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Compile Data Set for Download or QSAR

Found 183 hits with Last Name = 'ingram' and Initial = 'r'   
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
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23489
PNG
((1R,2S)-2-N-hydroxy-1-N,1-N-dimethyl-1-({4-[(2-met...)
Show SMILES CN(C)C(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C25H27N3O4/c1-16-12-18(20-6-4-5-7-22(20)26-16)15-32-19-10-8-17(9-11-19)13-25(24(30)28(2)3)14-21(25)23(29)27-31/h4-12,21,31H,13-15H2,1-3H3,(H,27,29)/t21-,25+/m1/s1
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 1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23487
PNG
((1S,2R)-1-N-hydroxy-2-({4-[(2-methylquinolin-4-yl)...)
Show SMILES Cc1cc(COc2ccc(C[C@@]3(C[C@@H]3C(=O)NO)C(N)=O)cc2)c2ccccc2n1 |r|
Show InChI InChI=1S/C23H23N3O4/c1-14-10-16(18-4-2-3-5-20(18)25-14)13-30-17-8-6-15(7-9-17)11-23(22(24)28)12-19(23)21(27)26-29/h2-10,19,29H,11-13H2,1H3,(H2,24,28)(H,26,27)/t19-,23+/m1/s1
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 3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23477
PNG
((1R,2R)-2-N-hydroxy-1-{3-[(2-methylquinolin-4-yl)m...)
Show SMILES CC(C)NC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cc(C)nc3ccccc23)c1 |r|
Show InChI InChI=1S/C25H27N3O4/c1-15(2)26-24(30)25(13-21(25)23(29)28-31)18-7-6-8-19(12-18)32-14-17-11-16(3)27-22-10-5-4-9-20(17)22/h4-12,15,21,31H,13-14H2,1-3H3,(H,26,30)(H,28,29)/t21-,25-/m0/s1
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 5 -46.9n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23458
PNG
(hydroxamate deriv., 48 | propan-2-yl (1R,2R)-2-(hy...)
Show SMILES CC(C)OC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cc(C)nc3ccccc23)c1 |r|
Show InChI InChI=1S/C25H26N2O5/c1-15(2)32-24(29)25(13-21(25)23(28)27-30)18-7-6-8-19(12-18)31-14-17-11-16(3)26-22-10-5-4-9-20(17)22/h4-12,15,21,30H,13-14H2,1-3H3,(H,27,28)/t21-,25-/m0/s1
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 8 -45.7n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23484
PNG
(CHEMBL410462 | hydroxamate deriv., 34 | methyl (1R...)
Show SMILES COC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C24H24N2O5/c1-15-11-17(19-5-3-4-6-21(19)25-15)14-31-18-9-7-16(8-10-18)12-24(23(28)30-2)13-20(24)22(27)26-29/h3-11,20,29H,12-14H2,1-2H3,(H,26,27)/t20-,24+/m1/s1
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 8n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23482
PNG
((1R,2R)-1-N-cyclohexyl-2-N-hydroxy-1-{3-[(2-methyl...)
Show SMILES Cc1cc(COc2cccc(c2)[C@]2(C[C@H]2C(=O)NO)C(=O)NC2CCCCC2)c2ccccc2n1 |r|
Show InChI InChI=1S/C28H31N3O4/c1-18-14-19(23-12-5-6-13-25(23)29-18)17-35-22-11-7-8-20(15-22)28(16-24(28)26(32)31-34)27(33)30-21-9-3-2-4-10-21/h5-8,11-15,21,24,34H,2-4,9-10,16-17H2,1H3,(H,30,33)(H,31,32)/t24-,28-/m0/s1
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 9 -45.5n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23456
PNG
(hydroxamate deriv., 44 | methyl (1R,2R)-1-{3-[(3,4...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2ccc(Cl)c(Cl)c2)c1 |r|
Show InChI InChI=1S/C19H17Cl2NO5/c1-26-18(24)19(9-14(19)17(23)22-25)12-3-2-4-13(8-12)27-10-11-5-6-15(20)16(21)7-11/h2-8,14,25H,9-10H2,1H3,(H,22,23)/t14-,19-/m0/s1
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 11 -45.0n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23480
PNG
((1R,2R)-2-N-hydroxy-1-{3-[(2-methylquinolin-4-yl)m...)
