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Compile Data Set for Download or QSAR

Found 1847 hits with Last Name = 'venkatraman' and Initial = 's'   
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
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM123054
PNG
(US8742134, (1))
Show SMILES C[C@@](C1CCCC1)(C(=O)O[C@@H]1CC2CCC1[N+]2(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C22H32NO2/c1-22(17-11-7-8-12-17,16-9-5-4-6-10-16)21(24)25-20-15-18-13-14-19(20)23(18,2)3/h4-6,9-10,17-20H,7-8,11-15H2,1-3H3/q+1/t18?,19?,20-,22-/m1/s1
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0.160 -55.3 0.230n/an/an/an/an/a22



Theron Pharmaceuticals, Inc.

US Patent


Assay Description
Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). ...


US Patent US8742134 (2014)


BindingDB Entry DOI: 10.7270/Q20000SX
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM123056
PNG
(US8742134, (3) | US8742134, (8))
Show SMILES C[N+]1(C)C2CCC1[C@H](C2)OC(=O)[C@](O)(C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C21H30NO3/c1-22(2)17-12-13-18(22)19(14-17)25-20(23)21(24,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-19,24H,6-7,10-14H2,1-2H3/q+1/t17?,18?,19-,21+/m0/s1
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0.180 -55.1 0.25n/an/an/an/an/a22



Theron Pharmaceuticals, Inc.

US Patent


Assay Description
Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). ...


US Patent US8742134 (2014)


BindingDB Entry DOI: 10.7270/Q20000SX
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM123055
PNG
(US8742134, (2) | US8742134, (7))
Show SMILES C[N+]1(C)C2CCC1[C@@H](C2)OC(=O)[C@](O)(C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C21H30NO3/c1-22(2)17-12-13-18(22)19(14-17)25-20(23)21(24,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-19,24H,6-7,10-14H2,1-2H3/q+1/t17?,18?,19-,21-/m1/s1
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0.180 -55.1 0.25n/an/an/an/an/a22



Theron Pharmaceuticals, Inc.

US Patent


Assay Description
Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). ...


US Patent US8742134 (2014)


BindingDB Entry DOI: 10.7270/Q20000SX
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27076
PNG
((1R,2S,5S)-N-[(1R)-2-cyclobutyl-1-(dihydroxyborany...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O |r|
Show InChI InChI=1S/C29H54BN5O7S/c1-27(2,3)19(16-34(9)43(10,41)42)31-26(38)33-23(28(4,5)6)25(37)35-15-18-21(29(18,7)8)22(35)24(36)32-20(30(39)40)14-17-12-11-13-17/h17-23,39-40H,11-16H2,1-10H3,(H,32,36)(H2,31,33,38)/t18-,19+,20-,21-,22-,23+/m0/s1
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0.200 -56.3n/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...


Bioorg Med Chem Lett 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19854
PNG
(CHEMBL426819 | CRA-013783/L-006235 | N-{1-[(cyanom...)
Show SMILES CN1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H30N6O2S/c1-29-13-15-30(16-14-29)23-27-20(17-33-23)18-5-7-19(8-6-18)21(31)28-24(9-3-2-4-10-24)22(32)26-12-11-25/h5-8,17H,2-4,9-10,12-16H2,1H3,(H,26,32)(H,28,31)
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0.200n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM123057
PNG
(US8742134, (4) | US8742134, (5) | US8742134, (6))
Show SMILES C[N+]1(C)C2CCC1[C@H](C2)OC(=O)[C@@](O)(C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C21H30NO3/c1-22(2)17-12-13-18(22)19(14-17)25-20(23)21(24,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-19,24H,6-7,10-14H2,1-2H3/q+1/t17?,18?,19-,21-/m0/s1
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0.220 -54.6 0.300n/an/an/an/an/a22



Theron Pharmaceuticals, Inc.

US Patent


Assay Description
Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). ...


