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PubMed code 9873421

Compile data set for download or QSAR
Found 30 hits of Enzyme Inhibition Constant Data   
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
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50070797
PNG
(CHEMBL2370476 | Hexapeptide analogue)
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)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C29H46N6O12S/c1-6-14(4)23(34-25(42)17(11-21(39)40)31-24(41)16(10-20(37)38)30-15(5)36)27(44)33-22(13(2)3)28(45)35-9-7-8-19(35)26(43)32-18(12-48)29(46)47/h13-14,16-19,22-23,48H,6-12H2,1-5H3,(H,30,36)(H,31,41)(H,32,43)(H,33,44)(H,34,42)(H,37,38)(H,39,40)(H,46,47)/t14-,16-,17+,18-,19-,22-,23-/m0/s1
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UniProtKB/TrEMBL

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 600n/an/an/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
The apparent Ki value against NS3-4Apep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(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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 1.40E+4n/an/an/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
The apparent Ki value against NS3-4Apep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50070797
PNG
(CHEMBL2370476 | Hexapeptide analogue)
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)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C29H46N6O12S/c1-6-14(4)23(34-25(42)17(11-21(39)40)31-24(41)16(10-20(37)38)30-15(5)36)27(44)33-22(13(2)3)28(45)35-9-7-8-19(35)26(43)32-18(12-48)29(46)47/h13-14,16-19,22-23,48H,6-12H2,1-5H3,(H,30,36)(H,31,41)(H,32,43)(H,33,44)(H,34,42)(H,37,38)(H,39,40)(H,46,47)/t14-,16-,17+,18-,19-,22-,23-/m0/s1
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UniProtKB/TrEMBL

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n/an/a 4.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50070799
PNG
((S)-N-(1-{1-[2-(1-Carboxy-2-mercapto-ethylcarbamoy...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(C)C)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/C30H50N6O10S/c1-8-16(6)24(35-27(42)22(14(2)3)33-25(40)18(12-21(38)39)31-17(7)37)28(43)34-23(15(4)5)29(44)36-11-9-10-20(36)26(41)32-19(13-47)30(45)46/h14-16,18-20,22-24,47H,8-13H2,1-7H3,(H,31,37)(H,32,41)(H,33,40)(H,34,43)(H,35,42)(H,38,39)(H,45,46)/t16-,18-,19-,20-,22+,23-,24-/m0/s1
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UniProtKB/TrEMBL

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n/an/a 7.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50070817
PNG
(3-Acetylamino-N-[(S)-1-(1-{1-[2-(1-carboxy-2-merca...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(C)(C)C)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/C31H52N6O10S/c1-9-16(4)23(35-28(44)24(31(6,7)8)36-25(41)18(13-21(39)40)32-17(5)38)27(43)34-22(15(2)3)29(45)37-12-10-11-20(37)26(42)33-19(14-48)30(46)47/h15-16,18-20,22-24,48H,9-14H2,1-8H3,(H,32,38)(H,33,42)(H,34,43)(H,35,44)(H,36,41)(H,39,40)(H,46,47)/t16-,18-,19-,20-,22-,23-,24+/m0/s1
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UniProtKB/TrEMBL

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n/an/a 2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50070797
PNG
(CHEMBL2370476 | Hexapeptide analogue)
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)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C29H46N6O12S/c1-6-14(4)23(34-25(42)17(11-21(39)40)31-24(41)16(10-20(37)38)30-15(5)36)27(44)33-22(13(2)3)28(45)35-9-7-8-19(35)26(43)32-18(12-48)29(46)47/h13-14,16-19,22-23,48H,6-12H2,1-5H3,(H,30,36)(H,31,41)(H,32,43)(H,33,44)(H,34,42)(H,37,38)(H,39,40)(H,46,47)/t14-,16-,17+,18-,19-,22-,23-/m0/s1
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UniProtKB/TrEMBL

