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Compile Data Set for Download or QSAR

Found 1084 hits with Last Name = 'desjarlais' and Initial = 'rl'   
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
Delta-type opioid receptor


(MOUSE)
BDBM50290872
PNG
((-)-rel-3-((4aR,12aS)-2-methyl-1,2,3,4,4a,5,12,12a...)
Show SMILES CN1CC[C@@]2(Cc3nc4ccccc4cc3C[C@H]2C1)c1cccc(O)c1 |r|
Show InChI InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/t19-,23+/m0/s1
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0.230n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates


Bioorg Med Chem Lett 7: 2967-2972 (1997)


Article DOI: 10.1016/S0960-894X(97)10119-6
BindingDB Entry DOI: 10.7270/Q26110VD
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50450528
PNG
(CHEMBL2051964)
Show SMILES Cc1ccc(O)c(c1)C(=O)NC[C@]1(C)C[C@H](O)CC(C)(C)C1 |r|
Show InChI InChI=1S/C18H27NO3/c1-12-5-6-15(21)14(7-12)16(22)19-11-18(4)9-13(20)8-17(2,3)10-18/h5-7,13,20-21H,8-11H2,1-4H3,(H,19,22)/t13-,18-/m1/s1
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0.460n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates


Bioorg Med Chem Lett 7: 2967-2972 (1997)


Article DOI: 10.1016/S0960-894X(97)10119-6
BindingDB Entry DOI: 10.7270/Q26110VD
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50066647
PNG
(CHEMBL113724 | {(S)-3-Methyl-1-[3-oxo-1-(4-phenoxy...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C31H35N3O7S/c1-22(2)19-28(33-31(37)40-21-23-9-5-3-6-10-23)30(36)32-27-17-18-34(20-29(27)35)42(38,39)26-15-13-25(14-16-26)41-24-11-7-4-8-12-24/h3-16,22,27-28H,17-21H2,1-2H3,(H,32,36)(H,33,37)/t27?,28-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


J Med Chem 41: 3563-7 (1998)


Article DOI: 10.1021/jm980295f
BindingDB Entry DOI: 10.7270/Q2G15ZZB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037121
PNG
(2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1ncc([nH]1)C(=O)C(C)C
Show InChI InChI=1S/C38H46N4O5/c1-25(2)34(42-38(46)47-24-29-18-12-7-13-19-29)37(45)41-31(21-28-16-10-6-11-17-28)33(43)22-30(20-27-14-8-5-9-15-27)36-39-23-32(40-36)35(44)26(3)4/h5-19,23,25-26,30-31,33-34,43H,20-22,24H2,1-4H3,(H,39,40)(H,41,45)(H,42,46)/t30-,31+,33+,34+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Apparent inhibition constant against recombinant HIV-1 protease


J Med Chem 37: 3100-7 (1994)


BindingDB Entry DOI: 10.7270/Q2T72GG9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM50408519
PNG
(CHEMBL115357)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Relative binding affinity was measured for Cathepsin K


J Med Chem 41: 3923-7 (1998)


Article DOI: 10.1021/jm980474x
BindingDB Entry DOI: 10.7270/Q2Q81F87
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037124
PNG
((R)-2-{(R)-2-[(S)-4-((S)-2-Benzyloxycarbonylamino-...)
Show SMILES CC(C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NCC(O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C36H44N4O8/c1-23(2)31(35(45)46)40-34(44)29(20-26-15-9-5-10-16-26)37-21-30(41)32(42)28(19-25-13-7-4-8-14-25)39-33(43)24(3)38-36(47)48-22-27-17-11-6-12-18-27/h4-18,23-24,28-31,37,41H,19-22H2,1-3H3,(H,38,47)(H,39,43)(H,40,44)(H,45,46)/t24-,28-,29+,30?,31+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Apparent inhibition constant against recombinant HIV-1 protease


J Med Chem 37: 3100-7 (1994)


BindingDB Entry DOI: 10.7270/Q2T72GG9
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50408522
PNG
(CHEMBL126820)
Show SMILES CCC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H38N6O7/c1-4-11-22(29-27(38)40-17-20-12-7-5-8-13-20)24(35)31-33-26(37)34-32-25(36)23(16-19(2)3)30-28(39)41-18-21-14-9-6-10-15-21/h5-10,12-15,19,22-23H,4,11,16-18H2,1-3H3,(H,29,38)(H,30,39)(H,31,35)(H,32,36)(H2,33,34,37)/t22-,23-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Relative binding affinity was measured for Cathepsin K