US Patent US8742134 (2014)


BindingDB Entry DOI: 10.7270/Q20000SX
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410611
PNG
(CHEMBL414669)
Show SMILES CN(N1CCN(C)CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C25H33N7O2S/c1-30-14-16-32(17-15-30)31(2)24-28-21(18-35-24)19-6-8-20(9-7-19)22(33)29-25(10-4-3-5-11-25)23(34)27-13-12-26/h6-9,18H,3-5,10-11,13-17H2,1-2H3,(H,27,34)(H,29,33)
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0.25n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410588
PNG
(CHEMBL200708)
Show SMILES CC(C)(C)N1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C27H36N6O2S/c1-26(2,3)33-17-15-32(16-18-33)25-30-22(19-36-25)20-7-9-21(10-8-20)23(34)31-27(11-5-4-6-12-27)24(35)29-14-13-28/h7-10,19H,4-6,11-12,14-18H2,1-3H3,(H,29,35)(H,31,34)
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0.290n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410609
PNG
(CHEMBL198798)
Show SMILES O=C(NC1(CCCCC1)C(=O)NCC#N)c1ccc(cc1)-c1csc(n1)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C29H38N6O2S/c30-15-16-31-27(37)29(13-3-1-4-14-29)33-26(36)23-9-7-22(8-10-23)25-21-38-28(32-25)35-19-11-24(12-20-35)34-17-5-2-6-18-34/h7-10,21,24H,1-6,11-14,16-20H2,(H,31,37)(H,33,36)
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0.450n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410590
PNG
(CHEMBL200543)
Show SMILES O=C(NC1(CCCCC1)C(=O)NCC#N)c1ccc(cc1)-c1csc(n1)N1CCN(CC1)C1CCOCC1
Show InChI InChI=1S/C28H36N6O3S/c29-12-13-30-26(36)28(10-2-1-3-11-28)32-25(35)22-6-4-21(5-7-22)24-20-38-27(31-24)34-16-14-33(15-17-34)23-8-18-37-19-9-23/h4-7,20,23H,1-3,8-11,13-19H2,(H,30,36)(H,32,35)
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0.470n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410587
PNG
(CHEMBL200602)
Show SMILES COCCN1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C26H34N6O3S/c1-35-18-17-31-13-15-32(16-14-31)25-29-22(19-36-25)20-5-7-21(8-6-20)23(33)30-26(9-3-2-4-10-26)24(34)28-12-11-27/h5-8,19H,2-4,9-10,12-18H2,1H3,(H,28,34)(H,30,33)
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0.480n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19854
PNG
(CHEMBL426819 | CRA-013783/L-006235 | N-{1-[(cyanom...)
Show SMILES CN1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H30N6O2S/c1-29-13-15-30(16-14-29)23-27-20(17-33-23)18-5-7-19(8-6-18)21(31)28-24(9-3-2-4-10-24)22(32)26-12-11-25/h5-8,17H,2-4,9-10,12-16H2,1H3,(H,26,32)(H,28,31)
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0.5n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27072
PNG
((1R,2S,5S)-N-[(1R)-2-cyclobutyl-1-[(2S,6R)-2,9,9-t...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)B1O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O1)C2(C)C)C(C)(C)C)C(C)(C)C)S(C)(=O)=O |r|
Show InChI InChI=1S/C39H68BN5O7S/c1-35(2,3)26(21-44(12)53(13,49)50)41-34(48)43-31(36(4,5)6)33(47)45-20-24-29(38(24,9)10)30(45)32(46)42-28(17-22-15-14-16-22)40-51-27-19-23-18-25(37(23,7)8)39(27,11)52-40/h22-31H,14-21H2,1-13H3,(H,42,46)(H2,41,43,48)/t23?,24-,25?,26+,27+,28-,29-,30-,31+,39-/m0/s1
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0.5 -54.0n/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...