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n/an/a 2.80E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50366504
PNG
(CHEMBL1790291)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CCC(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/C27H43N5O11S/c1-5-14(4)22(31-23(38)15(11-20(36)37)28-18(33)8-9-19(34)35)25(40)30-21(13(2)3)26(41)32-10-6-7-17(32)24(39)29-16(12-44)27(42)43/h13-17,21-22,44H,5-12H2,1-4H3,(H,28,33)(H,29,39)(H,30,40)(H,31,38)(H,34,35)(H,36,37)(H,42,43)/t14-,15-,16-,17-,21-,22-/m0/s1
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UniProtKB/TrEMBL

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n/an/a 3.30E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50070807
PNG
(3-(2-Acetylamino-3-carboxy-propionylamino)-N-(1-{1...)
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)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C29H46N6O12S/c1-6-14(4)23(34-25(42)17(11-21(39)40)31-24(41)16(10-20(37)38)30-15(5)36)27(44)33-22(13(2)3)28(45)35-9-7-8-19(35)26(43)32-18(12-48)29(46)47/h13-14,16-19,22-23,48H,6-12H2,1-5H3,(H,30,36)(H,31,41)(H,32,43)(H,33,44)(H,34,42)(H,37,38)(H,39,40)(H,46,47)/t14-,16+,17-,18-,19-,22-,23-/m0/s1
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UniProtKB/TrEMBL

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n/an/a 4.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50366505
PNG
(CHEMBL1790289)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(C)C)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/C30H50N6O10S/c1-8-16(6)24(35-27(42)22(14(2)3)33-25(40)18(12-21(38)39)31-17(7)37)28(43)34-23(15(4)5)29(44)36-11-9-10-20(36)26(41)32-19(13-47)30(45)46/h14-16,18-20,22-24,47H,8-13H2,1-7H3,(H,31,37)(H,32,41)(H,33,40)(H,34,43)(H,35,42)(H,38,39)(H,45,46)/t16-,18-,19-,20-,22-,23-,24-/m0/s1
PDB
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UniProtKB/TrEMBL

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n/an/a 5.20E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50366503
PNG
(CHEMBL1790302)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)CN)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/C39H62N10O17S/c1-6-18(4)31(37(63)47-30(17(2)3)38(64)49-11-7-8-24(49)36(62)46-23(16-67)39(65)66)48-35(61)22(13-29(56)57)45-34(60)21(12-28(54)55)44-26(51)15-41-32(58)19(5)42-33(59)20(9-10-27(52)53)43-25(50)14-40/h17-24,30-31,67H,6-16,40H2,1-5H3,(H,41,58)(H,42,59)(H,43,50)(H,44,51)(H,45,60)(H,46,62)(H,47,63)(H,48,61)(H,52,53)(H,54,55)(H,56,57)(H,65,66)/t18-,19-,20-,21-,22-,23-,24-,30-,31-/m0/s1
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n/an/a 5.20E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