J Med Chem 41: 3923-7 (1998)


Article DOI: 10.1021/jm980474x
BindingDB Entry DOI: 10.7270/Q2Q81F87
More data for this
Ligand-Target Pair
Opioid receptor


(MOUSE)
BDBM50061061
PNG
((4aR,8aS)-6-Ethyl-8a-(3-hydroxy-phenyl)-3-methyl-4...)
Show SMILES CCN(CC)C(=O)c1[nH]c2C[C@]3(CCN(CC)C[C@@H]3Cc2c1C)c1cccc(O)c1
Show InChI InChI=1S/C25H35N3O2/c1-5-27-12-11-25(18-9-8-10-20(29)13-18)15-22-21(14-19(25)16-27)17(4)23(26-22)24(30)28(6-2)7-3/h8-10,13,19,26,29H,5-7,11-12,14-16H2,1-4H3/t19-,25+/m0/s1
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0.950n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 7: 2967-2972 (1997)


Article DOI: 10.1016/S0960-894X(97)10119-6
BindingDB Entry DOI: 10.7270/Q26110VD
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50408520
PNG
(CHEMBL126352)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H34N6O7/c1-17(2)14-21(28-26(37)39-16-20-12-8-5-9-13-20)23(34)30-32-24(35)31-29-22(33)18(3)27-25(36)38-15-19-10-6-4-7-11-19/h4-13,17-18,21H,14-16H2,1-3H3,(H,27,36)(H,28,37)(H,29,33)(H,30,34)(H2,31,32,35)/t18-,21-/m0/s1
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1n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Relative binding affinity was measured for Cathepsin K


J Med Chem 41: 3923-7 (1998)


Article DOI: 10.1021/jm980474x
BindingDB Entry DOI: 10.7270/Q2Q81F87
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50290869
PNG
((4aR,8aR)-7-Ethyl-4a-(3-hydroxy-phenyl)-3-methyl-4...)
Show SMILES CCN(CC)C(=S)c1[nH]c2C[C@H]3CN(CC)CC[C@@]3(Cc2c1C)c1cccc(O)c1
Show InChI InChI=1S/C25H35N3OS/c1-5-27-12-11-25(18-9-8-10-20(29)13-18)15-21-17(4)23(24(30)28(6-2)7-3)26-22(21)14-19(25)16-27/h8-10,13,19,26,29H,5-7,11-12,14-16H2,1-4H3/t19-,25+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates


Bioorg Med Chem Lett 7: 2967-2972 (1997)


Article DOI: 10.1016/S0960-894X(97)10119-6
BindingDB Entry DOI: 10.7270/Q26110VD
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50061061
PNG
((4aR,8aS)-6-Ethyl-8a-(3-hydroxy-phenyl)-3-methyl-4...)
Show SMILES CCN(CC)C(=O)c1[nH]c2C[C@]3(CCN(CC)C[C@@H]3Cc2c1C)c1cccc(O)c1
Show InChI InChI=1S/C25H35N3O2/c1-5-27-12-11-25(18-9-8-10-20(29)13-18)15-22-21(14-19(25)16-27)17(4)23(26-22)24(30)28(6-2)7-3/h8-10,13,19,26,29H,5-7,11-12,14-16H2,1-4H3/t19-,25+/m0/s1
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1.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates


Bioorg Med Chem Lett 7: 2967-2972 (1997)


Article DOI: 10.1016/S0960-894X(97)10119-6
BindingDB Entry DOI: 10.7270/Q26110VD
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50061063
PNG
((4aR,8aS)-8a-(3-Hydroxy-phenyl)-3,6-dimethyl-4,4a,...)
Show SMILES CCN(CC)C(=O)c1[nH]c2C[C@]3(CCN(C)C[C@@H]3Cc2c1C)c1cccc(O)c1
Show InChI InChI=1S/C24H33N3O2/c1-5-27(6-2)23(29)22-16(3)20-13-18-15-26(4)11-10-24(18,14-21(20)25-22)17-8-7-9-19(28)12-17/h7-9,12,18,25,28H,5-6,10-11,13-15H2,1-4H3/t18-,24+/m0/s1
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2.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates


Bioorg Med Chem Lett 7: 2967-2972 (1997)


