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Compile Data Set for Download or QSAR

Found 719 hits with Last Name = 'oballa' and Initial = 'rm'   
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


(Homo sapiens (Human))
BDBM50095493
PNG
(CHEMBL276169 | N-(1-Cyano-azetidin-3-ylmethyl)-ben...)
Show SMILES O=S(=O)(NCC1CN(C1)C#N)c1ccccc1
Show InChI InChI=1S/C11H13N3O2S/c12-9-14-7-10(8-14)6-13-17(15,16)11-4-2-1-3-5-11/h1-5,10,13H,6-8H2
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20n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human cathepsin K


J Med Chem 44: 94-104 (2001)


BindingDB Entry DOI: 10.7270/Q2DV1J4R
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50095489
PNG
(CHEMBL275080 | N-(1-Cyano-pyrrolidin-3-yl)-benzene...)
Show SMILES O=S(=O)(NC1CCN(C1)C#N)c1ccccc1
Show InChI InChI=1S/C11H13N3O2S/c12-9-14-7-6-10(8-14)13-17(15,16)11-4-2-1-3-5-11/h1-5,10,13H,6-8H2
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90n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human cathepsin K


J Med Chem 44: 94-104 (2001)


BindingDB Entry DOI: 10.7270/Q2DV1J4R
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50095491
PNG
((1-Cyano-pyrrolidin-3-yl)-carbamic acid benzyl est...)
Show SMILES O=C(NC1CCN(C1)C#N)OCc1ccccc1
Show InChI InChI=1S/C13H15N3O2/c14-10-16-7-6-12(8-16)15-13(17)18-9-11-4-2-1-3-5-11/h1-5,12H,6-9H2,(H,15,17)
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140n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human cathepsin K


J Med Chem 44: 94-104 (2001)


BindingDB Entry DOI: 10.7270/Q2DV1J4R
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50095488
PNG
(1,3-Dihydro-pyrrolo[3,4-b]quinoline-2-carbonitrile...)
Show SMILES N#CN1Cc2cc3ccccc3nc2C1
Show InChI InChI=1S/C12H9N3/c13-8-15-6-10-5-9-3-1-2-4-11(9)14-12(10)7-15/h1-5H,6-7H2
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380n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human cathepsin K


J Med Chem 44: 94-104 (2001)


BindingDB Entry DOI: 10.7270/Q2DV1J4R
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19908
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-methyl-4...)
Show SMILES CSc1ccc(cc1)-c1nc(C)sc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C20H21F2N3OS2/c1-12-25-17(13-3-5-14(27-2)6-4-13)18(28-12)15-7-8-20(21,22)11-16(15)19(26)24-10-9-23/h3-6,15-16H,7-8,10-11H2,1-2H3,(H,24,26)/t15-,16-/m1/s1
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n/an/a 0.100n/a 17n/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 ...


Bioorg Med Chem Lett 17: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50255925
PNG
(CHEMBL474438 | N-((S)-4-fluoro-4-methyl-1-oxo-1-((...)
Show SMILES CC(C)(F)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C26H29FN4O6S/c1-26(2,27)15-19(30-25(34)22-14-17-8-3-4-10-21(17)37-22)24(33)29-18-9-7-13-31(16-20(18)32)38(35,36)23-11-5-6-12-28-23/h3-6,8,10-12,14,18-19H,7,9,13,15-16H2,1-2H3,(H,29,33)(H,30,34)/t18-,19-/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 19: 675-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.053
BindingDB Entry DOI: 10.7270/Q21V5DVM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM50169425
PNG
(CHEMBL3341983 | US9481677, 44)
Show SMILES Nc1noc2ccc(cc12)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C21H12ClF2N5O4S2/c22-11-2-4-16(12(6-11)10-1-3-17-13(5-10)20(25)28-33-17)32-18-7-15(24)19(8-14(18)23)35(30,31)29-21-26-9-27-34-21/h1-9H,(H2,25,28)(H,26,27,29)
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n/an/a 0.200n/an/an/an/an/an/a