Bioorg Med Chem Lett 19: 180-3 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.124
BindingDB Entry DOI: 10.7270/Q2SX6BH6
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410607
PNG
(CHEMBL200744)
Show SMILES O=C(NC1(CCCCC1)C(=O)NCC#N)c1ccc(cc1)-c1csc(OC2CCNCC2)n1
Show InChI InChI=1S/C24H29N5O3S/c25-12-15-27-22(31)24(10-2-1-3-11-24)29-21(30)18-6-4-17(5-7-18)20-16-33-23(28-20)32-19-8-13-26-14-9-19/h4-7,16,19,26H,1-3,8-11,13-15H2,(H,27,31)(H,29,30)
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0.570n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410571
PNG
(CHEMBL200287)
Show SMILES CC(C)NC1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C27H36N6O2S/c1-19(2)30-22-10-16-33(17-11-22)26-31-23(18-36-26)20-6-8-21(9-7-20)24(34)32-27(12-4-3-5-13-27)25(35)29-15-14-28/h6-9,18-19,22,30H,3-5,10-13,15-17H2,1-2H3,(H,29,35)(H,32,34)
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0.590n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410580
PNG
(CHEMBL435913)
Show SMILES CN1CCCC(C1)Oc1ccc(cc1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C28H34N4O3/c1-32-19-5-6-25(20-32)35-24-13-11-22(12-14-24)21-7-9-23(10-8-21)26(33)31-28(15-3-2-4-16-28)27(34)30-18-17-29/h7-14,25H,2-6,15-16,18-20H2,1H3,(H,30,34)(H,31,33)
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0.670n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410575
PNG
(CHEMBL199470)
Show SMILES CN(C)C1CCN(C1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C25H32N6O2S/c1-30(2)20-10-15-31(16-20)24-28-21(17-34-24)18-6-8-19(9-7-18)22(32)29-25(11-4-3-5-12-25)23(33)27-14-13-26/h6-9,17,20H,3-5,10-12,14-16H2,1-2H3,(H,27,33)(H,29,32)
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0.790n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50188295
PNG
((R,S)-4-methyl-2-[3'-(2-piperazin-1-yl-thiazol-4-y...)
Show SMILES CC(C)CC(C(=O)NCC#N)c1cccc(c1)-c1cccc(c1)-c1csc(n1)N1CCNCC1
Show InChI InChI=1S/C27H31N5OS/c1-19(2)15-24(26(33)30-10-9-28)22-7-3-5-20(16-22)21-6-4-8-23(17-21)25-18-34-27(31-25)32-13-11-29-12-14-32/h3-8,16-19,24,29H,10-15H2,1-2H3,(H,30,33)
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0.800n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 4296-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.061
BindingDB Entry DOI: 10.7270/Q2KW5FNN
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410591
PNG
(CHEMBL200506)
Show SMILES CN1CCN(Cc2nc(cs2)-c2ccc(cc2)C(=O)NC2(CCCCC2)C(=O)NCC#N)CC1
Show InChI InChI=1S/C25H32N6O2S/c1-30-13-15-31(16-14-30)17-22-28-21(18-34-22)19-5-7-20(8-6-19)23(32)29-25(9-3-2-4-10-25)24(33)27-12-11-26/h5-8,18H,2-4,9-10,12-17H2,1H3,(H,27,33)(H,29,32)