Article DOI: 10.1016/S0960-894X(97)10119-6
BindingDB Entry DOI: 10.7270/Q26110VD
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11123
PNG
((2S)-1-[(2S)-2-amino-3-[4-(2,4-difluorophenyl)phen...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccc(F)cc1F)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C20H19F2N3O/c21-15-7-8-17(18(22)11-15)14-5-3-13(4-6-14)10-19(24)20(26)25-9-1-2-16(25)12-23/h3-8,11,16,19H,1-2,9-10,24H2/t16-,19-/m0/s1
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2.20 -49.4n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19807
PNG
(CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/m0/s1
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2.30n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


J Med Chem 41: 3563-7 (1998)


Article DOI: 10.1021/jm980295f
BindingDB Entry DOI: 10.7270/Q2G15ZZB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Delta-type opioid receptor


(MOUSE)
BDBM50290866
PNG
((4aR,8aR)-7-Ethyl-4a-(3-hydroxy-phenyl)-3-methyl-4...)
Show SMILES CCOC(=O)c1[nH]c2C[C@H]3CN(CC)CC[C@@]3(Cc2c1C)c1cccc(O)c1
Show InChI InChI=1S/C23H30N2O3/c1-4-25-10-9-23(16-7-6-8-18(26)11-16)13-19-15(3)21(22(27)28-5-2)24-20(19)12-17(23)14-25/h6-8,11,17,24,26H,4-5,9-10,12-14H2,1-3H3/t17-,23+/m0/s1
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2.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates


Bioorg Med Chem Lett 7: 2967-2972 (1997)


Article DOI: 10.1016/S0960-894X(97)10119-6
BindingDB Entry DOI: 10.7270/Q26110VD
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50290868
PNG
((4aR,8aS)-6-Ethyl-8a-(3-hydroxy-phenyl)-3-methyl-4...)
Show SMILES CCN1CC[C@@]2(Cc3[nH]c(C(=O)N(C(C)C)C(C)C)c(C)c3C[C@H]2C1)c1cccc(O)c1
Show InChI InChI=1S/C27H39N3O2/c1-7-29-12-11-27(20-9-8-10-22(31)13-20)15-24-23(14-21(27)16-29)19(6)25(28-24)26(32)30(17(2)3)18(4)5/h8-10,13,17-18,21,28,31H,7,11-12,14-16H2,1-6H3/t21-,27+/m0/s1
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2.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates


Bioorg Med Chem Lett 7: 2967-2972 (1997)


Article DOI: 10.1016/S0960-894X(97)10119-6
BindingDB Entry DOI: 10.7270/Q26110VD
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19810
PNG
(CHEMBL118449 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


J Med Chem 41: 3563-7 (1998)


Article DOI: 10.1021/jm980295f
BindingDB Entry DOI: 10.7270/Q2G15ZZB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Delta-type opioid receptor


(MOUSE)
BDBM50290870
PNG
((4aR,8aR)-4a-(3-Hydroxy-phenyl)-3,7-dimethyl-4,4a,...)
Show SMILES CCN(CC)C(=O)c1[nH]c2C[C@H]3CN(C)CC[C@@]3(Cc2c1C)c1cccc(O)c1
Show InChI InChI=1S/C24H33N3O2/c1-5-27(6-2)23(29)22-16(3)20-14-24(17-8-7-9-19(28)12-17)10-11-26(4)15-18(24)13-21(20)25-22/h7-9,12,18,25,28H,5-6,10-11,13-15H2,1-4H3/t18-,24+/m0/s1
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates


Bioorg Med Chem Lett 7: 2967-2972 (1997)


Article DOI: 10.1016/S0960-894X(97)10119-6
BindingDB Entry DOI: 10.7270/Q26110VD
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11121
PNG
((2S)-1-[(2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]p...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccc(F)cc1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C20H20FN3O/c21-17-9-7-16(8-10-17)15-5-3-14(4-6-15)12-19(23)20(25)24-11-1-2-18(24)13-22/h3-10,18-19H,1-2,11-12,23H2/t18-,19-/m0/s1
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3.10 -48.6n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50408521
PNG
(CHEMBL129773)
Show SMILES CC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C27H36N6O7/c1-4-21(28-26(37)39-16-19-11-7-5-8-12-19)23(34)30-32-25(36)33-31-24(35)22(15-18(2)3)29-27(38)40-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H2,32,33,36)/t21-,22-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Relative binding affinity was measured for Cathepsin K


J Med Chem 41: 3923-7 (1998)