Xenon Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 channel in mouse CAD cells by whole-cell patch clamp assay


ACS Med Chem Lett 7: 277-82 (2016)


BindingDB Entry DOI: 10.7270/Q2J1052W
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19489
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NCC#N |r|
Show InChI InChI=1S/C23H26F3N3O3S/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,31)32/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19908
PNG
((1R,2R)-N-(cyanomethyl)-5,5-difluoro-2-{2-methyl-4...)
Show SMILES CSc1ccc(cc1)-c1nc(C)sc1[C@@H]1CCC(F)(F)C[C@H]1C(=O)NCC#N |r|
Show InChI InChI=1S/C20H21F2N3OS2/c1-12-25-17(13-3-5-14(27-2)6-4-13)18(28-12)15-7-8-20(21,22)11-16(15)19(26)24-10-9-23/h3-6,15-16H,7-8,10-11H2,1-2H3,(H,24,26)/t15-,16-/m1/s1
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n/an/a 0.200n/a 17n/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 ...


Bioorg Med Chem Lett 17: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306304
PNG
((S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)C(C)(C)O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C27H31F4N3O2/c1-24(2,28)15-21(23(35)34-26(16-32)13-14-26)33-22(27(29,30)31)19-7-5-17(6-8-19)18-9-11-20(12-10-18)25(3,4)36/h5-12,21-22,33,36H,13-15H2,1-4H3,(H,34,35)/t21-,22-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 19: 675-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.053
BindingDB Entry DOI: 10.7270/Q21V5DVM
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19489
PNG
((2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifl...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NCC#N |r|
Show InChI InChI=1S/C23H26F3N3O3S/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,31)32/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM254126
PNG
(US9481677, 98)
Show SMILES CN(C)c1noc2ccc(cc12)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C23H16ClF2N5O4S2/c1-31(2)22-15-7-12(3-5-19(15)35-29-22)14-8-13(24)4-6-18(14)34-20-9-17(26)21(10-16(20)25)37(32,33)30-23-27-11-28-36-23/h3-11H,1-2H3,(H,27,28,30)
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US Patent
n/an/a 0.200n/an/an/an/an/an/a



XENON PHARMACEUTICALS INC.

US Patent


Assay Description
Patch voltage clamp electrophysiology allows for the direct measurement and quantification of block of voltage-gated sodium channels (Nav's), and...


US Patent US9481677 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BQT
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50255753
PNG
(CHEMBL481611 | MK-0822 | Odanacatib)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306309
PNG
(1-(4'-((S)-1-((S)-1-(1-cyanocyclopropylamino)-4-fl...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(N)=O)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C28H30F4N4O2/c1-25(2,29)15-21(23(37)36-26(16-33)11-12-26)35-22(28(30,31)32)19-5-3-17(4-6-19)18-7-9-20(10-8-18)27(13-14-27)24(34)38/h3-10,21-22,35H,11-15H2,1-2H3,(H2,34,38)(H,36,37)/t21-,22-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306307
PNG
((S)-2-((S)-1-(4'-((S)-1-amino-1-oxopropan-2-yl)bip...)
Show SMILES C[C@H](C(N)=O)c1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](CC(C)(C)F)C(=O)NC1(CC1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C27H30F4N4O2/c1-16(23(33)36)17-4-6-18(7-5-17)19-8-10-20(11-9-19)22(27(29,30)31)34-21(14-25(2,3)28)24(37)35-26(15-32)12-13-26/h4-11,16,21-22,34H,12-14H2,1-3H3,(H2,33,36)(H,35,37)/t16-,21-,22-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306306
PNG
((S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)C1(O)CC1)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C27H29F4N3O2/c1-24(2,28)15-21(23(35)34-25(16-32)11-12-25)33-22(27(29,30)31)19-5-3-17(4-6-19)18-7-9-20(10-8-18)26(36)13-14-26/h3-10,21-22,33,36H,11-15H2,1-2H3,(H,34,35)/t21-,22-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50233032
PNG
((S)-4,4-difluoro-2-[(S)-2,2,2-trifluoro-1-(4'-meth...)
Show SMILES CC(F)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
Show InChI InChI=1S/C28H30F5N3O3S/c1-26(29,30)15-23(25(37)36-27(16-34,20-9-10-20)21-11-12-21)35-24(28(31,32)33)19-5-3-17(4-6-19)18-7-13-22(14-8-18)40(2,38)39/h3-8,13-14,20-21,23-24,35H,9-12,15H2,1-2H3,(H,36,37)/t23-,24-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.2 (Nav1.2)


