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Compile Data Set for Download or QSAR

Found 45 hits of kd for UniProtKB: A3EZI9   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
NS3 Protein


(Hepatitis C virus)
BDBM92629
PNG
((3S)-3-{[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl...)
Show SMILES CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F
Show InChI InChI=1S/C19H22ClFN2O2/c1-3-16(23-12(2)11-17(22)24)14-9-10-15(20)19(18(14)21)25-13-7-5-4-6-8-13/h4-10,12,16,23H,3,11H2,1-2H3,(H2,22,24)/t12-,16+/m0/s1
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n/an/a 100 62n/an/an/an/a25



Astex Pharmaceuticals



Assay Description
The protease activity of the full-length NS3-NS4a and the protease domain were measured using a FRET-based assay using a peptide substrate derived fr...


Nat Chem Biol 8: 920-5 (2012)


Article DOI: 10.1038/nchembio.1081
BindingDB Entry DOI: 10.7270/Q26Q1VVN
More data for this
Ligand-Target Pair
NS3 Protein


(Hepatitis C virus)
BDBM92627
PNG
((2,4-difluoro-3-phenoxyphenyl)methanamine, 3)
Show SMILES NCc1ccc(F)c(Oc2ccccc2)c1F
Show InChI InChI=1S/C13H11F2NO/c14-11-7-6-9(8-16)12(15)13(11)17-10-4-2-1-3-5-10/h1-7H,8,16H2
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n/an/a 2.00E+4 2.90E+4n/an/an/an/a25



Astex Pharmaceuticals



Assay Description
The protease activity of the full-length NS3-NS4a and the protease domain were measured using a FRET-based assay using a peptide substrate derived fr...


Nat Chem Biol 8: 920-5 (2012)