Article DOI: 10.1021/jm980474x
BindingDB Entry DOI: 10.7270/Q2Q81F87
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50066648
PNG
(((S)-3-Methyl-1-{3-[(S)-4-methyl-2-(pyridin-4-ylme...)
Show SMILES CC(C)C[C@@H](CN1CC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccncc2)C(=O)C1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H43N5O6/c1-21(2)14-25(33-30(39)41-19-23-8-6-5-7-9-23)16-36-17-27(28(37)18-36)34-29(38)26(15-22(3)4)35-31(40)42-20-24-10-12-32-13-11-24/h5-13,21-22,25-27H,14-20H2,1-4H3,(H,33,39)(H,34,38)(H,35,40)/t25-,26-,27?/m0/s1
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3.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


J Med Chem 41: 3563-7 (1998)


Article DOI: 10.1021/jm980295f
BindingDB Entry DOI: 10.7270/Q2G15ZZB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11122
PNG
((2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]p...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccccc1F)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C20H20FN3O/c21-18-6-2-1-5-17(18)15-9-7-14(8-10-15)12-19(23)20(25)24-11-3-4-16(24)13-22/h1-2,5-10,16,19H,3-4,11-12,23H2/t16-,19-/m0/s1
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5.30 -47.2n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50290871
PNG
((4aR,8aS)-6-Ethyl-8a-(3-hydroxy-phenyl)-3-methyl-4...)
Show SMILES CCN1CC[C@@]2(Cc3[nH]c(C(=O)N(C)C)c(C)c3C[C@H]2C1)c1cccc(O)c1
Show InChI InChI=1S/C23H31N3O2/c1-5-26-10-9-23(16-7-6-8-18(27)11-16)13-20-19(12-17(23)14-26)15(2)21(24-20)22(28)25(3)4/h6-8,11,17,24,27H,5,9-10,12-14H2,1-4H3/t17-,23+/m0/s1
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6.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates


Bioorg Med Chem Lett 7: 2967-2972 (1997)


Article DOI: 10.1016/S0960-894X(97)10119-6
BindingDB Entry DOI: 10.7270/Q26110VD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50450528
PNG
(CHEMBL2051964)
Show SMILES Cc1ccc(O)c(c1)C(=O)NC[C@]1(C)C[C@H](O)CC(C)(C)C1 |r|
Show InChI InChI=1S/C18H27NO3/c1-12-5-6-15(21)14(7-12)16(22)19-11-18(4)9-13(20)8-17(2,3)10-18/h5-7,13,20-21H,8-11H2,1-4H3,(H,19,22)/t13-,18-/m1/s1
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9.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Kappa opioid receptor using [3H]U-69593 radioligand in mouse brain homogenates


Bioorg Med Chem Lett 7: 2967-2972 (1997)


Article DOI: 10.1016/S0960-894X(97)10119-6
BindingDB Entry DOI: 10.7270/Q26110VD
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50182163
PNG
(4-[7-bromo-1-(2,5-difluoro-benzyl)-1H-benzoimidazo...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3cc(F)ccc3F)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H15BrF2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)12-5-13(21)18-15(6-12)26-9-27(18)8-10-4-11(22)2-3-14(10)23/h2-7,9H,8H2,1H3,(H3,24,25)
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10n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50079596
PNG
(((S)-1-{N'-[2-((S)-1-Benzyloxycarbonylamino-3-meth...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1csc(n1)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H39N5O6S/c1-20(2)15-24(33-30(39)41-17-22-11-7-5-8-12-22)27(37)35-36-28(38)26-19-43-29(32-26)25(16-21(3)4)34-31(40)42-18-23-13-9-6-10-14-23/h5-14,19-21,24-25H,15-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t24-,25-/m0/s1
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10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against human osteoclast cathepsin K


Bioorg Med Chem Lett 9: 1907-10 (1999)


BindingDB Entry DOI: 10.7270/Q2M61JGJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM50408515
PNG
(CHEMBL338770)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c1ccccc1OCc1ccccc1
Show InChI InChI=1S/C29H33N5O6/c1-20(2)17-24(30-29(38)40-19-22-13-7-4-8-14-22)27(36)32-34-28(37)33-31-26(35)23-15-9-10-16-25(23)39-18-21-11-5-3-6-12-21/h3-16,20,24H,17-19H2,1-2H3,(H,30,38)(H,31,35)(H,32,36)(H2,33,34,37)/t24-/m0/s1
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12n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Relative binding affinity was measured for Cathepsin K