Show SMILES Cc1cc(COc2cccc(c2)[C@]2(C[C@H]2C(=O)NO)C(=O)Nc2ccccc2)c2ccccc2n1 |r|
Show InChI InChI=1S/C28H25N3O4/c1-18-14-19(23-12-5-6-13-25(23)29-18)17-35-22-11-7-8-20(15-22)28(16-24(28)26(32)31-34)27(33)30-21-9-3-2-4-10-21/h2-15,24,34H,16-17H2,1H3,(H,30,33)(H,31,32)/t24-,28-/m0/s1
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 11 -45.0n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23454
PNG
(CHEMBL270558 | hydroxamate deriv., 26 | methyl (1R...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cc(C)nc3ccccc23)c1 |r|
Show InChI InChI=1S/C23H22N2O5/c1-14-10-15(18-8-3-4-9-20(18)24-14)13-30-17-7-5-6-16(11-17)23(22(27)29-2)12-19(23)21(26)25-28/h3-11,19,28H,12-13H2,1-2H3,(H,25,26)/t19-,23-/m0/s1
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 12 -44.8n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM12311
PNG
((1R,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxop...)
Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1
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 14 -45.6n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23488
PNG
((1R,2S)-2-N-hydroxy-1-N-methyl-1-({4-[(2-methylqui...)
Show SMILES CNC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C24H25N3O4/c1-15-11-17(19-5-3-4-6-21(19)26-15)14-31-18-9-7-16(8-10-18)12-24(23(29)25-2)13-20(24)22(28)27-30/h3-11,20,30H,12-14H2,1-2H3,(H,25,29)(H,27,28)/t20-,24+/m1/s1
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 14n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM12287
PNG
(SCH 491762 | tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C29H46N4O6/c1-28(2,3)39-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-18-20(29(18,4)5)22(33)25(36)31-19(23(34)24(30)35)14-16-10-9-11-16/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18-,19?,20-,21-,22-/m0/s1
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 15 -45.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23476
PNG
(ethyl (1R,2R)-2-(hydroxycarbamoyl)-1-{3-[(2-methyl...)
Show SMILES CCOC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cc(C)nc3ccccc23)c1 |r|
Show InChI InChI=1S/C24H24N2O5/c1-3-30-23(28)24(13-20(24)22(27)26-29)17-7-6-8-18(12-17)31-14-16-11-15(2)25-21-10-5-4-9-19(16)21/h4-12,20,29H,3,13-14H2,1-2H3,(H,26,27)/t20-,24-/m0/s1
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 16 -44.0n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23464
PNG
(hydroxamate deriv., 56 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2ccc(cc2)C(F)(F)F)c1 |r|
Show InChI InChI=1S/C20H18F3NO5/c1-28-18(26)19(10-16(19)17(25)24-27)14-3-2-4-15(9-14)29-11-12-5-7-13(8-6-12)20(21,22)23/h2-9,16,27H,10-11H2,1H3,(H,24,25)/t16-,19-/m0/s1
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 18 -43.8n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17886
PNG
(3-{[(1S,5R)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(Cl)Cl)C(C)(C)C |r|
Show InChI InChI=1S/C25H39Cl2N5O5/c1-23(2,3)18(30-22(37)31-24(4,5)6)21(36)32-11-13-15(25(13,26)27)16(32)20(35)29-14(17(33)19(28)34)10-12-8-7-9-12/h12-16,18H,7-11H2,1-6H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t13-,14?,15-,16?,18?/m0/s1
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 19n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17898
PNG
(Ketoamide inhibitor, 35 | N-{1-[(1R,5S)-2-[(1-carb...)
