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PubMed code 16078825

Compile data set for download or QSAR
Found 8 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


(Hepatitis C virus)		BDBM50171301
PNG
((S)-(2-{3-[((9S,12S)-12-Cyclohexyl-11,14-dioxo-2-o...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1Cc2cccc(Oc3ccc(CCC(=O)N[C@@H](C4CCCCC4)C(=O)N1)cc3)c2)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C42H49N5O9/c1-2-10-32(38(50)41(53)43-25-35(49)47-37(42(54)55)29-14-7-4-8-15-29)44-39(51)33-24-27-11-9-16-31(23-27)56-30-20-17-26(18-21-30)19-22-34(48)46-36(40(52)45-33)28-12-5-3-6-13-28/h4,7-9,11,14-18,20-21,23,28,32-33,36-37H,2-3,5-6,10,12-13,19,22,24-25H2,1H3,(H,43,53)(H,44,51)(H,45,52)(H,46,48)(H,47,49)(H,54,55)/t32-,33-,36-,37-/m0/s1
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UniProtKB/TrEMBL

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 110n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit the hydrolysis of chromogenic 4-phenylazophenyl ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV protease continu...

J Med Chem 48: 5088-91 (2005)


Article DOI: 10.1021/jm0489556
BindingDB Entry DOI: 10.7270/Q2DN45T7
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50171302
PNG
((S)-(2-{3-[((9S,12S)-12-Cyclohexyl-11,14-dioxo-2-o...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1Cc2cccc(Oc3ccc(CCCCC(=O)N[C@@H](C4CCCCC4)C(=O)N1)cc3)c2)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C44H53N5O9/c1-2-12-34(40(52)43(55)45-27-37(51)49-39(44(56)57)31-17-7-4-8-18-31)46-41(53)35-26-29-14-11-19-33(25-29)58-32-23-21-28(22-24-32)13-9-10-20-36(50)48-38(42(54)47-35)30-15-5-3-6-16-30/h4,7-8,11,14,17-19,21-25,30,34-35,38-39H,2-3,5-6,9-10,12-13,15-16,20,26-27H2,1H3,(H,45,55)(H,46,53)(H,47,54)(H,48,50)(H,49,51)(H,56,57)/t34-,35-,38-,39-/m0/s1
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 160n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit the hydrolysis of chromogenic 4-phenylazophenyl ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV protease continu...

J Med Chem 48: 5088-91 (2005)


Article DOI: 10.1021/jm0489556
BindingDB Entry DOI: 10.7270/Q2DN45T7
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50171302
PNG
((S)-(2-{3-[((9S,12S)-12-Cyclohexyl-11,14-dioxo-2-o...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1Cc2cccc(Oc3ccc(CCCCC(=O)N[C@@H](C4CCCCC4)C(=O)N1)cc3)c2)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C44H53N5O9/c1-2-12-34(40(52)43(55)45-27-37(51)49-39(44(56)57)31-17-7-4-8-18-31)46-41(53)35-26-29-14-11-19-33(25-29)58-32-23-21-28(22-24-32)13-9-10-20-36(50)48-38(42(54)47-35)30-15-5-3-6-16-30/h4,7-8,11,14,17-19,21-25,30,34-35,38-39H,2-3,5-6,9-10,12-13,15-16,20,26-27H2,1H3,(H,45,55)(H,46,53)(H,47,54)(H,48,50)(H,49,51)(H,56,57)/t34-,35-,38-,39-/m0/s1
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 300n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit the hydrolysis of chromogenic 4-chlorophenylbutyric acid ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV proteas...

J Med Chem 48: 5088-91 (2005)


Article DOI: 10.1021/jm0489556
BindingDB Entry DOI: 10.7270/Q2DN45T7
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50171305
PNG
((S)-(2-{3-[((9S,12S)-12-Cyclohexyl-11,14-dioxo-2-o...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1Cc2cccc(Oc3ccc(CCCC(=O)N[C@@H](C4CCCCC4)C(=O)N1)cc3)c2)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C43H51N5O9/c1-2-11-33(39(51)42(54)44-26-36(50)48-38(43(55)56)30-16-7-4-8-17-30)45-40(52)34-25-28-13-9-18-32(24-28)57-31-22-20-27(21-23-31)12-10-19-35(49)47-37(41(53)46-34)29-14-5-3-6-15-29/h4,7-9,13,16-18,20-24,29,33-34,37-38H,2-3,5-6,10-12,14-15,19,25-26H2,1H3,(H,44,54)(H,45,52)(H,46,53)(H,47,49)(H,48,50)(H,55,56)/t33-,34-,37-,38-/m0/s1
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 300n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit the hydrolysis of chromogenic 4-phenylazophenyl ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV protease continu...