(Homo sapiens (Human))
BDBM50118514
PNG
(CHEMBL3617063 | US9481677, 38)
Show SMILES Nc1nc2cc(ccc2[nH]1)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C21H13ClF2N6O3S2/c22-11-2-4-17(12(6-11)10-1-3-15-16(5-10)29-20(25)28-15)33-18-7-14(24)19(8-13(18)23)35(31,32)30-21-26-9-27-34-21/h1-9H,(H3,25,28,29)(H,26,27,30)
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Xenon Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human Nav1.2 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -35 mV by...


ACS Med Chem Lett 7: 277-82 (2016)


BindingDB Entry DOI: 10.7270/Q2J1052W
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


(Homo sapiens (Human))
BDBM50306305
PNG
((S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cn1)C1(O)CC1)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C26H28F4N4O2/c1-23(2,27)13-20(22(35)34-24(15-31)9-10-24)33-21(26(28,29)30)17-5-3-16(4-6-17)19-8-7-18(14-32-19)25(36)11-12-25/h3-8,14,20-21,33,36H,9-13H2,1-2H3,(H,34,35)/t20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50118514
PNG
(CHEMBL3617063 | US9481677, 38)
Show SMILES Nc1nc2cc(ccc2[nH]1)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C21H13ClF2N6O3S2/c22-11-2-4-17(12(6-11)10-1-3-15-16(5-10)29-20(25)28-15)33-18-7-14(24)19(8-13(18)23)35(31,32)30-21-26-9-27-34-21/h1-9H,(H3,25,28,29)(H,26,27,30)
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Xenon Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by...


ACS Med Chem Lett 7: 277-82 (2016)


BindingDB Entry DOI: 10.7270/Q2J1052W
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50118514
PNG
(CHEMBL3617063 | US9481677, 38)
Show SMILES Nc1nc2cc(ccc2[nH]1)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C21H13ClF2N6O3S2/c22-11-2-4-17(12(6-11)10-1-3-15-16(5-10)29-20(25)28-15)33-18-7-14(24)19(8-13(18)23)35(31,32)30-21-26-9-27-34-21/h1-9H,(H3,25,28,29)(H,26,27,30)
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XENON PHARMACEUTICALS INC.

US Patent


Assay Description
Patch voltage clamp electrophysiology allows for the direct measurement and quantification of block of voltage-gated sodium channels (Nav's), and...


US Patent US9481677 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BQT
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50118514
PNG
(CHEMBL3617063 | US9481677, 38)
Show SMILES Nc1nc2cc(ccc2[nH]1)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C21H13ClF2N6O3S2/c22-11-2-4-17(12(6-11)10-1-3-15-16(5-10)29-20(25)28-15)33-18-7-14(24)19(8-13(18)23)35(31,32)30-21-26-9-27-34-21/h1-9H,(H3,25,28,29)(H,26,27,30)
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Xenon Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta3 at -150 mV by manual voltage c...


ACS Med Chem Lett 7: 277-82 (2016)


BindingDB Entry DOI: 10.7270/Q2J1052W
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306310
PNG
((S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S...)
Show SMILES Cc1csc(n1)-c1ccc(cc1)[C@H](N[C@@H](CC(C)(C)F)C(=O)NC1(CC1)C#N)C(F)(F)F |r|
Show InChI InChI=1S/C22H24F4N4OS/c1-13-11-32-19(28-13)15-6-4-14(5-7-15)17(22(24,25)26)29-16(10-20(2,3)23)18(31)30-21(12-27)8-9-21/h4-7,11,16-17,29H,8-10H2,1-3H3,(H,30,31)/t16-,17-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
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 ...