Article DOI: 10.1038/nchembio.1081
BindingDB Entry DOI: 10.7270/Q26Q1VVN
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145831
PNG
(1-Methyl-cyclopropanecarboxylic acid (4-hydroxy-3-...)
Show SMILES CC1(CC1)C(=O)Nc1ccc(O)c(c1)C(F)(F)F
Show InChI InChI=1S/C12H12F3NO2/c1-11(4-5-11)10(18)16-7-2-3-9(17)8(6-7)12(13,14)15/h2-3,6,17H,4-5H2,1H3,(H,16,18)
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n/an/an/a 690n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145822
PNG
(3-(4-Acetyl-phenoxy)-propionic acid | CHEMBL314598)
Show SMILES CC(=O)c1ccc(OCCC(O)=O)cc1
Show InChI InChI=1S/C11H12O4/c1-8(12)9-2-4-10(5-3-9)15-7-6-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
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n/an/an/a>2.00E+4n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145803
PNG
(4-Hydroxy-2-(4-hydroxy-benzoyl)-benzoic acid | CHE...)
Show SMILES OC(=O)c1ccc(O)cc1C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C14H10O5/c15-9-3-1-8(2-4-9)13(17)12-7-10(16)5-6-11(12)14(18)19/h1-7,15-16H,(H,18,19)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145810
PNG
((R)-2-Amino-3-(4-hydroxy-3,5-diiodo-phenyl)-propio...)
Show SMILES COC(=O)[C@H](N)Cc1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C10H11I2NO3/c1-16-10(15)8(13)4-5-2-6(11)9(14)7(12)3-5/h2-3,8,14H,4,13H2,1H3/t8-/m1/s1
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n/an/an/a>2.50E+6n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145819
PNG
(3-(3,5-Dibromo-4-hydroxy-phenyl)-2-phenyl-propioni...)
Show SMILES OC(=O)C(Cc1cc(Br)c(O)c(Br)c1)c1ccccc1
Show InChI InChI=1S/C15H12Br2O3/c16-12-7-9(8-13(17)14(12)18)6-11(15(19)20)10-4-2-1-3-5-10/h1-5,7-8,11,18H,6H2,(H,19,20)
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n/an/an/a>8.00E+6n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145841
PNG
(3-(3,5-Diiodo-4-methoxy-phenyl)-2-phenyl-propionic...)
Show SMILES COc1c(I)cc(CC(C(O)=O)c2ccccc2)cc1I
Show InChI InChI=1S/C16H14I2O3/c1-21-15-13(17)8-10(9-14(15)18)7-12(16(19)20)11-5-3-2-4-6-11/h2-6,8-9,12H,7H2,1H3,(H,19,20)
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n/an/an/a>1.60E+6n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145820
PNG
(3-(4-Hydroxy-3,5-diiodo-phenyl)-propionic acid | C...)
Show SMILES OC(=O)CCc1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C9H8I2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h3-4,14H,1-2H2,(H,12,13)
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n/an/an/a 9.00E+4n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145830
PNG
(3-(4-Hydroxy-3,5-dinitro-phenyl)-2-phenyl-propioni...)
Show SMILES OC(=O)C(Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O)c1ccccc1
Show InChI InChI=1S/C15H12N2O7/c18-14-12(16(21)22)7-9(8-13(14)17(23)24)6-11(15(19)20)10-4-2-1-3-5-10/h1-5,7-8,11,18H,6H2,(H,19,20)
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n/an/an/a>8.00E+6n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145802
PNG
(CHEMBL316156 | N-(4-Methoxy-phenyl)-2,2-dimethyl-p...)
Show SMILES COc1ccc(NC(=O)C(C)(C)C)cc1
Show InChI InChI=1S/C12H17NO2/c1-12(2,3)11(14)13-9-5-7-10(15-4)8-6-9/h5-8H,1-4H3,(H,13,14)
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n/an/an/a>1.00E+5n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145801
PNG
(2-(4-Hydroxy-benzyl)-benzoic acid | CHEMBL83796)
Show SMILES OC(=O)c1ccccc1Cc1ccc(O)cc1
Show InChI InChI=1S/C14H12O3/c15-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)14(16)17/h1-8,15H,9H2,(H,16,17)
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n/an/an/a>7.00E+3n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145809
PNG
(1-Methyl-cyclopropanecarboxylic acid (4-hydroxy-ph...)
Show SMILES CC1(CC1)C(=O)Nc1ccc(O)cc1
Show InChI InChI=1S/C11H13NO2/c1-11(6-7-11)10(14)12-8-2-4-9(13)5-3-8/h2-5,13H,6-7H2,1H3,(H,12,14)
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n/an/an/a 8.40E+3n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145832
PNG
(CHEMBL82673 | Cyclopropyl-(4-methoxy-phenyl)-metha...)
Show SMILES COc1ccc(cc1)C(=O)C1CC1
Show InChI InChI=1S/C11H12O2/c1-13-10-6-4-9(5-7-10)11(12)8-2-3-8/h4-8H,2-3H2,1H3
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n/an/an/a>2.00E+4n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145834
PNG
((4-Methoxy-phenyl)-(1H-pyrrol-2-yl)-methanone | CH...)
Show SMILES COc1ccc(cc1)C(=O)c1ccc[nH]1
Show InChI InChI=1S/C12H11NO2/c1-15-10-6-4-9(5-7-10)12(14)11-3-2-8-13-11/h2-8,13H,1H3
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n/an/an/a>2.00E+4n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145811
PNG
(CHEMBL82702 | N-(4-Methoxy-phenyl)-succinamic acid)
Show SMILES COc1ccc(NC(=O)CCC(O)=O)cc1
Show InChI InChI=1S/C11H13NO4/c1-16-9-4-2-8(3-5-9)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
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n/an/an/a>1.10E+5n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145839
PNG
((4-Amino-phenyl)-phenyl-methanone | CHEMBL314211)
Show SMILES Nc1ccc(cc1)C(=O)c1ccccc1
Show InChI InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2
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n/an/an/a>3.00E+4n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145824
PNG
(4-Amino-N-(5-amino-2-methoxy-phenyl)-benzamide | C...)
Show SMILES COc1ccc(N)cc1NC(=O)c1ccc(N)cc1
Show InChI InChI=1S/C14H15N3O2/c1-19-13-7-6-11(16)8-12(13)17-14(18)9-2-4-10(15)5-3-9/h2-8H,15-16H2,1H3,(H,17,18)
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n/an/an/a>2.00E+4n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145812
PNG
(4,4'-Diaminobenzophenone | Bis-(4-amino-phenyl)-me...)
Show SMILES Nc1ccc(cc1)C(=O)c1ccc(N)cc1
Show InChI InChI=1S/C13H12N2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,14-15H2
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n/an/an/a>2.00E+4n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145829
PNG
(4-Aminobenzoesaeure | 4-aminobenzoic acid | CHEMBL...)
Show SMILES Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
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n/an/an/a>4.00E+4n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50009126
PNG
(5-Fluoro-1H-indole-2-carboxylic acid | 5-fluoroind...)
Show SMILES OC(=O)c1cc2cc(F)ccc2[nH]1
Show InChI InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
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n/an/an/a 2.90E+3n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145814
PNG
(3-(4-Hydroxy-phenyl)-2-phenyl-propionic acid | CHE...)
Show SMILES OC(=O)C(Cc1ccc(O)cc1)c1ccccc1
Show InChI InChI=1S/C15H14O3/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12/h1-9,14,16H,10H2,(H,17,18)
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n/an/an/a>8.00E+6n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145836
PNG
(4-(2-Hydroxyimino-acetylamino)-benzoic acid | CHEM...)