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0.940n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410612
PNG
(CHEMBL200166)
Show SMILES CN1CCC(C)(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C26H33N5O2S/c1-25(12-16-31(2)17-13-25)24-29-21(18-34-24)19-6-8-20(9-7-19)22(32)30-26(10-4-3-5-11-26)23(33)28-15-14-27/h6-9,18H,3-5,10-13,15-17H2,1-2H3,(H,28,33)(H,30,32)
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0.950n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50188296
PNG
((R)-2-{3'-[2-(4-tert-butyl-piperazin-1-yl)-thiazol...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1cccc(c1)-c1csc(n1)N1CCN(CC1)C(C)(C)C
Show InChI InChI=1S/C31H39N5OS/c1-22(2)18-27(29(37)33-13-12-32)25-10-6-8-23(19-25)24-9-7-11-26(20-24)28-21-38-30(34-28)35-14-16-36(17-15-35)31(3,4)5/h6-11,19-22,27H,13-18H2,1-5H3,(H,33,37)/t27-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 4296-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.061
BindingDB Entry DOI: 10.7270/Q2KW5FNN
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50188297
PNG
((R,S)-4-methyl-2-{3'-[2-(4-methyl-piperazin-1-yl)-...)
Show SMILES CC(C)CC(C(=O)NCC#N)c1cccc(c1)-c1cccc(c1)-c1csc(n1)N1CCN(C)CC1
Show InChI InChI=1S/C28H33N5OS/c1-20(2)16-25(27(34)30-11-10-29)23-8-4-6-21(17-23)22-7-5-9-24(18-22)26-19-35-28(31-26)33-14-12-32(3)13-15-33/h4-9,17-20,25H,11-16H2,1-3H3,(H,30,34)
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1.30n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 4296-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.061
BindingDB Entry DOI: 10.7270/Q2KW5FNN
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19855
PNG
(Balicatib | CHEMBL371064 | N-[1-(cyanomethylcarbam...)
Show SMILES CCCN1CCN(CC1)c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)
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1.40n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410595
PNG
(CHEMBL200507)
Show SMILES N[C@@H]1CCN(C1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C23H28N6O2S/c24-11-12-26-21(31)23(9-2-1-3-10-23)28-20(30)17-6-4-16(5-7-17)19-15-32-22(27-19)29-13-8-18(25)14-29/h4-7,15,18H,1-3,8-10,12-14,25H2,(H,26,31)(H,28,30)/t18-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM123057
PNG
(US8742134, (4) | US8742134, (5) | US8742134, (6))
Show SMILES C[N+]1(C)C2CCC1[C@H](C2)OC(=O)[C@@](O)(C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C21H30NO3/c1-22(2)17-12-13-18(22)19(14-17)25-20(23)21(24,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-19,24H,6-7,10-14H2,1-2H3/q+1/t17?,18?,19-,21-/m0/s1
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US Patent
1.5 -49.9 2.10n/an/an/an/an/a22