J Med Chem 41: 3923-7 (1998)


Article DOI: 10.1021/jm980474x
BindingDB Entry DOI: 10.7270/Q2Q81F87
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11118
PNG
((2S)-1-[(2S)-2-amino-3-(4-phenylphenyl)propanoyl]p...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C20H21N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-13,22H2/t18-,19-/m0/s1
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13 -45.0n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233679
PNG
(CHEMBL399284 | N-[3'-(5-carbamimidoyl-2-methylsulf...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1c(C)cccc1NC(=O)CCCS(C)(=O)=O)C(N)=N
Show InChI InChI=1S/C24H27N3O5S4/c1-15-7-4-10-18(27-21(28)11-6-12-35(3,29)30)22(15)16-8-5-9-17(13-16)36(31,32)20-14-19(23(25)26)34-24(20)33-2/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H3,25,26)(H,27,28)
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14n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50290867
PNG
((4aR,8aS)-6-Ethyl-8a-(3-hydroxy-phenyl)-3-methyl-4...)
Show SMILES CCN1CC[C@@]2(Cc3[nH]c(C(N)=O)c(C)c3C[C@H]2C1)c1cccc(O)c1
Show InChI InChI=1S/C21H27N3O2/c1-3-24-8-7-21(14-5-4-6-16(25)9-14)11-18-17(10-15(21)12-24)13(2)19(23-18)20(22)26/h4-6,9,15,23,25H,3,7-8,10-12H2,1-2H3,(H2,22,26)/t15-,21+/m0/s1
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
inhibition of [3H]DADLE binding to delta-opioid receptor of mouse brain homogenates


Bioorg Med Chem Lett 7: 2967-2972 (1997)


Article DOI: 10.1016/S0960-894X(97)10119-6
BindingDB Entry DOI: 10.7270/Q26110VD
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM19810
PNG
(CHEMBL118449 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/m0/s1
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16n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


J Med Chem 41: 3563-7 (1998)


Article DOI: 10.1021/jm980295f
BindingDB Entry DOI: 10.7270/Q2G15ZZB
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50450528
PNG
(CHEMBL2051964)
Show SMILES Cc1ccc(O)c(c1)C(=O)NC[C@]1(C)C[C@H](O)CC(C)(C)C1 |r|
Show InChI InChI=1S/C18H27NO3/c1-12-5-6-15(21)14(7-12)16(22)19-11-18(4)9-13(20)8-17(2,3)10-18/h5-7,13,20-21H,8-11H2,1-4H3,(H,19,22)/t13-,18-/m1/s1
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16n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]DAMGO from mouse brain homogenate Mu opioid receptor


Bioorg Med Chem Lett 7: 2967-2972 (1997)


Article DOI: 10.1016/S0960-894X(97)10119-6
BindingDB Entry DOI: 10.7270/Q26110VD
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50182160
PNG
(4-[7-bromo-1-(2,6-dichloro-benzyl)-1H-benzoimidazo...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3c(Cl)cccc3Cl)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H15BrCl2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)10-5-12(21)18-15(6-10)26-9-27(18)8-11-13(22)3-2-4-14(11)23/h2-7,9H,8H2,1H3,(H3,24,25)
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20n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11119
PNG
((2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]p...)
Show SMILES Cc1ccc(cc1)-c1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1 |r|
Show InChI InChI=1S/C21H23N3O/c1-15-4-8-17(9-5-15)18-10-6-16(7-11-18)13-20(23)21(25)24-12-2-3-19(24)14-22/h4-11,19-20H,2-3,12-13,23H2,1H3/t19-,20-/m0/s1
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20 -43.9n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233691
PNG
(4-(2'-amino-6'-methyl-biphenyl-3-sulfonyl)-5-methy...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1c(C)cccc1N)C(N)=N
Show InChI InChI=1S/C19H19N3O2S3/c1-11-5-3-8-14(20)17(11)12-6-4-7-13(9-12)27(23,24)16-10-15(18(21)22)26-19(16)25-2/h3-10H,20H2,1-2H3,(H3,21,22)
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20n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50066650
PNG
(1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMIN...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H42N4O7/c1-21(2)15-26(34-30(39)41-19-23-11-7-5-8-12-23)28(37)32-17-25(36)18-33-29(38)27(16-22(3)4)35-31(40)42-20-24-13-9-6-10-14-24/h5-14,21-22,26-27H,15-20H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t26-,27-/m0/s1
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22n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity measured against cathepsin K.