Show SMILES CC(C)C(NC(C)=O)C(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C29H47N5O6/c1-14(2)20(31-15(3)35)25(38)33-23(28(4,5)6)27(40)34-13-17-19(29(17,7)8)21(34)26(39)32-18(22(36)24(30)37)12-16-10-9-11-16/h14,16-21,23H,9-13H2,1-8H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)/t17-,18?,19-,20?,21?,23?/m0/s1
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 38n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23465
PNG
(hydroxamate deriv., 57 | methyl (1R,2R)-1-{3-[(4-c...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2ccc(Cl)cc2)c1 |r|
Show InChI InChI=1S/C19H18ClNO5/c1-25-18(23)19(10-16(19)17(22)21-24)13-3-2-4-15(9-13)26-11-12-5-7-14(20)8-6-12/h2-9,16,24H,10-11H2,1H3,(H,21,22)/t16-,19-/m0/s1
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 50 -41.3n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17884
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1(F)F)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C26H41F2N5O5/c1-23(2,3)18(31-22(38)32-24(4,5)6)21(37)33-11-13-15(25(13,7)8)16(33)20(36)30-14(17(34)19(29)35)9-12-10-26(12,27)28/h12-16,18H,9-11H2,1-8H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t12?,13-,14?,15-,16?,18?/m0/s1
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 50n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23470
PNG
(hydroxamate deriv., 62 | methyl (1R,2R)-1-[3-(2-{3...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCCc2cccc(\C=C/C=C)c2)c1 |r|
Show InChI InChI=1S/C24H25NO5/c1-3-4-7-17-8-5-9-18(14-17)12-13-30-20-11-6-10-19(15-20)24(23(27)29-2)16-21(24)22(26)25-28/h3-11,14-15,21,28H,1,12-13,16H2,2H3,(H,25,26)/b7-4-/t21-,24-/m0/s1
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 50 -41.3n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17875
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-2-cy...)
Show SMILES CCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(N)=O |r|
Show InChI InChI=1S/C27H45N5O5/c1-7-11-17(21(33)22(28)34)29-23(35)20-18-16(27(18,5)6)14-32(20)24(36)19(15-12-9-8-10-13-15)30-25(37)31-26(2,3)4/h15-20H,7-14H2,1-6H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t16-,17?,18-,19?,20?/m0/s1
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 54 -42.2n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM12297
PNG
(1,1-Dimethylethyl-[1(S)-[[(1R,5S)-2(S)-[[[3-amino-...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C26H42N4O6/c1-24(2,3)19(29-23(35)36-25(4,5)6)22(34)30-12-14-16(26(14,7)8)17(30)21(33)28-15(11-13-9-10-13)18(31)20(27)32/h13-17,19H,9-12H2,1-8H3,(H2,27,32)(H,28,33)(H,29,35)/t14-,15?,16-,17-,19+/m0/s1
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 57 -42.0n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17896
PNG
(Ketoamide inhibitor, 33 | propan-2-yl N-{2-[(1R,5S...)