Theron Pharmaceuticals, Inc.

US Patent


Assay Description
Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). ...


US Patent US8742134 (2014)


BindingDB Entry DOI: 10.7270/Q20000SX
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410572
PNG
(CHEMBL440035)
Show SMILES CN1CCN(CC1)c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C21H29N5O2/c1-25-13-15-26(16-14-25)18-7-5-17(6-8-18)19(27)24-21(9-3-2-4-10-21)20(28)23-12-11-22/h5-8H,2-4,9-10,12-16H2,1H3,(H,23,28)(H,24,27)
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1.5n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410594
PNG
(CHEMBL200596)
Show SMILES CC(C)N(C)C1CCN(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C28H38N6O2S/c1-20(2)33(3)23-11-17-34(18-12-23)27-31-24(19-37-27)21-7-9-22(10-8-21)25(35)32-28(13-5-4-6-14-28)26(36)30-16-15-29/h7-10,19-20,23H,4-6,11-14,16-18H2,1-3H3,(H,30,36)(H,32,35)
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1.60n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410592
PNG
(CHEMBL200455)
Show SMILES CN1CCC(CC1)c1nc(cs1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C25H31N5O2S/c1-30-15-9-20(10-16-30)23-28-21(17-33-23)18-5-7-19(8-6-18)22(31)29-25(11-3-2-4-12-25)24(32)27-14-13-26/h5-8,17,20H,2-4,9-12,14-16H2,1H3,(H,27,32)(H,29,31)
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1.60n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410606
PNG
(CHEMBL383186)
Show SMILES CN(C)c1ccc(cc1)-c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H28N4O2/c1-28(2)21-12-10-19(11-13-21)18-6-8-20(9-7-18)22(29)27-24(14-4-3-5-15-24)23(30)26-17-16-25/h6-13H,3-5,14-15,17H2,1-2H3,(H,26,30)(H,27,29)
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2n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27016
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O)C(C)(C)C)S(=O)(=O)c1cccs1 |r|
Show InChI InChI=1S/C34H54N6O7S2/c1-33(2,3)24(20-39(6)49(46,47)25-17-14-18-48-25)38-32(45)37-23-16-13-11-9-7-8-10-12-15-22(28(41)29(35)42)36-30(43)27-26-21(34(26,4)5)19-40(27)31(23)44/h14,17-18,21-24,26-27H,7-13,15-16,19-20H2,1-6H3,(H2,35,42)(H,36,43)(H2,37,38,45)/t21-,22-,23-,24+,26-,27-/m0/s1
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2 -50.5n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9690
PNG
(SCH446211 (SCH6) Analog 23 | tert-butyl N-[(2S)-1-...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C37H53F3N6O8/c1-34(2,3)28(44-33(53)54-35(4,5)6)32(52)46-19-21-24(36(21,7)8)26(46)29(49)42-22(16-17-37(38,39)40)27(48)30(50)41-18-23(47)43-25(31(51)45(9)10)20-14-12-11-13-15-20/h11-15,21-22,24-26,28H,16-19H2,1-10H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t21-,22?,24-,25-,26-,28+/m0/s1
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2 -50.5n/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 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27028
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-(4,4-dimethyl-...)
Show SMILES CC(C)(C)[C@@H](CN1C(=O)CC(C)(C)CC1=O)NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C |r|
Show InChI InChI=1S/C39H62N6O7/c1-9-19-40-34(50)32(48)25-17-15-13-11-10-12-14-16-18-26(35(51)45-22-24-30(39(24,7)8)31(45)33(49)41-25)42-36(52)43-27(37(2,3)4)23-44-28(46)20-38(5,6)21-29(44)47/h9,24-27,30-31H,1,10-23H2,2-8H3,(H,40,50)(H,41,49)(H2,42,43,52)/t24-,25-,26-,27+,30-,31-/m0/s1
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2n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27031
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-(4,4-dimethyl-...)
Show SMILES CC(C)(C)[C@@H](CN1CCC(C)(C)CC1=O)NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C |r|
Show InChI InChI=1S/C39H64N6O6/c1-9-20-40-34(49)32(47)26-17-15-13-11-10-12-14-16-18-27(35(50)45-23-25-30(39(25,7)8)31(45)33(48)41-26)42-36(51)43-28(37(2,3)4)24-44-21-19-38(5,6)22-29(44)46/h9,25-28,30-31H,1,10-24H2,2-8H3,(H,40,49)(H,41,48)(H2,42,43,51)/t25-,26-,27-,28+,30-,31-/m0/s1
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2n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM123057
PNG
(US8742134, (4) | US8742134, (5) | US8742134, (6))
Show SMILES C[N+]1(C)C2CCC1[C@H](C2)OC(=O)[C@@](O)(C1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C21H30NO3/c1-22(2)17-12-13-18(22)19(14-17)25-20(23)21(24,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-19,24H,6-7,10-14H2,1-2H3/q+1/t17?,18?,19-,21-/m0/s1
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US Patent
2.10 -49.0 2.90n/an/an/an/an/a22



Theron Pharmaceuticals, Inc.

US Patent


Assay Description
Radioligand binding studies were carried out with M3 receptor cell homogenates as described (Peralta et al., The EMBO Journal 6, 3923-3929, (1987)). ...


