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Compile Data Set for Download or QSAR

Found 222 hits with Last Name = 'menard' and Initial = 'r'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50037996
PNG
(1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimido...)
Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1
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6n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 42: 3251-64 (1999)


Article DOI: 10.1021/jm9806998
BindingDB Entry DOI: 10.7270/Q2CF9QSX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50079881
PNG
(3-(7-Carbamimidoyl-naphthalen-2-yl)-2-{4-[1-(1-imi...)
Show SMILES CC(=N)N1CCC(CC1)Oc1ccc(cc1)C(Cc1ccc2ccc(cc2c1)C(N)=[NH2+])C(O)=O
Show InChI InChI=1S/C27H30N4O3/c1-17(28)31-12-10-24(11-13-31)34-23-8-6-20(7-9-23)25(27(32)33)15-18-2-3-19-4-5-21(26(29)30)16-22(19)14-18/h2-9,14,16,24-25,28H,10-13,15H2,1H3,(H3,29,30)(H,32,33)/p+1
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13n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor Xa


J Med Chem 42: 3251-64 (1999)


Article DOI: 10.1021/jm9806998
BindingDB Entry DOI: 10.7270/Q2CF9QSX
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50079882
PNG
(1-[(R)-5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydro-...)
Show SMILES C[C@H]1CNc2cc(ccc2C1)S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N1CCCCC1C(O)=O
Show InChI InChI=1S/C22H34N6O5S/c1-14-11-15-7-8-16(12-18(15)26-13-14)34(32,33)27-17(5-4-9-25-22(23)24)20(29)28-10-3-2-6-19(28)21(30)31/h7-8,12,14,17,19,26-27H,2-6,9-11,13H2,1H3,(H,30,31)(H4,23,24,25)/p+1/t14-,17-,19?/m1/s1
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19n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 42: 3251-64 (1999)


Article DOI: 10.1021/jm9806998
BindingDB Entry DOI: 10.7270/Q2CF9QSX
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50070632
PNG
(4-[2-(3-Benzenesulfonylamino-phenoxy)-ethylamino]-...)
Show SMILES O=S(=O)(Nc1cccc(OCCNc2ccncc2)c1)c1ccccc1
Show InChI InChI=1S/C19H19N3O3S/c23-26(24,19-7-2-1-3-8-19)22-17-5-4-6-18(15-17)25-14-13-21-16-9-11-20-12-10-16/h1-12,15,22H,13-14H2,(H,20,21)
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23n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


J Med Chem 42: 3251-64 (1999)


Article DOI: 10.1021/jm9806998
BindingDB Entry DOI: 10.7270/Q2CF9QSX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50080477
PNG
(3-[(S)-3-(Naphthalene-2-sulfonylamino)-2-oxo-pyrro...)
Show SMILES NC(=N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
Show InChI InChI=1S/C22H22N4O3S/c23-21(24)18-7-3-4-15(12-18)14-26-11-10-20(22(26)27)25-30(28,29)19-9-8-16-5-1-2-6-17(16)13-19/h1-9,12-13,20,25H,10-11,14H2,(H3,23,24)/t20-/m0/s1
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80n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor Xa


J Med Chem 42: 3251-64 (1999)


Article DOI: 10.1021/jm9806998
BindingDB Entry DOI: 10.7270/Q2CF9QSX
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM86095
PNG
(2-Cyanopyrrolidine Derivative, 24)
Show SMILES CC(C)CC(NC(=O)C(=C\c1ccccc1)\c1ccccc1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C26H29N3O2/c1-19(2)16-24(26(31)29-15-9-14-22(29)18-27)28-25(30)23(21-12-7-4-8-13-21)17-20-10-5-3-6-11-20/h3-8,10-13,17,19,22,24H,9,14-16H2,1-2H3,(H,28,30)/b23-17+/t22-,24?/m0/s1
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5.30E+3 -29.9n/an/an/an/an/a6.023



The M S University of Baroda



Assay Description
The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...


J Enzyme Inhib Med Chem 23: 190-7 (2008)


Article DOI: 10.1080/14756360701504842
BindingDB Entry DOI: 10.7270/Q2DV1HFC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM86096
PNG
(2-Cyanopyrrolidine Derivative, 25)
Show SMILES CC(C)CC(NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C18H23N3O2/c1-13(2)11-16(18(23)21-10-6-9-15(21)12-19)20-17(22)14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-11H2,1-2H3,(H,20,22)/t15-,16?/m0/s1
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8.60E+3 -28.7n/an/an/an/an/a6.023



The M S University of Baroda



Assay Description
The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...


J Enzyme Inhib Med Chem 23: 190-7 (2008)


Article DOI: 10.1080/14756360701504842
BindingDB Entry DOI: 10.7270/Q2DV1HFC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM86094
PNG
(2-Cyanopyrrolidine Derivative, 23)
Show SMILES COc1ccc(\C=C\C(=O)NC(CC(C)C)C(=O)N2CCC[C@H]2C#N)cc1 |r|
Show InChI InChI=1S/C21H27N3O3/c1-15(2)13-19(21(26)24-12-4-5-17(24)14-22)23-20(25)11-8-16-6-9-18(27-3)10-7-16/h6-11,15,17,19H,4-5,12-13H2,1-3H3,(H,23,25)/b11-8+/t17-,19?/m0/s1
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6.70E+4 -23.7n/an/an/an/an/a6.023



The M S University of Baroda



Assay Description
The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...