Show SMILES CC(C)OC(=O)NC(C1CCCCC1)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C27H42N4O6/c1-14(2)37-26(36)30-20(16-8-6-5-7-9-16)25(35)31-13-17-19(27(17,3)4)21(31)24(34)29-18(12-15-10-11-15)22(32)23(28)33/h14-21H,5-13H2,1-4H3,(H2,28,33)(H,29,34)(H,30,36)/t17-,18?,19-,20?,21?/m0/s1
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 60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23469
PNG
(hydroxamate deriv., 61 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCCc2ccc3ccccc3c2)c1 |r|
Show InChI InChI=1S/C24H23NO5/c1-29-23(27)24(15-21(24)22(26)25-28)19-7-4-8-20(14-19)30-12-11-16-9-10-17-5-2-3-6-18(17)13-16/h2-10,13-14,21,28H,11-12,15H2,1H3,(H,25,26)/t21-,24-/m0/s1
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 60 -40.8n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9727
PNG
(2-methylpropyl N-[(S)-{[(1S)-1-({1-[({[(S)-carbamo...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C35H54N6O8/c1-6-13-25(30(43)34(47)37-19-27(42)40-28(31(36)44)23-14-9-7-10-15-23)38-32(45)26(18-21(2)3)39-33(46)29(24-16-11-8-12-17-24)41-35(48)49-20-22(4)5/h7,9-10,14-15,21-22,24-26,28-29H,6,8,11-13,16-20H2,1-5H3,(H2,36,44)(H,37,47)(H,38,45)(H,39,46)(H,40,42)(H,41,48)/t25?,26-,28-,29-/m0/s1
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 66n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17897
PNG
(Ketoamide inhibitor, 34 | N-{2-[(1R,5S)-2-[(1-carb...)
Show SMILES CC(C)C(NC(C)=O)C(=O)NC(C1CCCCC1)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C30H47N5O6/c1-15(2)22(32-16(3)36)27(39)34-23(18-9-7-6-8-10-18)29(41)35-14-19-21(30(19,4)5)24(35)28(40)33-20(13-17-11-12-17)25(37)26(31)38/h15,17-24H,6-14H2,1-5H3,(H2,31,38)(H,32,36)(H,33,40)(H,34,39)/t19-,20?,21-,22?,23?,24?/m0/s1
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 68n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23471
PNG
(hydroxamate deriv., 63 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(Oc2ccc3ccccc3c2)c1 |r|
Show InChI InChI=1S/C22H19NO5/c1-27-21(25)22(13-19(22)20(24)23-26)16-7-4-8-17(12-16)28-18-10-9-14-5-2-3-6-15(14)11-18/h2-12,19,26H,13H2,1H3,(H,23,24)/t19-,22-/m0/s1
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 70 -40.4n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23463
PNG
(hydroxamate deriv., 55 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cccc(c2)C(F)(F)F)c1 |r|
Show InChI InChI=1S/C20H18F3NO5/c1-28-18(26)19(10-16(19)17(25)24-27)13-5-3-7-15(9-13)29-11-12-4-2-6-14(8-12)20(21,22)23/h2-9,16,27H,10-11H2,1H3,(H,24,25)/t16-,19-/m0/s1
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 70 -40.4n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23466
PNG
(hydroxamate deriv., 58 | methyl (1R,2R)-1-{3-[(3-f...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cccc(F)c2)c1 |r|
Show InChI InChI=1S/C19H18FNO5/c1-25-18(23)19(10-16(19)17(22)21-24)13-5-3-7-15(9-13)26-11-12-4-2-6-14(20)8-12/h2-9,16,24H,10-11H2,1H3,(H,21,22)/t16-,19-/m0/s1
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 80 -40.1n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23497
PNG
((1R,2S)-1-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-2-N...)
Show SMILES CC#CCOc1ccc(C[C@@]2(C[C@@H]2C(=O)NO)C(N)=O)cc1 |r|
Show InChI InChI=1S/C16H18N2O4/c1-2-3-8-22-12-6-4-11(5-7-12)9-16(15(17)20)10-13(16)14(19)18-21/h4-7,13,21H,8-10H2,1H3,(H2,17,20)(H,18,19)/t13-,16+/m1/s1
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 80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9731
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbon...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C35H53N5O9/c1-7-14-24(29(42)32(45)36-20-26(41)39-28(33(46)47)23-17-12-9-13-18-23)37-30(43)25(19-21(2)3)38-31(44)27(22-15-10-8-11-16-22)40-34(48)49-35(4,5)6/h9,12-13,17-18,21-22,24-25,27-28H,7-8,10-11,14-16,19-20H2,1-6H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t24?,25-,27-,28-/m0/s1
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 98n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17882
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(C1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C26H43N5O5/c1-24(2,3)19(29-23(36)30-25(4,5)6)22(35)31-12-14-15(26(14,7)8)17(31)21(34)28-16(13-10-9-11-13)18(32)20(27)33/h13-17,19H,9-12H2,1-8H3,(H2,27,33)(H,28,34)(H2,29,30,36)/t14-,15-,16?,17?,19?/m0/s1
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 100 -40.6n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23478
PNG
((1R,2R)-2-N-hydroxy-1-N-methyl-1-{3-[(2-methylquin...)