US Patent US8742134 (2014)


BindingDB Entry DOI: 10.7270/Q20000SX
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM19857
PNG
(N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-4-[2-(mor...)
Show SMILES O=C(NC1(CCCCC1)C(=O)NCC#N)c1ccc(cc1)-c1csc(n1)N1CCOCC1
Show InChI InChI=1S/C23H27N5O3S/c24-10-11-25-21(30)23(8-2-1-3-9-23)27-20(29)18-6-4-17(5-7-18)19-16-32-22(26-19)28-12-14-31-15-13-28/h4-7,16H,1-3,8-9,11-15H2,(H,25,30)(H,27,29)
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2.30n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50188298
PNG
((R)-2-{3'-[2-(3-dimethylamino-pyrrolidin-1-yl)-thi...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1cccc(c1)-c1csc(n1)N1CCC(C1)N(C)C
Show InChI InChI=1S/C29H35N5OS/c1-20(2)15-26(28(35)31-13-12-30)23-9-5-7-21(16-23)22-8-6-10-24(17-22)27-19-36-29(32-27)34-14-11-25(18-34)33(3)4/h5-10,16-17,19-20,25-26H,11,13-15,18H2,1-4H3,(H,31,35)/t25?,26-/m1/s1
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3n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 4296-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.061
BindingDB Entry DOI: 10.7270/Q2KW5FNN
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27023
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-[methane(methy...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C)C(C)(C)C)S(C)(=O)=O |r|
Show InChI InChI=1S/C34H58N6O7S/c1-9-19-35-30(43)28(41)23-17-15-13-11-10-12-14-16-18-24(31(44)40-20-22-26(34(22,5)6)27(40)29(42)36-23)37-32(45)38-25(33(2,3)4)21-39(7)48(8,46)47/h9,22-27H,1,10-21H2,2-8H3,(H,35,43)(H,36,42)(H2,37,38,45)/t22-,23-,24-,25+,26-,27-/m0/s1
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3n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27030
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-{2,4-dioxo-3-a...)
Show SMILES CC(C)(C)[C@@H](CN1C(=O)C2CCC(C2)C1=O)NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C |r,TLB:15:14:10.11:13,THB:8:7:10.11:13,5:6:10.11:13|
Show InChI InChI=1S/C39H60N6O7/c1-7-19-40-33(48)31(46)26-15-13-11-9-8-10-12-14-16-27(36(51)44-21-25-29(39(25,5)6)30(44)32(47)41-26)42-37(52)43-28(38(2,3)4)22-45-34(49)23-17-18-24(20-23)35(45)50/h7,23-30H,1,8-22H2,2-6H3,(H,40,48)(H,41,47)(H2,42,43,52)/t23?,24?,25-,26-,27-,28+,29-,30-/m0/s1
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3n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27064
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-{2,4-dioxo-3-a...)
Show SMILES CC(C)(C)[C@@H](CN1C(=O)C2CCC(C2)C1=O)NC(=O)N[C@H]1COCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C |r,TLB:15:14:10.11:13,THB:8:7:10.11:13,5:6:10.11:13|
Show InChI InChI=1S/C38H58N6O8/c1-7-16-39-32(47)30(45)25-13-11-9-8-10-12-17-52-21-26(35(50)43-19-24-28(38(24,5)6)29(43)31(46)40-25)41-36(51)42-27(37(2,3)4)20-44-33(48)22-14-15-23(18-22)34(44)49/h7,22-29H,1,8-21H2,2-6H3,(H,39,47)(H,40,46)(H2,41,42,51)/t22?,23?,24-,25-,26-,27+,28-,29-/m0/s1
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3 -49.5n/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 52: 700-8 (2009)