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



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50366512
PNG
(CHEMBL2372770)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)=O)NC(=O)CCC(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/C27H43N5O11S/c1-5-14(4)22(31-23(38)15(11-20(36)37)28-18(33)8-9-19(34)35)25(40)30-21(13(2)3)26(41)32-10-6-7-17(32)24(39)29-16(12-44)27(42)43/h13-17,21-22,44H,5-12H2,1-4H3,(H,28,33)(H,29,39)(H,30,40)(H,31,38)(H,34,35)(H,36,37)(H,42,43)/t14-,15+,16-,17-,21-,22-/m0/s1
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n/an/a 7.60E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50366508
PNG
(CHEMBL1790286)
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)N[C@@H](C)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C27H44N6O12S/c1-7-12(4)21(33-24(41)16(9-19(37)38)30-23(40)15(8-18(35)36)29-14(6)34)26(43)32-20(11(2)3)25(42)28-13(5)22(39)31-17(10-46)27(44)45/h11-13,15-17,20-21,46H,7-10H2,1-6H3,(H,28,42)(H,29,34)(H,30,40)(H,31,39)(H,32,43)(H,33,41)(H,35,36)(H,37,38)(H,44,45)/t12-,13-,15-,16-,17-,20-,21-/m0/s1
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n/an/a 9.30E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50366514
PNG
(CHEMBL1790304)
Show SMILES CC[C@H](C)[C@H](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)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C25H41N5O9S/c1-6-13(4)20(29-21(34)15(10-18(32)33)26-14(5)31)23(36)28-19(12(2)3)24(37)30-9-7-8-17(30)22(35)27-16(11-40)25(38)39/h12-13,15-17,19-20,40H,6-11H2,1-5H3,(H,26,31)(H,27,35)(H,28,36)(H,29,34)(H,32,33)(H,38,39)/t13-,15-,16-,17-,19-,20-/m0/s1
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UniProtKB/TrEMBL

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n/an/a 1.30E+5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50366513
PNG
(CHEMBL1790300)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)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)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C28H46N6O10S/c1-7-14(4)22(33-23(38)15(5)29-24(39)17(11-20(36)37)30-16(6)35)26(41)32-21(13(2)3)27(42)34-10-8-9-19(34)25(40)31-18(12-45)28(43)44/h13-15,17-19,21-22,45H,7-12H2,1-6H3,(H,29,39)(H,30,35)(H,31,40)(H,32,41)(H,33,38)(H,36,37)(H,43,44)/t14-,15-,17-,18-,19-,21-,22-/m0/s1
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UniProtKB/TrEMBL