Bioorg Med Chem Lett 17: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM254114
PNG
(US9481677, 52)
Show SMILES Fc1cc(c(F)cc1Oc1ccc(Cl)cc1-c1ccc2oc(=O)[nH]c2c1)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C21H11ClF2N4O5S2/c22-11-2-4-16(12(6-11)10-1-3-17-15(5-10)27-21(29)33-17)32-18-7-14(24)19(8-13(18)23)35(30,31)28-20-25-9-26-34-20/h1-9H,(H,27,29)(H,25,26,28)
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XENON PHARMACEUTICALS INC.

US Patent


Assay Description
Patch voltage clamp electrophysiology allows for the direct measurement and quantification of block of voltage-gated sodium channels (Nav's), and...


US Patent US9481677 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BQT
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 ...


Bioorg Med Chem Lett 17: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50233036
PNG
((2S,4S)-5,5,5-trifluoro-4-methyl-2-[(S)-2,2,2-trif...)
Show SMILES C[C@@H](C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
Show InChI InChI=1S/C29H31F6N3O3S/c1-17(28(30,31)32)15-24(26(39)38-27(16-36,21-9-10-21)22-11-12-22)37-25(29(33,34)35)20-5-3-18(4-6-20)19-7-13-23(14-8-19)42(2,40)41/h3-8,13-14,17,21-22,24-25,37H,9-12,15H2,1-2H3,(H,38,39)/t17-,24-,25-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50233039
PNG
((S)-4-methyl-2-[(S)-2,2,2-trifluoro-1-(4'-methanes...)
Show SMILES CC(C)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
Show InChI InChI=1S/C29H34F3N3O3S/c1-18(2)16-25(27(36)35-28(17-33,22-10-11-22)23-12-13-23)34-26(29(30,31)32)21-6-4-19(5-7-21)20-8-14-24(15-9-20)39(3,37)38/h4-9,14-15,18,22-23,25-26,34H,10-13,16H2,1-3H3,(H,35,36)/t25-,26-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
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

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


(Homo sapiens (Human))
BDBM50306303
PNG
((S)-N-(1-cyanocyclopropyl)-2-((S)-1-(4'-((S)-2,2-d...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)[C@H](O)C(F)F)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C26H27F6N3O2/c1-24(2,29)13-19(23(37)35-25(14-33)11-12-25)34-21(26(30,31)32)18-9-5-16(6-10-18)15-3-7-17(8-4-15)20(36)22(27)28/h3-10,19-22,34,36H,11-13H2,1-2H3,(H,35,37)/t19-,20-,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306302
PNG
((S)-N-(1-cyanocyclopropyl)-2-((S)-1-(4'-((R)-2,2-d...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)[C@@H](O)C(F)F)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C26H27F6N3O2/c1-24(2,29)13-19(23(37)35-25(14-33)11-12-25)34-21(26(30,31)32)18-9-5-16(6-10-18)15-3-7-17(8-4-15)20(36)22(27)28/h3-10,19-22,34,36H,11-13H2,1-2H3,(H,35,37)/t19-,20+,21-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50169425
PNG
(CHEMBL3341983 | US9481677, 44)
Show SMILES Nc1noc2ccc(cc12)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C21H12ClF2N5O4S2/c22-11-2-4-16(12(6-11)10-1-3-17-13(5-10)20(25)28-33-17)32-18-7-15(24)19(8-14(18)23)35(30,31)29-21-26-9-27-34-21/h1-9H,(H2,25,28)(H,26,27,29)
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n/an/a 0.400n/an/an/an/an/an/a



Xenon Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta3 at -150 mV by manual voltage c...