Show SMILES CNC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cc(C)nc3ccccc23)c1 |r|
Show InChI InChI=1S/C23H23N3O4/c1-14-10-15(18-8-3-4-9-20(18)25-14)13-30-17-7-5-6-16(11-17)23(22(28)24-2)12-19(23)21(27)26-29/h3-11,19,29H,12-13H2,1-2H3,(H,24,28)(H,26,27)/t19-,23-/m0/s1
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 100 -39.6n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17893
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3-me...)
Show SMILES CC(C)C(NC(=O)NC(C)(C)C)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C25H41N5O5/c1-12(2)17(28-23(35)29-24(3,4)5)22(34)30-11-14-16(25(14,6)7)18(30)21(33)27-15(10-13-8-9-13)19(31)20(26)32/h12-18H,8-11H2,1-7H3,(H2,26,32)(H,27,33)(H2,28,29,35)/t14-,15?,16-,17?,18?/m0/s1
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 100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23462
PNG
(hydroxamate deriv., 54 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cccc(OC)c2)c1 |r|
Show InChI InChI=1S/C20H21NO6/c1-25-15-7-3-5-13(9-15)12-27-16-8-4-6-14(10-16)20(19(23)26-2)11-17(20)18(22)21-24/h3-10,17,24H,11-12H2,1-2H3,(H,21,22)/t17-,20-/m0/s1
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 110 -39.3n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17885
PNG
(3-{[(1R,5S)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC(F)(F)C1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C27H43F2N5O5/c1-24(2,3)19(32-23(39)33-25(4,5)6)22(38)34-12-14-16(26(14,7)8)17(34)21(37)31-15(18(35)20(30)36)9-13-10-27(28,29)11-13/h13-17,19H,9-12H2,1-8H3,(H2,30,36)(H,31,37)(H2,32,33,39)/t14-,15?,16-,17?,19?/m0/s1
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 115n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50136003
PNG
((S)-4-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C35H58N6O12S/c1-6-19(4)29(34(51)39-24(15-21-10-8-7-9-11-21)31(48)40-26(17-54)35(52)53)41-33(50)23(14-18(2)3)38-30(47)22(12-13-27(43)44)37-32(49)25(16-28(45)46)36-20(5)42/h18-19,21-26,29,54H,6-17H2,1-5H3,(H,36,42)(H,37,49)(H,38,47)(H,39,51)(H,40,48)(H,41,50)(H,43,44)(H,45,46)(H,52,53)/t19-,22-,23+,24+,25+,26+,29+/m1/s1
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 120n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding constant against hepatitis C virus (HCV) protease

J Med Chem 46: 5360-4 (2003)


Article DOI: 10.1021/jm030040o
BindingDB Entry DOI: 10.7270/Q20001J6
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9729
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-met...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C35H53N5O9/c1-6-13-25(30(42)33(45)36-19-27(41)39-29(34(46)47)24-16-11-8-12-17-24)37-31(43)26(18-21(2)3)38-32(44)28(23-14-9-7-10-15-23)40-35(48)49-20-22(4)5/h8,11-12,16-17,21-23,25-26,28-29H,6-7,9-10,13-15,18-20H2,1-5H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t25?,26-,28-,29-/m0/s1
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 120n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23490
PNG
(hydroxamate deriv., 81 | methyl (1R,2S)-1-({4-[(3,...)
