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PubMed code 16112859

Compile data set for download or QSAR
Found 6 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)		BDBM50172053
PNG
((S)-(2-{3-[((3S,6S)-6-Cyclohexyl-5,8-dioxo-4,7-dia...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2cccc(CCCCCCCC(=O)N[C@@H](C3CCCCC3)C(=O)N1)c2)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C41H55N5O8/c1-2-15-31(37(49)40(52)42-26-34(48)46-36(41(53)54)30-21-11-7-12-22-30)43-38(50)32-25-28-18-14-17-27(24-28)16-8-4-3-5-13-23-33(47)45-35(39(51)44-32)29-19-9-6-10-20-29/h7,11-12,14,17-18,21-22,24,29,31-32,35-36H,2-6,8-10,13,15-16,19-20,23,25-26H2,1H3,(H,42,52)(H,43,50)(H,44,51)(H,45,47)(H,46,48)(H,53,54)/t31?,32-,35-,36-/m0/s1
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 66n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant against NS3 serine protease of hepatitis c virus

Bioorg Med Chem Lett 15: 4475-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.033
BindingDB Entry DOI: 10.7270/Q2SN08JS
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50172051
PNG
((S)-(2-{3-[((E)-(3S,6S)-6-Cyclohexyl-5,8-dioxo-4,7...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2cccc(c2)\C=C\CCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1 |t:16|
Show InChI InChI=1S/C41H53N5O8/c1-2-15-31(37(49)40(52)42-26-34(48)46-36(41(53)54)30-21-11-7-12-22-30)43-38(50)32-25-28-18-14-17-27(24-28)16-8-4-3-5-13-23-33(47)45-35(39(51)44-32)29-19-9-6-10-20-29/h7-8,11-12,14,16-18,21-22,24,29,31-32,35-36H,2-6,9-10,13,15,19-20,23,25-26H2,1H3,(H,42,52)(H,43,50)(H,44,51)(H,45,47)(H,46,48)(H,53,54)/b16-8+/t31?,32-,35-,36-/m0/s1
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 84n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant against NS3 serine protease of hepatitis c virus

Bioorg Med Chem Lett 15: 4475-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.033
BindingDB Entry DOI: 10.7270/Q2SN08JS
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50172052
PNG
((3S,6S)-6-Cyclohexyl-5,8-dioxo-4,7-diaza-bicyclo[1...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2cccc(CCCCCCCC(=O)N[C@@H](C3CCCCC3)C(=O)N1)c2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C43H60N6O7/c1-4-17-33(39(52)42(55)44-28-36(51)48-38(43(56)49(2)3)32-23-13-9-14-24-32)45-40(53)34-27-30-20-16-19-29(26-30)18-10-6-5-7-15-25-35(50)47-37(41(54)46-34)31-21-11-8-12-22-31/h9,13-14,16,19-20,23-24,26,31,33-34,37-38H,4-8,10-12,15,17-18,21-22,25,27-28H2,1-3H3,(H,44,55)(H,45,53)(H,46,54)(H,47,50)(H,48,51)/t33?,34-,37-,38-/m0/s1
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 110n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant against NS3 serine protease of hepatitis c virus

Bioorg Med Chem Lett 15: 4475-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.033
BindingDB Entry DOI: 10.7270/Q2SN08JS
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50172049
PNG
((E)-(3S,6S)-6-Cyclohexyl-5,8-dioxo-4,7-diaza-bicyc...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2cccc(c2)\C=C\CCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |t:16|
Show InChI InChI=1S/C43H58N6O7/c1-4-17-33(39(52)42(55)44-28-36(51)48-38(43(56)49(2)3)32-23-13-9-14-24-32)45-40(53)34-27-30-20-16-19-29(26-30)18-10-6-5-7-15-25-35(50)47-37(41(54)46-34)31-21-11-8-12-22-31/h9-10,13-14,16,18-20,23-24,26,31,33-34,37-38H,4-8,11-12,15,17,21-22,25,27-28H2,1-3H3,(H,44,55)(H,45,53)(H,46,54)(H,47,50)(H,48,51)/b18-10+/t33?,34-,37-,38-/m0/s1
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 120n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant against NS3 serine protease of hepatitis c virus

Bioorg Med Chem Lett 15: 4475-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.033
BindingDB Entry DOI: 10.7270/Q2SN08JS
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50172050
PNG
((S)-(2-{3-[((E)-(3S,6S)-6-Cyclohexyl-5,8-dioxo-4,7...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2cccc(c2)\C=C\CCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 |t:16|
Show InChI InChI=1S/C45H61N5O8/c1-5-18-34(40(53)43(56)46-29-37(52)50-39(33-24-14-10-15-25-33)44(57)58-45(2,3)4)47-41(54)35-28-31-21-17-20-30(27-31)19-11-7-6-8-16-26-36(51)49-38(42(55)48-35)32-22-12-9-13-23-32/h10-11,14-15,17,19-21,24-25,27,32,34-35,38-39H,5-9,12-13,16,18,22-23,26,28-29H2,1-4H3,(H,46,56)(H,47,54)(H,48,55)(H,49,51)(H,50,52)/b19-11+/t34?,35-,38-,39-/m0/s1
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 1.20E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant against NS3 serine protease of hepatitis c virus

Bioorg Med Chem Lett 15: 4475-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.033
BindingDB Entry DOI: 10.7270/Q2SN08JS
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50172054
PNG
((S)-(2-{3-[((3S,6S)-6-Cyclohexyl-5,8-dioxo-4,7-dia...)
Show SMILES CCCC(NC(=O)[C@@H]1Cc2cccc(CCCCCCCC(=O)N[C@@H](C3CCCCC3)C(=O)N1)c2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
Show InChI InChI=1S/C45H63N5O8/c1-5-18-34(40(53)43(56)46-29-37(52)50-39(33-24-14-10-15-25-33)44(57)58-45(2,3)4)47-41(54)35-28-31-21-17-20-30(27-31)19-11-7-6-8-16-26-36(51)49-38(42(55)48-35)32-22-12-9-13-23-32/h10,14-15,17,20-21,24-25,27,32,34-35,38-39H,5-9,11-13,16,18-19,22-23,26,28-29H2,1-4H3,(H,46,56)(H,47,54)(H,48,55)(H,49,51)(H,50,52)/t34?,35-,38-,39-/m0/s1
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 2.30E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant against NS3 serine protease of hepatitis c virus

Bioorg Med Chem Lett 15: 4475-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.033
BindingDB Entry DOI: 10.7270/Q2SN08JS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%