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n/an/a 1.40E+5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50366506
PNG
(CHEMBL1790297)
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)N[C@@H](CSC)C(O)=O
Show InChI InChI=1S/C30H48N6O12S/c1-7-15(4)24(35-26(43)18(12-22(40)41)32-25(42)17(11-21(38)39)31-16(5)37)28(45)34-23(14(2)3)29(46)36-10-8-9-20(36)27(44)33-19(13-49-6)30(47)48/h14-15,17-20,23-24H,7-13H2,1-6H3,(H,31,37)(H,32,42)(H,33,44)(H,34,45)(H,35,43)(H,38,39)(H,40,41)(H,47,48)/t15-,17-,18-,19-,20-,23-,24-/m0/s1
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n/an/a 1.60E+5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50366520
PNG
(CHEMBL1790305)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(C)=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/C28H46N6O10S/c1-7-14(4)22(33-24(39)17(11-20(36)37)30-23(38)15(5)29-16(6)35)26(41)32-21(13(2)3)27(42)34-10-8-9-19(34)25(40)31-18(12-45)28(43)44/h13-15,17-19,21-22,45H,7-12H2,1-6H3,(H,29,35)(H,30,38)(H,31,40)(H,32,41)(H,33,39)(H,36,37)(H,43,44)/t14-,15-,17-,18-,19-,21-,22-/m0/s1
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n/an/a 2.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50070808
PNG
((S)-3-(2-Acetylamino-propionylamino)-N-(1-{1-[2-(1...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](C)NC(C)=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/C28H46N6O10S/c1-7-14(4)22(33-24(39)17(11-20(36)37)30-23(38)15(5)29-16(6)35)26(41)32-21(13(2)3)27(42)34-10-8-9-19(34)25(40)31-18(12-45)28(43)44/h13-15,17-19,21-22,45H,7-12H2,1-6H3,(H,29,35)(H,30,38)(H,31,40)(H,32,41)(H,33,39)(H,36,37)(H,43,44)/t14-,15-,17+,18-,19-,21-,22-/m0/s1
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n/an/a 2.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50070804
PNG
(3-((R)-2-Acetylamino-3-carboxy-propionylamino)-N-(...)
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)N[C@H](CS)C(O)=O
Show InChI InChI=1S/C29H46N6O12S/c1-6-14(4)23(34-25(42)17(11-21(39)40)31-24(41)16(10-20(37)38)30-15(5)36)27(44)33-22(13(2)3)28(45)35-9-7-8-19(35)26(43)32-18(12-48)29(46)47/h13-14,16-19,22-23,48H,6-12H2,1-5H3,(H,30,36)(H,31,41)(H,32,43)(H,33,44)(H,34,42)(H,37,38)(H,39,40)(H,46,47)/t14-,16-,17-,18+,19-,22-,23-/m0/s1
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n/an/a 3.30E+5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50366511
PNG
(CHEMBL1790283)
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)N[C@@H](CCSC)C(O)=O
Show InChI InChI=1S/C31H50N6O12S/c1-7-16(4)25(36-27(44)20(14-23(41)42)34-26(43)19(13-22(39)40)32-17(5)38)29(46)35-24(15(2)3)30(47)37-11-8-9-21(37)28(45)33-18(31(48)49)10-12-50-6/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
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n/an/a 5.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50070813
PNG
((S)-3-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C26H40N6O12S/c1-11(2)20(25(42)32-7-5-6-17(32)24(41)30-16(10-45)26(43)44)31-21(38)12(3)27-22(39)15(9-19(36)37)29-23(40)14(8-18(34)35)28-13(4)33/h11-12,14-17,20,45H,5-10H2,1-4H3,(H,27,39)(H,28,33)(H,29,40)(H,30,41)(H,31,38)(H,34,35)(H,36,37)(H,43,44)/t12-,14-,15-,16-,17-,20-/m0/s1
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n/an/a 5.80E+5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50366516
PNG
(CHEMBL1790282)
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)N[C@H](C(O)=O)C(C)(C)S
Show InChI InChI=1S/C31H50N6O12S/c1-8-15(4)23(35-26(44)18(13-21(41)42)33-25(43)17(12-20(39)40)32-16(5)38)28(46)34-22(14(2)3)29(47)37-11-9-10-19(37)27(45)36-24(30(48)49)31(6,7)50/h14-15,17-19,22-24,50H,8-13H2,1-7H3,(H,32,38)(H,33,43)(H,34,46)(H,35,44)(H,36,45)(H,39,40)(H,41,42)(H,48,49)/t15-,17-,18-,19-,22-,23-,24+/m0/s1
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n/an/a 6.30E+5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50071961
PNG
((S)-2-{[1-((S)-2-{(2S,3S)-2-[(R)-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)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C29H46N6O12/c1-7-14(4)23(34-25(42)18(12-21(39)40)32-24(41)17(11-20(37)38)31-16(6)36)27(44)33-22(13(2)3)28(45)35-10-8-9-19(35)26(43)30-15(5)29(46)47/h13-15,17-19,22-23H,7-12H2,1-6H3,(H,30,43)(H,31,36)(H,32,41)(H,33,44)(H,34,42)(H,37,38)(H,39,40)(H,46,47)/t14-,15-,17-,18-,19-,22-,23-/m0/s1