Show SMILES COC(=O)[C@@]1(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C20H19Cl2NO5/c1-27-19(25)20(10-15(20)18(24)23-26)9-12-2-5-14(6-3-12)28-11-13-4-7-16(21)17(22)8-13/h2-8,15,26H,9-11H2,1H3,(H,23,24)/t15-,20+/m1/s1
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 130n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50136004
PNG
((S)-2-[(S)-2-((R)-2-{(S)-2-[(R)-2-((S)-2-Acetylami...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@H](C)CC)C(O)=O
Show InChI InChI=1S/C37H62N6O12/c1-7-12-25(37(54)55)40-33(50)27(18-23-13-10-9-11-14-23)42-36(53)31(21(5)8-2)43-35(52)26(17-20(3)4)41-32(49)24(15-16-29(45)46)39-34(51)28(19-30(47)48)38-22(6)44/h20-21,23-28,31H,7-19H2,1-6H3,(H,38,44)(H,39,51)(H,40,50)(H,41,49)(H,42,53)(H,43,52)(H,45,46)(H,47,48)(H,54,55)/t21-,24-,25+,26+,27+,28+,31+/m1/s1
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 130n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding constant against hepatitis C virus (HCV) protease

J Med Chem 46: 5360-4 (2003)


Article DOI: 10.1021/jm030040o
BindingDB Entry DOI: 10.7270/Q20001J6
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23459
PNG
((1R,2R)-1-N-benzyl-2-N-hydroxy-1-{3-[(2-methylquin...)
Show SMILES Cc1cc(COc2cccc(c2)[C@]2(C[C@H]2C(=O)NO)C(=O)NCc2ccccc2)c2ccccc2n1 |r|
Show InChI InChI=1S/C29H27N3O4/c1-19-14-21(24-12-5-6-13-26(24)31-19)18-36-23-11-7-10-22(15-23)29(16-25(29)27(33)32-35)28(34)30-17-20-8-3-2-4-9-20/h2-15,25,35H,16-18H2,1H3,(H,30,34)(H,32,33)/t25-,29-/m0/s1
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 140 -38.7n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17887
PNG
(3-{[(1S,5R)-3-{2-[(tert-butylcarbamoyl)amino]-3,3-...)
Show SMILES CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(F)F)C(C)(C)C |r|
Show InChI InChI=1S/C25H39F2N5O5/c1-23(2,3)18(30-22(37)31-24(4,5)6)21(36)32-11-13-15(25(13,26)27)16(32)20(35)29-14(17(33)19(28)34)10-12-8-7-9-12/h12-16,18H,7-11H2,1-6H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t13-,14?,15-,16?,18?/m0/s1
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 140n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23473
PNG
(hydroxamate deriv., 65 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(Oc2ccc(C)cc2)c1 |r|
Show InChI InChI=1S/C19H19NO5/c1-12-6-8-14(9-7-12)25-15-5-3-4-13(10-15)19(18(22)24-2)11-16(19)17(21)20-23/h3-10,16,23H,11H2,1-2H3,(H,20,21)/t16-,19-/m0/s1
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 140 -38.7n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23452
PNG
(hydroxamate deriv., 4 | methyl (1S,2S)-1-[3-(benzy...)
Show SMILES COC(=O)[C@]1(C[C@@H]1C(=O)NO)c1cccc(OCc2ccccc2)c1 |r|
Show InChI InChI=1S/C19H19NO5/c1-24-18(22)19(11-16(19)17(21)20-23)14-8-5-9-15(10-14)25-12-13-6-3-2-4-7-13/h2-10,16,23H,11-12H2,1H3,(H,20,21)/t16-,19-/m1/s1
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 190 -38.0n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17876
PNG
(Ketoamide inhibitor, 5 | tert-butyl N-{1-[(1R,5S)-...)
