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PubMed code 16451072

Compile data set for download or QSAR
Found 44 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
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19847
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C22H22F2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19847
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C22H22F2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19847
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C22H22F2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19847
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C22H22F2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19845
PNG
((1R,2S)-N-(cyanomethyl)-2-[(Z)-2-[4-(methylsulfany...)
Show SMILES CSc1ccc(\C=C/[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1 |r|
Show InChI InChI=1S/C18H22N2OS/c1-22-16-10-7-14(8-11-16)6-9-15-4-2-3-5-17(15)18(21)20-13-12-19/h6-11,15,17H,2-5,13H2,1H3,(H,20,21)/b9-6-/t15-,17+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19851
PNG
((1R,2R)-5,5-dichloro-N-(cyanomethyl)-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CCC(Cl)(Cl)C[C@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C22H22Cl2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19851
PNG
((1R,2R)-5,5-dichloro-N-(cyanomethyl)-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CCC(Cl)(Cl)C[C@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C22H22Cl2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19844
PNG
((1R,2S)-N-(cyanomethyl)-2-{2-[4-(methylsulfanyl)ph...)
Show SMILES CSc1ccc(CC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1 |r|
Show InChI InChI=1S/C18H24N2OS/c1-22-16-10-7-14(8-11-16)6-9-15-4-2-3-5-17(15)18(21)20-13-12-19/h7-8,10-11,15,17H,2-6,9,13H2,1H3,(H,20,21)/t15-,17+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19846
PNG
((1R,2R)-N-(cyanomethyl)-2-{2-[4-(methylsulfanyl)ph...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CCCC[C@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C22H24N2OS/c1-26-17-12-10-16(11-13-17)18-6-2-3-7-19(18)20-8-4-5-9-21(20)22(25)24-15-14-23/h2-3,6-7,10-13,20-21H,4-5,8-9,15H2,1H3,(H,24,25)/t20-,21+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19852
PNG
((1R,2R,5S)-N-(cyanomethyl)-5-fluoro-2-{2-[4-(methy...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CC[C@H](F)C[C@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C22H23FN2OS/c1-27-17-9-6-15(7-10-17)18-4-2-3-5-19(18)20-11-8-16(23)14-21(20)22(26)25-13-12-24/h2-7,9-10,16,20-21H,8,11,13-14H2,1H3,(H,25,26)/t16-,20-,21+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19853
PNG
((1R,2R,5R)-N-(cyanomethyl)-5-fluoro-2-{2-[4-(methy...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CC[C@@H](F)C[C@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C22H23FN2OS/c1-27-17-9-6-15(7-10-17)18-4-2-3-5-19(18)20-11-8-16(23)14-21(20)22(26)25-13-12-24/h2-7,9-10,16,20-21H,8,11,13-14H2,1H3,(H,25,26)/t16-,20+,21-/m1/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19852
PNG
((1R,2R,5S)-N-(cyanomethyl)-5-fluoro-2-{2-[4-(methy...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CC[C@H](F)C[C@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C22H23FN2OS/c1-27-17-9-6-15(7-10-17)18-4-2-3-5-19(18)20-11-8-16(23)14-21(20)22(26)25-13-12-24/h2-7,9-10,16,20-21H,8,11,13-14H2,1H3,(H,25,26)/t16-,20-,21+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19822
PNG
((1R,2R)-N-(cyanomethyl)-2-({[4-(methylsulfanyl)phe...)
Show SMILES CSc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1 |r|
Show InChI InChI=1S/C17H22N2OS2/c1-21-14-6-8-15(9-7-14)22-12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19843
PNG
((1R,2R)-N-(cyanomethyl)-2-({[4-(methylsulfanyl)ben...)
Show SMILES CSc1ccc(cc1)S(=O)(=O)C[C@@H]1CCCC[C@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C17H22N2O3S2/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1
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n/an/a 5n/an/an/an/a5.522



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19849
PNG
((1S,2S)-N-(cyanomethyl)-5,5-difluoro-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@H]1CCC(F)(F)C[C@@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C22H22F2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m1/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19849
PNG
((1S,2S)-N-(cyanomethyl)-5,5-difluoro-2-{2-[4-(meth...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@H]1CCC(F)(F)C[C@@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C22H22F2N2OS/c1-28-16-8-6-15(7-9-16)17-4-2-3-5-18(17)19-10-11-22(23,24)14-20(19)21(27)26-13-12-25/h2-9,19-20H,10-11,13-14H2,1H3,(H,26,27)/t19-,20+/m1/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19853
PNG
((1R,2R,5R)-N-(cyanomethyl)-5-fluoro-2-{2-[4-(methy...)
Show SMILES CSc1ccc(cc1)-c1ccccc1[C@@H]1CC[C@@H](F)C[C@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C22H23FN2OS/c1-27-17-9-6-15(7-10-17)18-4-2-3-5-19(18)20-11-8-16(23)14-21(20)22(26)25-13-12-24/h2-7,9-10,16,20-21H,8,11,13-14H2,1H3,(H,25,26)/t16-,20+,21-/m1/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19821
PNG
((1R,2R)-N-(cyanomethyl)-2-{[(4-iodophenyl)sulfanyl...)
Show SMILES Ic1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1 |r|
Show InChI InChI=1S/C16H19IN2OS/c17-13-5-7-14(8-6-13)21-11-12-3-1-2-4-15(12)16(20)19-10-9-18/h5-8,12,15H,1-4,10-11H2,(H,19,20)/t12-,15+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19850
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-fluor...)
Show SMILES Fc1ccc(cc1)-c1ccccc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C21H19F3N2O/c22-15-7-5-14(6-8-15)16-3-1-2-4-17(16)18-9-10-21(23,24)13-19(18)20(27)26-12-11-25/h1-8,18-19H,9-10,12-13H2,(H,26,27)/t18-,19+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19824
PNG
((1R,2R)-N-(cyanomethyl)-2-{[(4-hydroxyphenyl)sulfa...)
Show SMILES Oc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1 |r|
Show InChI InChI=1S/C16H20N2O2S/c17-9-10-18-16(20)15-4-2-1-3-12(15)11-21-14-7-5-13(19)6-8-14/h5-8,12,15,19H,1-4,10-11H2,(H,18,20)/t12-,15+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19825
PNG
((1R,2R)-N-(cyanomethyl)-2-{[(4-methoxyphenyl)sulfa...)
Show SMILES COc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1 |r|
Show InChI InChI=1S/C17H22N2O2S/c1-21-14-6-8-15(9-7-14)22-12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19818
PNG
((1R,2R)-N-(cyanomethyl)-2-{[(4-fluorophenyl)sulfan...)
Show SMILES Fc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1 |r|
Show InChI InChI=1S/C16H19FN2OS/c17-13-5-7-14(8-6-13)21-11-12-3-1-2-4-15(12)16(20)19-10-9-18/h5-8,12,15H,1-4,10-11H2,(H,19,20)/t12-,15+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19819
PNG
((1R,2R)-2-{[(4-chlorophenyl)sulfanyl]methyl}-N-(cy...)
Show SMILES Clc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1 |r|
Show InChI InChI=1S/C16H19ClN2OS/c17-13-5-7-14(8-6-13)21-11-12-3-1-2-4-15(12)16(20)19-10-9-18/h5-8,12,15H,1-4,10-11H2,(H,19,20)/t12-,15+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19820
PNG
((1R,2R)-2-{[(4-bromophenyl)sulfanyl]methyl}-N-(cya...)
Show SMILES Brc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1 |r|
Show InChI InChI=1S/C16H19BrN2OS/c17-13-5-7-14(8-6-13)21-11-12-3-1-2-4-15(12)16(20)19-10-9-18/h5-8,12,15H,1-4,10-11H2,(H,19,20)/t12-,15+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19850
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-[2-(4-fluor...)
Show SMILES Fc1ccc(cc1)-c1ccccc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C21H19F3N2O/c22-15-7-5-14(6-8-15)16-3-1-2-4-17(16)18-9-10-21(23,24)13-19(18)20(27)26-12-11-25/h1-8,18-19H,9-10,12-13H2,(H,26,27)/t18-,19+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19823
PNG
((1R,2R)-N-(cyanomethyl)-2-{[(4-methylphenyl)sulfan...)
Show SMILES Cc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1 |r|
Show InChI InChI=1S/C17H22N2OS/c1-13-6-8-15(9-7-13)21-12-14-4-2-3-5-16(14)17(20)19-11-10-18/h6-9,14,16H,2-5,11-12H2,1H3,(H,19,20)/t14-,16+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19826
PNG
((1R,2R)-2-{[(4-aminophenyl)sulfanyl]methyl}-N-(cya...)
Show SMILES Nc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1 |r|
Show InChI InChI=1S/C16H21N3OS/c17-9-10-19-16(20)15-4-2-1-3-12(15)11-21-14-7-5-13(18)6-8-14/h5-8,12,15H,1-4,10-11,18H2,(H,19,20)/t12-,15+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19834
PNG
((1R,2R)-N-(cyanomethyl)-2-{[(2,4-dichlorophenyl)su...)
Show SMILES Clc1ccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c(Cl)c1 |r|
Show InChI InChI=1S/C16H18Cl2N2OS/c17-12-5-6-15(14(18)9-12)22-10-11-3-1-2-4-13(11)16(21)20-8-7-19/h5-6,9,11,13H,1-4,8,10H2,(H,20,21)/t11-,13+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19829
PNG
((1R,2R)-2-{[(3-bromophenyl)sulfanyl]methyl}-N-(cya...)
Show SMILES Brc1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1 |r|
Show InChI InChI=1S/C16H19BrN2OS/c17-13-5-3-6-14(10-13)21-11-12-4-1-2-7-15(12)16(20)19-9-8-18/h3,5-6,10,12,15H,1-2,4,7,9,11H2,(H,19,20)/t12-,15+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19835
PNG
((1R,2R)-N-(cyanomethyl)-2-{[(2,5-dichlorophenyl)su...)
Show SMILES Clc1ccc(Cl)c(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1 |r|
Show InChI InChI=1S/C16H18Cl2N2OS/c17-12-5-6-14(18)15(9-12)22-10-11-3-1-2-4-13(11)16(21)20-8-7-19/h5-6,9,11,13H,1-4,8,10H2,(H,20,21)/t11-,13+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19817
PNG
((1R,2R)-N-(cyanomethyl)-2-[(phenylsulfanyl)methyl]...)
Show SMILES O=C(NCC#N)[C@@H]1CCCC[C@H]1CSc1ccccc1 |r|
Show InChI InChI=1S/C16H20N2OS/c17-10-11-18-16(19)15-9-5-4-6-13(15)12-20-14-7-2-1-3-8-14/h1-3,7-8,13,15H,4-6,9,11-12H2,(H,18,19)/t13-,15+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19828
PNG
((1R,2R)-2-{[(3-chlorophenyl)sulfanyl]methyl}-N-(cy...)
Show SMILES Clc1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1 |r|
Show InChI InChI=1S/C16H19ClN2OS/c17-13-5-3-6-14(10-13)21-11-12-4-1-2-7-15(12)16(20)19-9-8-18/h3,5-6,10,12,15H,1-2,4,7,9,11H2,(H,19,20)/t12-,15+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19838
PNG
((1R,2R)-2-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-...)
Show SMILES O=C(NCC#N)[C@@H]1CCCC[C@H]1CSc1nc2ccccc2s1 |r|
Show InChI InChI=1S/C17H19N3OS2/c18-9-10-19-16(21)13-6-2-1-5-12(13)11-22-17-20-14-7-3-4-8-15(14)23-17/h3-4,7-8,12-13H,1-2,5-6,10-11H2,(H,19,21)/t12-,13+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19833
PNG
((1R,2R)-N-(cyanomethyl)-2-{[(3,5-dichlorophenyl)su...)
Show SMILES Clc1cc(Cl)cc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1 |r|
Show InChI InChI=1S/C16H18Cl2N2OS/c17-12-7-13(18)9-14(8-12)22-10-11-3-1-2-4-15(11)16(21)20-6-5-19/h7-9,11,15H,1-4,6,10H2,(H,20,21)/t11-,15+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19830
PNG
((1R,2R)-N-(cyanomethyl)-2-{[(3-hydroxyphenyl)sulfa...)
Show SMILES Oc1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1 |r|
Show InChI InChI=1S/C16H20N2O2S/c17-8-9-18-16(20)15-7-2-1-4-12(15)11-21-14-6-3-5-13(19)10-14/h3,5-6,10,12,15,19H,1-2,4,7,9,11H2,(H,18,20)/t12-,15+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19827
PNG
((1R,2R)-N-(cyanomethyl)-2-{[(3-fluorophenyl)sulfan...)
Show SMILES Fc1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1 |r|
Show InChI InChI=1S/C16H19FN2OS/c17-13-5-3-6-14(10-13)21-11-12-4-1-2-7-15(12)16(20)19-9-8-18/h3,5-6,10,12,15H,1-2,4,7,9,11H2,(H,19,20)/t12-,15+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19831
PNG
((1R,2R)-N-(cyanomethyl)-2-{[(3-methoxyphenyl)sulfa...)
Show SMILES COc1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1 |r|
Show InChI InChI=1S/C17H22N2O2S/c1-21-14-6-4-7-15(11-14)22-12-13-5-2-3-8-16(13)17(20)19-10-9-18/h4,6-7,11,13,16H,2-3,5,8,10,12H2,1H3,(H,19,20)/t13-,16+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19837
PNG
((1R,2R)-N-(cyanomethyl)-2-[(1H-imidazol-2-ylsulfan...)
Show SMILES O=C(NCC#N)[C@@H]1CCCC[C@H]1CSc1ncc[nH]1 |r|
Show InChI InChI=1S/C13H18N4OS/c14-5-6-15-12(18)11-4-2-1-3-10(11)9-19-13-16-7-8-17-13/h7-8,10-11H,1-4,6,9H2,(H,15,18)(H,16,17)/t10-,11+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19836
PNG
((1R,2R)-N-(cyanomethyl)-2-{[(2,4,5-trichlorophenyl...)
Show SMILES Clc1cc(Cl)c(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1Cl |r|
Show InChI InChI=1S/C16H17Cl3N2OS/c17-12-7-14(19)15(8-13(12)18)23-9-10-3-1-2-4-11(10)16(22)21-6-5-20/h7-8,10-11H,1-4,6,9H2,(H,21,22)/t10-,11+/m0/s1
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Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19839
PNG
((1R,2R)-2-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-N-...)
Show SMILES O=C(NCC#N)[C@@H]1CCCC[C@H]1CSc1nc2ccccc2o1 |r|
Show InChI InChI=1S/C17H19N3O2S/c18-9-10-19-16(21)13-6-2-1-5-12(13)11-23-17-20-14-7-3-4-8-15(14)22-17/h3-4,7-8,12-13H,1-2,5-6,10-11H2,(H,19,21)/t12-,13+/m0/s1
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n/an/a 480n/an/an/an/a5.522



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19841
PNG
((1R,2R)-N-(cyanomethyl)-2-[(1,3-thiazol-2-ylsulfan...)
Show SMILES O=C(NCC#N)[C@@H]1CCCC[C@H]1CSc1nccs1 |r|
Show InChI InChI=1S/C13H17N3OS2/c14-5-6-15-12(17)11-4-2-1-3-10(11)9-19-13-16-7-8-18-13/h7-8,10-11H,1-4,6,9H2,(H,15,17)/t10-,11+/m0/s1
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n/an/a 490n/an/an/an/a5.522



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19832
PNG
((1R,2R)-2-{[(3-aminophenyl)sulfanyl]methyl}-N-(cya...)
Show SMILES Nc1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1 |r|
Show InChI InChI=1S/C16H21N3OS/c17-8-9-19-16(20)15-7-2-1-4-12(15)11-21-14-6-3-5-13(18)10-14/h3,5-6,10,12,15H,1-2,4,7,9,11,18H2,(H,19,20)/t12-,15+/m0/s1
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n/an/a 700n/an/an/an/a5.522



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19842
PNG
((1R,2R)-N-(cyanomethyl)-2-({[5-(pyridin-4-yl)-1,3,...)
Show SMILES O=C(NCC#N)[C@@H]1CCCC[C@H]1CSc1nnc(o1)-c1ccncc1 |r|
Show InChI InChI=1S/C17H19N5O2S/c18-7-10-20-15(23)14-4-2-1-3-13(14)11-25-17-22-21-16(24-17)12-5-8-19-9-6-12/h5-6,8-9,13-14H,1-4,10-11H2,(H,20,23)/t13-,14+/m0/s1
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n/an/a 950n/an/an/an/a5.522



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19840
PNG
((1R,2R)-N-(cyanomethyl)-2-[(pyrimidin-2-ylsulfanyl...)
Show SMILES O=C(NCC#N)[C@@H]1CCCC[C@H]1CSc1ncccn1 |r|
Show InChI InChI=1S/C14H18N4OS/c15-6-9-16-13(19)12-5-2-1-4-11(12)10-20-14-17-7-3-8-18-14/h3,7-8,11-12H,1-2,4-5,9-10H2,(H,16,19)/t11-,12+/m0/s1
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UniChem
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n/an/a 990n/an/an/an/a5.522



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


J Med Chem 49: 1066-79 (2006)


Article DOI: 10.1021/jm051059p
BindingDB Entry DOI: 10.7270/Q2DF6PH3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%