |r|
Show InChI InChI=1S/C35H46N4O7/c1-21(2)29(37-32(42)30(36-22(3)40)24-11-5-4-6-12-24)33(43)39-19-26(18-28(39)31(41)38-35(16-17-35)34(44)45)46-20-25-14-9-13-23-10-7-8-15-27(23)25/h7-10,13-15,21,24,26,28-30H,4-6,11-12,16-20H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t26-,28+,29+,30+/m1/s1
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n/an/a>6.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against human leukocyte elastase (HLE)


Bioorg Med Chem Lett 10: 2267-70 (2001)


BindingDB Entry DOI: 10.7270/Q2S1831T
More data for this
Ligand-Target Pair