Show SMILES OC(=O)c1ccc(NC(=O)CN=O)cc1
Show InChI InChI=1S/C9H8N2O4/c12-8(5-10-15)11-7-3-1-6(2-4-7)9(13)14/h1-4H,5H2,(H,11,12)(H,13,14)
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n/an/an/a>2.50E+5n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145846
PNG
(2-(3-Chloro-benzoyl)-benzoic acid | CHEMBL84009)
Show SMILES OC(=O)c1ccccc1C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C14H9ClO3/c15-10-5-3-4-9(8-10)13(16)11-6-1-2-7-12(11)14(17)18/h1-8H,(H,17,18)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145804
PNG
(3-(4-Hydroxy-3,5-diiodo-phenyl)-2-phenyl-propionic...)
Show SMILES OC(=O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1
Show InChI InChI=1S/C15H12I2O3/c16-12-7-9(8-13(17)14(12)18)6-11(15(19)20)10-4-2-1-3-5-10/h1-5,7-8,11,18H,6H2,(H,19,20)
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n/an/an/a 1.10E+5n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145817
PNG
(4-(3-Methyl-ureido)-benzoic acid | CHEMBL86007)
Show SMILES CNC(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C9H10N2O3/c1-10-9(14)11-7-4-2-6(3-5-7)8(12)13/h2-5H,1H3,(H,12,13)(H2,10,11,14)
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n/an/an/a>2.10E+5n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145843
PNG
(4-Amino-N-(2-amino-4-methyl-phenyl)-benzamide | CH...)
Show SMILES Cc1ccc(NC(=O)c2ccc(N)cc2)c(N)c1
Show InChI InChI=1S/C14H15N3O/c1-9-2-7-13(12(16)8-9)17-14(18)10-3-5-11(15)6-4-10/h2-8H,15-16H2,1H3,(H,17,18)
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n/an/an/a>2.00E+4n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145806
PNG
(3-(4-Methoxy-phenyl)-2-phenyl-propionic acid | CHE...)
Show SMILES COc1ccc(CC(C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H16O3/c1-19-14-9-7-12(8-10-14)11-15(16(17)18)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,17,18)
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n/an/an/a>8.00E+6n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145815
PNG
(4-(4-Hydroxy-3,5-diiodo-phenyl)-butyric acid | CHE...)
Show SMILES OC(=O)CCCc1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C10H10I2O3/c11-7-4-6(2-1-3-9(13)14)5-8(12)10(7)15/h4-5,15H,1-3H2,(H,13,14)
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n/an/an/a 1.40E+5n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145835
PNG
(4-Hydroxy-3,5-diiodo-benzoic acid | CHEMBL83650)
Show SMILES OC(=O)c1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C7H4I2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
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n/an/an/a 4.20E+5n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145813
PNG
(3-(4-Amino-phenyl)-2-phenyl-propionic acid | CHEMB...)
Show SMILES Nc1ccc(CC(C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C15H15NO2/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)
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n/an/an/a>8.00E+6n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145838
PNG
(2-(4-Methoxy-benzoyl)-benzoic acid | CHEMBL83221)
Show SMILES COc1ccc(cc1)C(=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C15H12O4/c1-19-11-8-6-10(7-9-11)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)
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n/an/an/a 1.00E+3n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145818
PNG
(2-(4-Chloro-benzyl)-benzoic acid | CHEMBL86217)
Show SMILES OC(=O)c1ccccc1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H11ClO2/c15-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)14(16)17/h1-8H,9H2,(H,16,17)
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n/an/an/a>7.00E+3n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145805
PNG
(2-(4-Hydroxy-benzoyl)-benzoic acid | CHEMBL84525)
Show SMILES OC(=O)c1ccccc1C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C14H10O4/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,15H,(H,17,18)
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n/an/an/a 1.60E+3n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145807
PNG
((4-Acetyl-phenoxy)-acetic acid | CHEMBL84623)
Show SMILES CC(=O)c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C10H10O4/c1-7(11)8-2-4-9(5-3-8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)
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n/an/an/a>2.00E+4n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145845
PNG
(2-(4-Hydroxy-benzoyl)-4-methyl-benzoic acid | CHEM...)
Show SMILES Cc1ccc(C(O)=O)c(c1)C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C15H12O4/c1-9-2-7-12(15(18)19)13(8-9)14(17)10-3-5-11(16)6-4-10/h2-8,16H,1H3,(H,18,19)
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n/an/an/a>5.00E+3n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145826
PNG
(3-(4-Chloro-benzoyl)-phthalic acid 1-methyl ester ...)
Show SMILES COC(=O)c1cccc(C(=O)c2ccc(Cl)cc2)c1C(O)=O
Show InChI InChI=1S/C16H11ClO5/c1-22-16(21)12-4-2-3-11(13(12)15(19)20)14(18)9-5-7-10(17)8-6-9/h2-8H,1H3,(H,19,20)
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n/an/an/a>5.00E+3n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145837
PNG
(6-(4-Chloro-benzoyl)-N,N-dimethyl-phthalamic acid ...)
Show SMILES CN(C)C(=O)c1cccc(C(=O)c2ccc(Cl)cc2)c1C(O)=O
Show InChI InChI=1S/C17H14ClNO4/c1-19(2)16(21)13-5-3-4-12(14(13)17(22)23)15(20)10-6-8-11(18)9-7-10/h3-9H,1-2H3,(H,22,23)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145842
PNG
(5-Bromo-2-(4-hydroxy-benzoyl)-benzoic acid | CHEMB...)
Show SMILES OC(=O)c1cc(Br)ccc1C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C14H9BrO4/c15-9-3-6-11(12(7-9)14(18)19)13(17)8-1-4-10(16)5-2-8/h1-7,16H,(H,18,19)
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n/an/an/a>600n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145816
PNG
(1-Methyl-cyclopropanecarboxylic acid (4-methoxy-ph...)
Show SMILES COc1ccc(NC(=O)C2(C)CC2)cc1
Show InChI InChI=1S/C12H15NO2/c1-12(7-8-12)11(14)13-9-3-5-10(15-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,13,14)
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n/an/an/a>6.00E+4n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145821
PNG
(3-(4-Carboxymethoxy-3,5-diiodo-phenyl)-2-phenyl-pr...)
Show SMILES OC(=O)COc1c(I)cc(CC(C(O)=O)c2ccccc2)cc1I
Show InChI InChI=1S/C17H14I2O5/c18-13-7-10(8-14(19)16(13)24-9-15(20)21)6-12(17(22)23)11-4-2-1-3-5-11/h1-5,7-8,12H,6,9H2,(H,20,21)(H,22,23)
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n/an/an/a>8.00E+6n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145823
PNG
(3-(4-Hydroxy-3,5-diiodo-phenyl)-3-phenyl-propionic...)
Show SMILES OC(=O)CC(c1ccccc1)c1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C15H12I2O3/c16-12-6-10(7-13(17)15(12)20)11(8-14(18)19)9-4-2-1-3-5-9/h1-7,11,20H,8H2,(H,18,19)
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n/an/an/a 4.00E+4n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
NS3 Protein