Article DOI: 10.1021/jm801201u
BindingDB Entry DOI: 10.7270/Q2XK8CW3
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27068
PNG
(2-[(3S,4S,13S,16S,17R,19S)-3-({[(2S)-1-{2,4-dioxo-...)
Show SMILES C[C@@H]1OCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1NC(=O)N[C@H](CN1C(=O)C2CCC(C2)C1=O)C(C)(C)C)C3(C)C)C(=O)C(=O)NCC=C |r,TLB:37:36:32.33:35,THB:30:29:32.33:35,27:28:32.33:35|
Show InChI InChI=1S/C39H60N6O8/c1-8-17-40-33(48)31(46)26-14-12-10-9-11-13-18-53-22(2)29(36(51)44-20-25-28(39(25,6)7)30(44)32(47)41-26)43-37(52)42-27(38(3,4)5)21-45-34(49)23-15-16-24(19-23)35(45)50/h8,22-30H,1,9-21H2,2-7H3,(H,40,48)(H,41,47)(H2,42,43,52)/t22-,23?,24?,25-,26-,27+,28-,29-,30-/m0/s1
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3 -49.5n/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 52: 700-8 (2009)


Article DOI: 10.1021/jm801201u
BindingDB Entry DOI: 10.7270/Q2XK8CW3
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27015
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-1-[methane(methy...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(N)=O)C(C)(C)C)S(C)(=O)=O |r|
Show InChI InChI=1S/C31H54N6O7S/c1-30(2,3)22(18-36(6)45(7,43)44)35-29(42)34-21-16-14-12-10-8-9-11-13-15-20(25(38)26(32)39)33-27(40)24-23-19(31(23,4)5)17-37(24)28(21)41/h19-24H,8-18H2,1-7H3,(H2,32,39)(H,33,40)(H2,34,35,42)/t19-,20-,21-,22+,23-,24-/m0/s1
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3 -49.5n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410603
PNG
(CHEMBL198859)
Show SMILES CN(C)c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C18H24N4O2/c1-22(2)15-8-6-14(7-9-15)16(23)21-18(10-4-3-5-11-18)17(24)20-13-12-19/h6-9H,3-5,10-11,13H2,1-2H3,(H,20,24)(H,21,23)
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3.30n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50188293
PNG
((R,S)-4-methyl-2-[4'-(2-piperazin-1-yl-thiazol-4-y...)
Show SMILES CC(C)CC(C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)-c1csc(n1)N1CCNCC1
Show InChI InChI=1S/C27H31N5OS/c1-19(2)16-24(26(33)30-11-10-28)23-5-3-4-22(17-23)20-6-8-21(9-7-20)25-18-34-27(31-25)32-14-12-29-13-15-32/h3-9,17-19,24,29H,11-16H2,1-2H3,(H,30,33)
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3.5n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 4296-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.061
BindingDB Entry DOI: 10.7270/Q2KW5FNN
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9691
PNG
(SCH446211 (SCH6) | TERT-BUTYL [(1S)-1-({(1R,2S,5S)...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C38H56N6O8/c1-36(2,3)30(42-35(51)52-37(4,5)6)34(50)44-20-23-26(38(23,7)8)28(44)31(47)40-24(18-21-16-17-21)29(46)32(48)39-19-25(45)41-27(33(49)43(9)10)22-14-12-11-13-15-22/h11-15,21,23-24,26-28,30H,16-20H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24-,26-,27-,28-,30+/m0/s1
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3.80 -48.9n/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 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27029
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-(...)
Show SMILES CN1CC(=O)N(C[C@@H](NC(=O)N[C@H]2CCCCCCCCC[C@H](NC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(=O)C(=O)NCC=C)C(C)(C)C)C(=O)C1 |r|
Show InChI InChI=1S/C37H59N7O7/c1-8-18-38-33(49)31(47)24-16-14-12-10-9-11-13-15-17-25(34(50)44-19-23-29(37(23,5)6)30(44)32(48)39-24)40-35(51)41-26(36(2,3)4)20-43-27(45)21-42(7)22-28(43)46/h8,23-26,29-30H,1,9-22H2,2-7H3,(H,38,49)(H,39,48)(H2,40,41,51)/t23-,24-,25-,26+,29-,30-/m0/s1
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4n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50119062
PNG
(3-Aminomethyl-N-[(S)-1-((S)-3-hydroxy-2-oxo-1-phen...)
Show SMILES CCC(C)[C@H](NC(=O)c1cccc(CN)c1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
Show InChI InChI=1S/C25H33N3O4/c1-3-17(2)23(28-24(31)20-11-7-10-19(14-20)15-26)25(32)27-21(22(30)16-29)13-12-18-8-5-4-6-9-18/h4-11,14,17,21,23,29H,3,12-13,15-16,26H2,1-2H3,(H,27,32)(H,28,31)/t17?,21-,23-/m0/s1
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4n/an/an/an/an/an/an/an/a