ACS Med Chem Lett 7: 277-82 (2016)


BindingDB Entry DOI: 10.7270/Q2J1052W
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50169425
PNG
(CHEMBL3341983 | US9481677, 44)
Show SMILES Nc1noc2ccc(cc12)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C21H12ClF2N5O4S2/c22-11-2-4-16(12(6-11)10-1-3-17-13(5-10)20(25)28-33-17)32-18-7-15(24)19(8-14(18)23)35(30,31)29-21-26-9-27-34-21/h1-9H,(H2,25,28)(H,26,27,29)
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Xenon Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by...


ACS Med Chem Lett 7: 277-82 (2016)


BindingDB Entry DOI: 10.7270/Q2J1052W
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50306311
PNG
((S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S...)
Show SMILES CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)-c1ccc2ncccc2c1)C(F)(F)F)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C27H26F4N4O/c1-25(2,28)15-22(24(36)35-26(16-32)11-12-26)34-23(27(29,30)31)18-7-5-17(6-8-18)19-9-10-21-20(14-19)4-3-13-33-21/h3-10,13-14,22-23,34H,11-12,15H2,1-2H3,(H,35,36)/t22-,23-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 20: 887-92 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.083
BindingDB Entry DOI: 10.7270/Q27D2V75
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50233034
PNG
((2S,4R)-5,5,5-trifluoro-4-methyl-2-[(S)-2,2,2-trif...)
Show SMILES C[C@H](C[C@H](N[C@@H](c1ccc(cc1)-c1ccc(cc1)S(C)(=O)=O)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
Show InChI InChI=1S/C29H31F6N3O3S/c1-17(28(30,31)32)15-24(26(39)38-27(16-36,21-9-10-21)22-11-12-22)37-25(29(33,34)35)20-5-3-18(4-6-20)19-7-13-23(14-8-19)42(2,40)41/h3-8,13-14,17,21-22,24-25,37H,9-12,15H2,1-2H3,(H,38,39)/t17-,24+,25+/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of humanized rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
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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n/an/a 0.400n/a 41n/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 ...


Bioorg Med Chem Lett 17: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
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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n/an/a 0.400n/a 41n/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 ...


Bioorg Med Chem Lett 17: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
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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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))
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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n/an/a 0.460n/an/an/an/an/an/a



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
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50169426
PNG
(CHEMBL3806065 | US9481677, 69)
Show SMILES CNc1noc2ccc(cc12)-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C22H14ClF2N5O4S2/c1-26-21-14-6-11(2-4-18(14)34-29-21)13-7-12(23)3-5-17(13)33-19-8-16(25)20(9-15(19)24)36(31,32)30-22-27-10-28-35-22/h2-10H,1H3,(H,26,29)(H,27,28,30)
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US Patent
n/an/a 0.5n/an/an/an/an/an/a



XENON PHARMACEUTICALS INC.

US Patent


Assay Description
Patch voltage clamp electrophysiology allows for the direct measurement and quantification of block of voltage-gated sodium channels (Nav's), and...


US Patent US9481677 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BQT
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM254121
PNG
(US9481677, 64)
Show SMILES Nc1noc2ccc(cc12)-c1cc(Cl)ccc1Oc1cc(F)c(c(F)c1)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C21H12ClF2N5O4S2/c22-11-2-4-17(13(6-11)10-1-3-18-14(5-10)20(25)28-33-18)32-12-7-15(23)19(16(24)8-12)35(30,31)29-21-26-9-27-34-21/h1-9H,(H2,25,28)(H,26,27,29)
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XENON PHARMACEUTICALS INC.

US Patent


Assay Description
Patch voltage clamp electrophysiology allows for the direct measurement and quantification of block of voltage-gated sodium channels (Nav's), and...


US Patent US9481677 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BQT
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19778
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rabbit cathepsin K


Bioorg Med Chem Lett 18: 923-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.047
BindingDB Entry DOI: 10.7270/Q21J9BM2
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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n/an/a 0.5n/a 38n/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 ...


Bioorg Med Chem Lett 17: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
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 ...


Bioorg Med Chem Lett 17: 3146-51 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.028
BindingDB Entry DOI: 10.7270/Q21834SS
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
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