J Med Chem 41: 4567-76 (1998)


Article DOI: 10.1021/jm980249f
BindingDB Entry DOI: 10.7270/Q26974TN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Complement C1s


(Homo sapiens (Human))
BDBM50233674
PNG
(6-{3-[3'-(5-carbamimidoyl-2-methylsulfanyl-thiophe...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1c(C)cccc1NC(=O)NCCCCCC(O)=O)C(N)=N
Show InChI InChI=1S/C26H30N4O5S3/c1-16-8-6-11-19(30-26(33)29-13-5-3-4-12-22(31)32)23(16)17-9-7-10-18(14-17)38(34,35)21-15-20(24(27)28)37-25(21)36-2/h6-11,14-15H,3-5,12-13H2,1-2H3,(H3,27,28)(H,31,32)(H2,29,30,33)
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22n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50066650
PNG
(1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMIN...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H42N4O7/c1-21(2)15-26(34-30(39)41-19-23-11-7-5-8-12-23)28(37)32-17-25(36)18-33-29(38)27(16-22(3)4)35-31(40)42-20-24-13-9-6-10-14-24/h5-14,21-22,26-27H,15-20H2,1-4H3,(H,32,37)(H,33,38)(H,34,39)(H,35,40)/t26-,27-/m0/s1
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22n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


J Med Chem 41: 3563-7 (1998)


Article DOI: 10.1021/jm980295f
BindingDB Entry DOI: 10.7270/Q2G15ZZB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM50066645
PNG
(CHEMBL432634 | {(S)-3-Methyl-1-[1-(4-methyl-pentyl...)
Show SMILES CC(C)CCCN1CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1
Show InChI InChI=1S/C25H39N3O4/c1-18(2)9-8-13-28-14-12-21(23(29)16-28)26-24(30)22(15-19(3)4)27-25(31)32-17-20-10-6-5-7-11-20/h5-7,10-11,18-19,21-22H,8-9,12-17H2,1-4H3,(H,26,30)(H,27,31)/t21?,22-/m0/s1
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25n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


J Med Chem 41: 3563-7 (1998)


Article DOI: 10.1021/jm980295f
BindingDB Entry DOI: 10.7270/Q2G15ZZB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11120
PNG
((2S)-1-[(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phe...)
Show SMILES COc1ccc(cc1OC)-c1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1 |r|
Show InChI InChI=1S/C22H25N3O3/c1-27-20-10-9-17(13-21(20)28-2)16-7-5-15(6-8-16)12-19(24)22(26)25-11-3-4-18(25)14-23/h5-10,13,18-19H,3-4,11-12,24H2,1-2H3/t18-,19-/m0/s1
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26 -43.3n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50408517
PNG
(CHEMBL340191)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c1cccc(OCc2ccccc2)c1 |r|
Show InChI InChI=1S/C29H33N5O6/c1-20(2)16-25(30-29(38)40-19-22-12-7-4-8-13-22)27(36)32-34-28(37)33-31-26(35)23-14-9-15-24(17-23)39-18-21-10-5-3-6-11-21/h3-15,17,20,25H,16,18-19H2,1-2H3,(H,30,38)(H,31,35)(H,32,36)(H2,33,34,37)/t25-/m0/s1
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27n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Relative binding affinity was measured for Cathepsin K


J Med Chem 41: 3923-7 (1998)


Article DOI: 10.1021/jm980474x
BindingDB Entry DOI: 10.7270/Q2Q81F87
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11113
PNG
(6-{[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl...)
Show SMILES O=C(CNCCNc1ccc(cn1)C#N)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C15H18N6O/c16-8-12-3-4-14(20-10-12)19-6-5-18-11-15(22)21-7-1-2-13(21)9-17/h3-4,10,13,18H,1-2,5-7,11H2,(H,19,20)/t13-/m0/s1
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27 -43.2n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50233686
PNG
(4-(2'-methyl-biphenyl-3-sulfonyl)-5-methylsulfanyl...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cccc(c1)-c1ccccc1C)C(N)=N
Show InChI InChI=1S/C19H18N2O2S3/c1-12-6-3-4-9-15(12)13-7-5-8-14(10-13)26(22,23)17-11-16(18(20)21)25-19(17)24-2/h3-11H,1-2H3,(H3,20,21)
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30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Complement C1s subcomponent