J Med Chem 48: 5088-91 (2005)


Article DOI: 10.1021/jm0489556
BindingDB Entry DOI: 10.7270/Q2DN45T7
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50370596
PNG
(CHEMBL1169404)
Show SMILES CCC[C@H](NC(=O)[C@@H]1Cc2cccc(Oc3ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](C4CCCCC4)C(=O)N1)cc3)c2)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C44H52N6O10/c1-3-11-33(39(53)43(57)45-25-36(52)49-38(44(58)59)30-15-8-5-9-16-30)47-40(54)35-24-28-12-10-17-32(22-28)60-31-20-18-27(19-21-31)23-34(46-26(2)51)41(55)50-37(42(56)48-35)29-13-6-4-7-14-29/h5,8-10,12,15-22,29,33-35,37-38H,3-4,6-7,11,13-14,23-25H2,1-2H3,(H,45,57)(H,46,51)(H,47,54)(H,48,56)(H,49,52)(H,50,55)(H,58,59)/t33-,34-,35-,37-,38-/m0/s1
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 800n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit the hydrolysis of chromogenic 4-phenylazophenyl ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV protease continu...

J Med Chem 48: 5088-91 (2005)


Article DOI: 10.1021/jm0489556
BindingDB Entry DOI: 10.7270/Q2DN45T7
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50171301
PNG
((S)-(2-{3-[((9S,12S)-12-Cyclohexyl-11,14-dioxo-2-o...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1Cc2cccc(Oc3ccc(CCC(=O)N[C@@H](C4CCCCC4)C(=O)N1)cc3)c2)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C42H49N5O9/c1-2-10-32(38(50)41(53)43-25-35(49)47-37(42(54)55)29-14-7-4-8-15-29)44-39(51)33-24-27-11-9-16-31(23-27)56-30-20-17-26(18-21-30)19-22-34(48)46-36(40(52)45-33)28-12-5-3-6-13-28/h4,7-9,11,14-18,20-21,23,28,32-33,36-37H,2-3,5-6,10,12-13,19,22,24-25H2,1H3,(H,43,53)(H,44,51)(H,45,52)(H,46,48)(H,47,49)(H,54,55)/t32-,33-,36-,37-/m0/s1
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Reactome pathway
KEGG

UniProtKB/SwissProt

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 2.90E+3n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Binding constant towards Human neutrophil elastase HNE protease

J Med Chem 48: 5088-91 (2005)


Article DOI: 10.1021/jm0489556
BindingDB Entry DOI: 10.7270/Q2DN45T7
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50171304
PNG
((S)-(2-{(S)-3-[((9S,12S,15S)-15-tert-Butoxycarbony...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1Cc2cccc(Oc3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C4CCCCC4)C(=O)N1)cc3)c2)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C47H58N6O11/c1-5-13-34(40(55)44(59)48-27-37(54)52-39(45(60)61)31-17-10-7-11-18-31)49-41(56)35-26-29-14-12-19-33(24-29)63-32-22-20-28(21-23-32)25-36(51-46(62)64-47(2,3)4)42(57)53-38(43(58)50-35)30-15-8-6-9-16-30/h7,10-12,14,17-24,30,34-36,38-39H,5-6,8-9,13,15-16,25-27H2,1-4H3,(H,48,59)(H,49,56)(H,50,58)(H,51,62)(H,52,54)(H,53,57)(H,60,61)/t34-,35-,36-,38-,39-/m0/s1
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 7.80E+3n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit the hydrolysis of chromogenic 4-phenylazophenyl ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV protease continu...

J Med Chem 48: 5088-91 (2005)


Article DOI: 10.1021/jm0489556
BindingDB Entry DOI: 10.7270/Q2DN45T7
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50171303
PNG
(CHEMBL370096 | {3-[((9S,12S,15S)-15-tert-Butoxycar...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1Cc2cccc(Oc3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C4CCCCC4)C(=O)N1)cc3)c2)C(=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C39H51N5O10/c1-5-10-28(33(47)37(51)40-22-31(45)46)41-34(48)29-21-24-11-9-14-27(19-24)53-26-17-15-23(16-18-26)20-30(43-38(52)54-39(2,3)4)35(49)44-32(36(50)42-29)25-12-7-6-8-13-25/h9,11,14-19,25,28-30,32H,5-8,10,12-13,20-22H2,1-4H3,(H,40,51)(H,41,48)(H,42,50)(H,43,52)(H,44,49)(H,45,46)/t28-,29-,30-,32-/m0/s1
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 1.20E+4n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit the hydrolysis of chromogenic 4-phenylazophenyl ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV protease continu...

J Med Chem 48: 5088-91 (2005)


Article DOI: 10.1021/jm0489556
BindingDB Entry DOI: 10.7270/Q2DN45T7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%