Celera

Curated by ChEMBL


Assay Description
Binding affinity against cathepsin K


Bioorg Med Chem Lett 12: 2887-91 (2002)


BindingDB Entry DOI: 10.7270/Q21V5D9F
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50188294
PNG
((R)-4-methyl-2-[3'-(2-piperazin-1-ylmethyl-thiazol...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1cccc(c1)-c1csc(CN2CCNCC2)n1
Show InChI InChI=1S/C28H33N5OS/c1-20(2)15-25(28(34)31-10-9-29)23-7-3-5-21(16-23)22-6-4-8-24(17-22)26-19-35-27(32-26)18-33-13-11-30-12-14-33/h3-8,16-17,19-20,25,30H,10-15,18H2,1-2H3,(H,31,34)/t25-/m1/s1
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4.80n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 4296-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.061
BindingDB Entry DOI: 10.7270/Q2KW5FNN
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27020
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...)
Show SMILES CN(C[C@@H](NC(=O)N[C@H]1CCCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(=O)C(=O)NCC=C)C(C)(C)C)S(=O)(=O)c1cccs1 |r|
Show InChI InChI=1S/C37H58N6O7S2/c1-8-20-38-33(46)31(44)25-17-14-12-10-9-11-13-15-18-26(34(47)43-22-24-29(37(24,5)6)30(43)32(45)39-25)40-35(48)41-27(36(2,3)4)23-42(7)52(49,50)28-19-16-21-51-28/h8,16,19,21,24-27,29-30H,1,9-15,17-18,20,22-23H2,2-7H3,(H,38,46)(H,39,45)(H2,40,41,48)/t24-,25-,26-,27+,29-,30-/m0/s1
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5 -48.2n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM27000
PNG
(ketoamide derived macrocyclic inhibitor, 24 | tert...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@@H]1CCCC\C=C\CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C)c1ccccc1 |r,t:20|
Show InChI InChI=1S/C40H58N6O8/c1-39(2,3)54-38(53)43-28-22-18-13-11-9-8-10-12-17-21-27(42-34(49)32-30-26(40(30,4)5)24-46(32)36(28)51)33(48)35(50)41-23-29(47)44-31(37(52)45(6)7)25-19-15-14-16-20-25/h8-9,14-16,19-20,26-28,30-32H,10-13,17-18,21-24H2,1-7H3,(H,41,50)(H,42,49)(H,43,53)(H,44,47)/b9-8+/t26-,27-,28-,30-,31-,32-/m0/s1
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5 -48.2n/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 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))
BDBM50410578
PNG
(CHEMBL199014)
Show SMILES O=C(NC1(CCCCC1)C(=O)NCC#N)c1ccc(cc1)-c1ccc(cc1)-c1ccno1
Show InChI InChI=1S/C25H24N4O3/c26-15-17-27-24(31)25(13-2-1-3-14-25)29-23(30)21-10-6-19(7-11-21)18-4-8-20(9-5-18)22-12-16-28-32-22/h4-12,16H,1-3,13-14,17H2,(H,27,31)(H,29,30)
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5.40n/an/an/an/an/an/an/an/a



Celera Genomics, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate


J Med Chem 48: 7520-34 (2005)


Article DOI: 10.1021/jm058198r
BindingDB Entry DOI: 10.7270/Q23T9GSB
More data for this
Ligand-Target Pair
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