(Hepatitis C virus)
BDBM92631
PNG
((3R)-3-{[(1S)-1-(4-chloro-2-fluoro-3-phenoxyphenyl...)
Show SMILES CC[C@H](N[C@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F
Show InChI InChI=1S/C19H22ClFN2O2/c1-3-16(23-12(2)11-17(22)24)14-9-10-15(20)19(18(14)21)25-13-7-5-4-6-8-13/h4-10,12,16,23H,3,11H2,1-2H3,(H2,22,24)/t12-,16+/m1/s1
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n/an/an/a 2.40E+4n/an/an/an/a25



Astex Pharmaceuticals



Assay Description
The protease activity of the full-length NS3-NS4a and the protease domain were measured using a FRET-based assay using a peptide substrate derived fr...


Nat Chem Biol 8: 920-5 (2012)


Article DOI: 10.1038/nchembio.1081
BindingDB Entry DOI: 10.7270/Q26Q1VVN
More data for this
Ligand-Target Pair
NS3 Protein


(Hepatitis C virus)
BDBM92630
PNG
((3S)-N-(2-aminoethyl)-3-{[(1R)-1-(4-chloro-2-fluor...)
Show SMILES CC[C@@H](N[C@@H](C)CC(=O)NCCN)c1ccc(Cl)c(Oc2ccccc2)c1F
Show InChI InChI=1S/C21H27ClFN3O2/c1-3-18(26-14(2)13-19(27)25-12-11-24)16-9-10-17(22)21(20(16)23)28-15-7-5-4-6-8-15/h4-10,14,18,26H,3,11-13,24H2,1-2H3,(H,25,27)/t14-,18+/m0/s1
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n/an/an/a 22n/an/an/an/a25



Astex Pharmaceuticals



Assay Description
The protease activity of the full-length NS3-NS4a and the protease domain were measured using a FRET-based assay using a peptide substrate derived fr...


Nat Chem Biol 8: 920-5 (2012)


Article DOI: 10.1038/nchembio.1081
BindingDB Entry DOI: 10.7270/Q26Q1VVN
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145840
PNG
(2-(4-Methyl-benzoyl)-benzoic acid | 2-(4-methylben...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C15H12O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)
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PubMed
n/an/an/a 1.60E+3n/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Dissociation constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair