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PubMed code 18811135

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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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Article
PubMed
n/an/a 0.320n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rabbit cathepsin K


J Med Chem 51: 6410-20 (2008)


Article DOI: 10.1021/jm800610j
BindingDB Entry DOI: 10.7270/Q261105F
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19909
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{1-methyl-4...)
Show SMILES CSc1ccc(cc1)-c1cn(C)nc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C20H22F2N4OS/c1-26-12-17(13-3-5-14(28-2)6-4-13)18(25-26)15-7-8-20(21,22)11-16(15)19(27)24-10-9-23/h3-6,12,15-16H,7-8,10-11H2,1-2H3,(H,24,27)/t15-,16-/m1/s1
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PubMed
n/an/a 0.410n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rabbit cathepsin K


J Med Chem 51: 6410-20 (2008)


Article DOI: 10.1021/jm800610j
BindingDB Entry DOI: 10.7270/Q261105F
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50253069
PNG
((1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-(1-m...)
Show SMILES Cn1cc(c(n1)[C@@H]1CCC(F)(F)C[C@H]1C(=O)NC1(CC1)C#N)-c1ccc(cc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H24F2N4O3S/c1-28-12-18(14-3-5-15(6-4-14)32(2,30)31)19(27-28)16-7-8-22(23,24)11-17(16)20(29)26-21(13-25)9-10-21/h3-6,12,16-17H,7-11H2,1-2H3,(H,26,29)/t16-,17-/m1/s1
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PubMed
n/an/a 4.5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rabbit cathepsin K


J Med Chem 51: 6410-20 (2008)


Article DOI: 10.1021/jm800610j
BindingDB Entry DOI: 10.7270/Q261105F
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50253098
PNG
((1R,2R)-5,5-Dichloro-N-(1-cyanocyclopropyl)-2-[4-[...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cn(CC(F)(F)F)nc1[C@@H]1CCC(Cl)(Cl)C[C@H]1C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C23H23Cl2F3N4O3S/c1-36(34,35)15-4-2-14(3-5-15)18-11-32(13-23(26,27)28)31-19(18)16-6-7-22(24,25)10-17(16)20(33)30-21(12-29)8-9-21/h2-5,11,16-17H,6-10,13H2,1H3,(H,30,33)/t16-,17-/m1/s1
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PubMed
n/an/a 6.10n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rabbit cathepsin K


J Med Chem 51: 6410-20 (2008)


Article DOI: 10.1021/jm800610j
BindingDB Entry DOI: 10.7270/Q261105F
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50253097
PNG
((1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-(4-(...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cn(CC(F)(F)F)nc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C23H23F5N4O3S/c1-36(34,35)15-4-2-14(3-5-15)18-11-32(13-23(26,27)28)31-19(18)16-6-7-22(24,25)10-17(16)20(33)30-21(12-29)8-9-21/h2-5,11,16-17H,6-10,13H2,1H3,(H,30,33)/t16-,17-/m1/s1
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PubMed
n/an/a 9.30n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rabbit cathepsin K


J Med Chem 51: 6410-20 (2008)


Article DOI: 10.1021/jm800610j
BindingDB Entry DOI: 10.7270/Q261105F
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50253070
PNG
((1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-(4-(...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cn[nH]c1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C21H22F2N4O3S/c1-31(29,30)14-4-2-13(3-5-14)17-11-25-27-18(17)15-6-7-21(22,23)10-16(15)19(28)26-20(12-24)8-9-20/h2-5,11,15-16H,6-10H2,1H3,(H,25,27)(H,26,28)/t15-,16-/m1/s1
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Article
PubMed
n/an/a 18.6n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rabbit cathepsin K


J Med Chem 51: 6410-20 (2008)


Article DOI: 10.1021/jm800610j
BindingDB Entry DOI: 10.7270/Q261105F
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%