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PubMed code 15588076

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)		BDBM50157522
PNG
(3-({N-[(2-{[2-(tert-butoxycarbonyl)thien-3-yl]meth...)
Show SMILES CC(C)C[C@H](NC(=O)C1(Cc2ccsc2C(O)=O)Cc2ccccc2N1)C(=O)NC(CC(F)F)C(=O)C(O)=O |r|
Show InChI InChI=1S/C26H29F2N3O7S/c1-13(2)9-18(22(33)29-17(10-19(27)28)20(32)23(34)35)30-25(38)26(11-14-5-3-4-6-16(14)31-26)12-15-7-8-39-21(15)24(36)37/h3-8,13,17-19,31H,9-12H2,1-2H3,(H,29,33)(H,30,38)(H,34,35)(H,36,37)/t17?,18-,26?/m0/s1
PDB
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UniProtKB/TrEMBL

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n/an/a 700n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HCV NS3 protease

J Med Chem 47: 6443-6 (2004)


Article DOI: 10.1021/jm049435d
BindingDB Entry DOI: 10.7270/Q2XK8F25
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50157521
PNG
(3-({N-[(2-{[5-chlorothien-2-yl]methyl}-2,3-dihydro...)
Show SMILES CC(C)C[C@H](NC(=O)C1(Cc2ccc(Cl)s2)Cc2ccccc2N1)C(=O)NC(CC(F)F)C(=O)C(O)=O |r|
Show InChI InChI=1S/C25H28ClF2N3O5S/c1-13(2)9-18(22(33)29-17(10-20(27)28)21(32)23(34)35)30-24(36)25(12-15-7-8-19(26)37-15)11-14-5-3-4-6-16(14)31-25/h3-8,13,17-18,20,31H,9-12H2,1-2H3,(H,29,33)(H,30,36)(H,34,35)/t17?,18-,25?/m0/s1
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UniProtKB/TrEMBL

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n/an/a 3.70E+3n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HCV NS3 protease

J Med Chem 47: 6443-6 (2004)


Article DOI: 10.1021/jm049435d
BindingDB Entry DOI: 10.7270/Q2XK8F25
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50157520
PNG
(3-[(N-{[6-(carboxymethoxy)-2,3-dihydro-1H-indol-2-...)
Show SMILES CC(C)C[C@H](NC(=O)C1Cc2ccc(OCC(O)=O)cc2N1)C(=O)NC(CC(F)F)C(=O)C(O)=O |r|
Show InChI InChI=1S/C22H27F2N3O8/c1-10(2)5-15(20(31)26-14(8-17(23)24)19(30)22(33)34)27-21(32)16-6-11-3-4-12(7-13(11)25-16)35-9-18(28)29/h3-4,7,10,14-17,25H,5-6,8-9H2,1-2H3,(H,26,31)(H,27,32)(H,28,29)(H,33,34)/t14?,15-,16?/m0/s1
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UniProtKB/TrEMBL

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



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HCV NS3 protease

J Med Chem 47: 6443-6 (2004)


Article DOI: 10.1021/jm049435d
BindingDB Entry DOI: 10.7270/Q2XK8F25
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50157524
PNG
(3-[(N-{[2-(cyclobutylmethyl)-2,3-dihydro-1H-indol-...)
Show SMILES CC(C)C[C@H](NC(=O)C1(CC2CCC2)Cc2ccccc2N1)C(=O)NC(CC(F)F)C(=O)C(O)=O |r|
Show InChI InChI=1S/C25H33F2N3O5/c1-14(2)10-19(22(32)28-18(11-20(26)27)21(31)23(33)34)29-24(35)25(12-15-6-5-7-15)13-16-8-3-4-9-17(16)30-25/h3-4,8-9,14-15,18-20,30H,5-7,10-13H2,1-2H3,(H,28,32)(H,29,35)(H,33,34)/t18?,19-,25?/m0/s1
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UniProtKB/TrEMBL

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PubMed
n/an/a 3.40E+4n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HCV NS3 protease

J Med Chem 47: 6443-6 (2004)


Article DOI: 10.1021/jm049435d
BindingDB Entry DOI: 10.7270/Q2XK8F25
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50157523
PNG
(3-({N-[(2,3-dihydro-1H-indol-2-yl)carbonyl]-L-leuc...)
Show SMILES CC(C)C[C@H](NC(=O)C1Cc2ccccc2N1)C(=O)NC(CC(F)F)C(=O)C(O)=O |r|
Show InChI InChI=1S/C20H25F2N3O5/c1-10(2)7-14(18(27)24-13(9-16(21)22)17(26)20(29)30)25-19(28)15-8-11-5-3-4-6-12(11)23-15/h3-6,10,13-16,23H,7-9H2,1-2H3,(H,24,27)(H,25,28)(H,29,30)/t13?,14-,15?/m0/s1
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UniProtKB/TrEMBL

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n/an/a 5.00E+4n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HCV NS3 protease

J Med Chem 47: 6443-6 (2004)


Article DOI: 10.1021/jm049435d
BindingDB Entry DOI: 10.7270/Q2XK8F25
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50157525
PNG
(3-({N-[(2-cyclohexyl-2,3-dihydro-1H-indol-2-yl)car...)
Show SMILES CC(C)C[C@H](NC(=O)C1(Cc2ccccc2N1)C1CCCCC1)C(=O)NC(CC(F)F)C(=O)C(O)=O |r|
Show InChI InChI=1S/C26H35F2N3O5/c1-15(2)12-20(23(33)29-19(13-21(27)28)22(32)24(34)35)30-25(36)26(17-9-4-3-5-10-17)14-16-8-6-7-11-18(16)31-26/h6-8,11,15,17,19-21,31H,3-5,9-10,12-14H2,1-2H3,(H,29,33)(H,30,36)(H,34,35)/t19?,20-,26?/m0/s1
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UniProtKB/TrEMBL

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PubMed
n/an/a 6.90E+4n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of HCV NS3 protease

J Med Chem 47: 6443-6 (2004)


Article DOI: 10.1021/jm049435d
BindingDB Entry DOI: 10.7270/Q2XK8F25
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%