Bioorg Med Chem Lett 18: 1603-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.064
BindingDB Entry DOI: 10.7270/Q2K35TD4
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50182171
PNG
(4-(1-benzyl-7-bromo-1H-benzoimidazole-5-sulfonyl)-...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3ccccc3)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H17BrN4O2S3/c1-28-20-17(9-16(29-20)19(22)23)30(26,27)13-7-14(21)18-15(8-13)24-11-25(18)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H3,22,23)
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30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Complement C1s


(Homo sapiens (Human))
BDBM50182170
PNG
(4-[7-bromo-1-(2-fluoro-5-nitro-benzyl)-1H-benzoimi...)
Show SMILES CSc1sc(cc1S(=O)(=O)c1cc(Br)c2n(Cc3cc(ccc3F)[N+]([O-])=O)cnc2c1)C(N)=N
Show InChI InChI=1S/C20H15BrFN5O4S3/c1-32-20-17(7-16(33-20)19(23)24)34(30,31)12-5-13(21)18-15(6-12)25-9-26(18)8-10-4-11(27(28)29)2-3-14(10)22/h2-7,9H,8H2,1H3,(H3,23,24)
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30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of C1S


Bioorg Med Chem Lett 16: 2200-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.036
BindingDB Entry DOI: 10.7270/Q2251HSV
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50066653
PNG
(CHEMBL119219 | {(S)-3-Methyl-1-[4-oxo-1-(4-phenoxy...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C31H33N3O6/c1-21(2)17-26(33-31(38)39-20-22-9-5-3-6-10-22)29(36)32-27-18-34(19-28(27)35)30(37)23-13-15-25(16-14-23)40-24-11-7-4-8-12-24/h3-16,21,26-27H,17-20H2,1-2H3,(H,32,36)(H,33,38)/t26-,27?/m0/s1
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30n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


J Med Chem 41: 3563-7 (1998)


Article DOI: 10.1021/jm980295f
BindingDB Entry DOI: 10.7270/Q2G15ZZB
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50079595
PNG
(((R)-1-{[2-((S)-1-Benzyloxycarbonylamino-3-methyl-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)c1nc(cs1)C(=O)NN1CC[C@@](CC(C)C)(NC(=O)OCc2ccccc2)C1=O
Show InChI InChI=1S/C33H41N5O6S/c1-22(2)17-26(35-31(41)43-19-24-11-7-5-8-12-24)29-34-27(21-45-29)28(39)37-38-16-15-33(30(38)40,18-23(3)4)36-32(42)44-20-25-13-9-6-10-14-25/h5-14,21-23,26H,15-20H2,1-4H3,(H,35,41)(H,36,42)(H,37,39)/t26-,33-/m0/s1
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33n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against human osteoclast cathepsin K


Bioorg Med Chem Lett 9: 1907-10 (1999)


BindingDB Entry DOI: 10.7270/Q2M61JGJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11116
PNG
((2S)-1-[(2S)-2-amino-3-(4-iodophenyl)propanoyl]pyr...)
Show SMILES N[C@@H](Cc1ccc(I)cc1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C14H16IN3O/c15-11-5-3-10(4-6-11)8-13(17)14(19)18-7-1-2-12(18)9-16/h3-6,12-13H,1-2,7-8,17H2/t12-,13-/m0/s1
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34 -42.6n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11124
PNG
((2S)-1-[(2S)-2-amino-3-[4-(furan-2-yl)phenyl]propa...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccco1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C18H19N3O2/c19-12-15-3-1-9-21(15)18(22)16(20)11-13-5-7-14(8-6-13)17-4-2-10-23-17/h2,4-8,10,15-16H,1,3,9,11,20H2/t15-,16-/m0/s1
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36 -42.5n/an/an/an/an/a7.425



Johnson & Johnson Pharmaceutical



Assay Description
The progress of DPPIV inhibition by compounds was measured by recording the liberation of free pNA at 405 nm. IC50 was determined from the slope of r...


Bioorg Med Chem Lett 16: 123-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.09.037
BindingDB Entry DOI: 10.7270/Q2S180QJ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM19807
PNG
(CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/m0/s1
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39n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


J Med Chem 41: 3563-7 (1998)


Article DOI: 10.1021/jm980295f
BindingDB Entry DOI: 10.7270/Q2G15ZZB
More data for this
Ligand-Target Pair
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