Show SMILES CCCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O |r|
Show InChI InChI=1S/C25H42N4O6/c1-10-11-14(17(30)19(26)31)27-20(32)16-15-13(25(15,8)9)12-29(16)21(33)18(23(2,3)4)28-22(34)35-24(5,6)7/h13-16,18H,10-12H2,1-9H3,(H2,26,31)(H,27,32)(H,28,34)/t13-,14?,15-,16?,18?/m0/s1
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 220 -38.6n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM17895
PNG
(Ketoamide inhibitor, 32 | ethyl N-{2-[(1R,5S)-2-[(...)
Show SMILES CCOC(=O)NC(C1CCCCC1)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C |r|
Show InChI InChI=1S/C26H40N4O6/c1-4-36-25(35)29-19(15-8-6-5-7-9-15)24(34)30-13-16-18(26(16,2)3)20(30)23(33)28-17(12-14-10-11-14)21(31)22(27)32/h14-20H,4-13H2,1-3H3,(H2,27,32)(H,28,33)(H,29,35)/t16-,17?,18-,19?,20?/m0/s1
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 230n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

J Med Chem 50: 2310-8 (2007)


Article DOI: 10.1021/jm060173k
BindingDB Entry DOI: 10.7270/Q27D2SDK
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23472
PNG
(hydroxamate deriv., 64 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(Oc2ccccc2C)c1 |r|
Show InChI InChI=1S/C19H19NO5/c1-12-6-3-4-9-16(12)25-14-8-5-7-13(10-14)19(18(22)24-2)11-15(19)17(21)20-23/h3-10,15,23H,11H2,1-2H3,(H,20,21)/t15-,19-/m0/s1
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 240 -37.4n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23491
PNG
(hydroxamate deriv., 82 | methyl (1R,2S)-1-({4-[(2-...)
Show SMILES COC(=O)[C@@]1(Cc2ccc(OCc3ccccc3Cl)cc2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C20H20ClNO5/c1-26-19(24)20(11-16(20)18(23)22-25)10-13-6-8-15(9-7-13)27-12-14-4-2-3-5-17(14)21/h2-9,16,25H,10-12H2,1H3,(H,22,23)/t16-,20+/m1/s1
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 260n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9725
PNG
(2-methylpropyl N-[(S)-{[(1S)-1-({1-[({[(1S)-1-carb...)
Show SMILES CCCC[C@H](NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(N)=O |r|
Show InChI InChI=1S/C33H58N6O8/c1-7-9-16-24(29(34)42)36-26(40)18-35-32(45)28(41)23(13-8-2)37-30(43)25(17-20(3)4)38-31(44)27(22-14-11-10-12-15-22)39-33(46)47-19-21(5)6/h20-25,27H,7-19H2,1-6H3,(H2,34,42)(H,35,45)(H,36,40)(H,37,43)(H,38,44)(H,39,46)/t23?,24-,25-,27-/m0/s1
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 280n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))		BDBM23468
PNG
(hydroxamate deriv., 60 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCCc2ccccc2)c1 |r|
Show InChI InChI=1S/C20H21NO5/c1-25-19(23)20(13-17(20)18(22)21-24)15-8-5-9-16(12-15)26-11-10-14-6-3-2-4-7-14/h2-9,12,17,24H,10-11,13H2,1H3,(H,21,22)/t17-,20-/m0/s1
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 290 -36.9n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...

J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM9726
PNG
((2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-met...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@@H](C1CCCC1)C(O)=O |r|
Show InChI InChI=1S/C34H57N5O9/c1-6-12-24(29(41)32(44)35-18-26(40)38-28(33(45)46)23-15-10-11-16-23)36-30(42)25(17-20(2)3)37-31(43)27(22-13-8-7-9-14-22)39-34(47)48-19-21(4)5/h20-25,27-28H,6-19H2,1-5H3,(H,35,44)(H,36,42)(H,37,43)(H,38,40)(H,39,47)(H,45,46)/t24?,25-,27-,28-/m0/s1
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 330n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...

Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair
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