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n/an/a 7.10E+5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50070809
PNG
(3-(2-Acetylamino-3-carboxy-propionylamino)-N-(1-{(...)
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)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C29H46N6O12S/c1-6-14(4)23(34-25(42)17(11-21(39)40)31-24(41)16(10-20(37)38)30-15(5)36)27(44)33-22(13(2)3)28(45)35-9-7-8-19(35)26(43)32-18(12-48)29(46)47/h13-14,16-19,22-23,48H,6-12H2,1-5H3,(H,30,36)(H,31,41)(H,32,43)(H,33,44)(H,34,42)(H,37,38)(H,39,40)(H,46,47)/t14-,16+,17+,18+,19+,22+,23-/m1/s1
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n/an/a 8.00E+5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50366518
PNG
(CHEMBL1790299)
Show SMILES CC[C@H](C)[C@H](NC(=O)CCC(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/C23H38N4O8S/c1-5-13(4)19(25-16(28)8-9-17(29)30)21(32)26-18(12(2)3)22(33)27-10-6-7-15(27)20(31)24-14(11-36)23(34)35/h12-15,18-19,36H,5-11H2,1-4H3,(H,24,31)(H,25,28)(H,26,32)(H,29,30)(H,34,35)/t13-,14-,15-,18-,19-/m0/s1
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n/an/a 8.30E+5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50070822
PNG
(3-(2-Acetylamino-3-carboxy-propionylamino)-N-(1-{1...)
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)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C29H46N6O12S/c1-6-14(4)23(34-25(42)17(11-21(39)40)31-24(41)16(10-20(37)38)30-15(5)36)27(44)33-22(13(2)3)28(45)35-9-7-8-19(35)26(43)32-18(12-48)29(46)47/h13-14,16-19,22-23,48H,6-12H2,1-5H3,(H,30,36)(H,31,41)(H,32,43)(H,33,44)(H,34,42)(H,37,38)(H,39,40)(H,46,47)/t14-,16-,17-,18-,19-,22+,23-/m0/s1
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n/an/a 8.30E+5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50366510
PNG
(CHEMBL1790298)
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(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C27H42N6O12S/c1-5-12(2)21(32-23(40)16(10-20(37)38)30-22(39)15(9-19(35)36)29-14(4)34)25(42)28-13(3)26(43)33-8-6-7-18(33)24(41)31-17(11-46)27(44)45/h12-13,15-18,21,46H,5-11H2,1-4H3,(H,28,42)(H,29,34)(H,30,39)(H,31,41)(H,32,40)(H,35,36)(H,37,38)(H,44,45)/t12-,13-,15-,16-,17-,18-,21-/m0/s1
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n/an/a 8.90E+5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50366519
PNG
(CHEMBL341277)
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)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C29H46N6O12S/c1-6-14(4)23(34-25(42)17(11-21(39)40)31-24(41)16(10-20(37)38)30-15(5)36)27(44)33-22(13(2)3)28(45)35-9-7-8-19(35)26(43)32-18(12-48)29(46)47/h13-14,16-19,22-23,48H,6-12H2,1-5H3,(H,30,36)(H,31,41)(H,32,43)(H,33,44)(H,34,42)(H,37,38)(H,39,40)(H,46,47)/t14-,16-,17-,18-,19+,22-,23-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50366515
PNG
(CHEMBL1790296)
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)N[C@@H](CN)C(O)=O
Show InChI InChI=1S/C29H47N7O12/c1-6-14(4)23(35-25(43)17(11-21(40)41)32-24(42)16(10-20(38)39)31-15(5)37)27(45)34-22(13(2)3)28(46)36-9-7-8-19(36)26(44)33-18(12-30)29(47)48/h13-14,16-19,22-23H,6-12,30H2,1-5H3,(H,31,37)(H,32,42)(H,33,44)(H,34,45)(H,35,43)(H,38,39)(H,40,41)(H,47,48)/t14-,16-,17-,18-,19-,22-,23-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50366507
PNG
(CHEMBL1790281)
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)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C29H46N6O13/c1-6-14(4)23(34-25(43)17(11-21(40)41)31-24(42)16(10-20(38)39)30-15(5)37)27(45)33-22(13(2)3)28(46)35-9-7-8-19(35)26(44)32-18(12-36)29(47)48/h13-14,16-19,22-23,36H,6-12H2,1-5H3,(H,30,37)(H,31,42)(H,32,44)(H,33,45)(H,34,43)(H,38,39)(H,40,41)(H,47,48)/t14-,16-,17-,18-,19-,22-,23-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against NS3-4A pep protease

Bioorg Med Chem Lett 8: 1713-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z89CX4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%