J Enzyme Inhib Med Chem 23: 190-7 (2008)


Article DOI: 10.1080/14756360701504842
BindingDB Entry DOI: 10.7270/Q2DV1HFC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM86099
PNG
(2-Cyanopyrrolidine Derivative, 28)
Show SMILES O=C(NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C#N)C(=C\c1ccccc1)\c1ccccc1 |r|
Show InChI InChI=1S/C29H27N3O2/c30-21-25-17-10-18-32(25)29(34)27(20-23-13-6-2-7-14-23)31-28(33)26(24-15-8-3-9-16-24)19-22-11-4-1-5-12-22/h1-9,11-16,19,25,27H,10,17-18,20H2,(H,31,33)/b26-19+/t25-,27?/m0/s1
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7.50E+4 -23.4n/an/an/an/an/a6.023



The M S University of Baroda



Assay Description
The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...


J Enzyme Inhib Med Chem 23: 190-7 (2008)


Article DOI: 10.1080/14756360701504842
BindingDB Entry DOI: 10.7270/Q2DV1HFC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM86093
PNG
(2-Cyanopyrrolidine Derivative, 22)
Show SMILES CC(C)CC(NC(=O)\C=C\c1ccccc1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C20H25N3O2/c1-15(2)13-18(20(25)23-12-6-9-17(23)14-21)22-19(24)11-10-16-7-4-3-5-8-16/h3-5,7-8,10-11,15,17-18H,6,9,12-13H2,1-2H3,(H,22,24)/b11-10+/t17-,18?/m0/s1
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8.50E+4 -23.1n/an/an/an/an/a6.023



The M S University of Baroda



Assay Description
The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...


J Enzyme Inhib Med Chem 23: 190-7 (2008)


Article DOI: 10.1080/14756360701504842
BindingDB Entry DOI: 10.7270/Q2DV1HFC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM86094
PNG
(2-Cyanopyrrolidine Derivative, 23)
Show SMILES COc1ccc(\C=C\C(=O)NC(CC(C)C)C(=O)N2CCC[C@H]2C#N)cc1 |r|
Show InChI InChI=1S/C21H27N3O3/c1-15(2)13-19(21(26)24-12-4-5-17(24)14-22)23-20(25)11-8-16-6-9-18(27-3)10-7-16/h6-11,15,17,19H,4-5,12-13H2,1-3H3,(H,23,25)/b11-8+/t17-,19?/m0/s1
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9.20E+4 -22.9n/an/an/an/an/a6.023



The M S University of Baroda



Assay Description
The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...


J Enzyme Inhib Med Chem 23: 190-7 (2008)


Article DOI: 10.1080/14756360701504842
BindingDB Entry DOI: 10.7270/Q2DV1HFC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM86097
PNG
(2-Cyanopyrrolidine Derivative, 26)
Show SMILES O=C(NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C#N)\C=C\c1ccccc1 |r|
Show InChI InChI=1S/C23H23N3O2/c24-17-20-12-7-15-26(20)23(28)21(16-19-10-5-2-6-11-19)25-22(27)14-13-18-8-3-1-4-9-18/h1-6,8-11,13-14,20-21H,7,12,15-16H2,(H,25,27)/b14-13+/t20-,21?/m0/s1
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>1.00E+5>-22.7n/an/an/an/an/a6.023



The M S University of Baroda



Assay Description
The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...


J Enzyme Inhib Med Chem 23: 190-7 (2008)


Article DOI: 10.1080/14756360701504842
BindingDB Entry DOI: 10.7270/Q2DV1HFC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM86098
PNG
(2-Cyanopyrrolidine Derivative, 27)
Show SMILES COc1ccc(\C=C\C(=O)NC(Cc2ccccc2)C(=O)N2CCC[C@H]2C#N)cc1 |r|
Show InChI InChI=1S/C24H25N3O3/c1-30-21-12-9-18(10-13-21)11-14-23(28)26-22(16-19-6-3-2-4-7-19)24(29)27-15-5-8-20(27)17-25/h2-4,6-7,9-14,20,22H,5,8,15-16H2,1H3,(H,26,28)/b14-11+/t20-,22?/m0/s1
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>1.00E+5>-22.7n/an/an/an/an/a6.023



The M S University of Baroda



Assay Description
The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...


J Enzyme Inhib Med Chem 23: 190-7 (2008)


Article DOI: 10.1080/14756360701504842
BindingDB Entry DOI: 10.7270/Q2DV1HFC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM86100
PNG
(2-Cyanopyrrolidine Derivative, 29)
Show SMILES O=C(NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C#N)c1ccccc1 |r|
Show InChI InChI=1S/C21H21N3O2/c22-15-18-12-7-13-24(18)21(26)19(14-16-8-3-1-4-9-16)23-20(25)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-14H2,(H,23,25)/t18-,19?/m0/s1
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>1.00E+5>-22.7n/an/an/an/an/a6.023



The M S University of Baroda



Assay Description
The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...


J Enzyme Inhib Med Chem 23: 190-7 (2008)


Article DOI: 10.1080/14756360701504842
BindingDB Entry DOI: 10.7270/Q2DV1HFC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM86100
PNG
(2-Cyanopyrrolidine Derivative, 29)
Show SMILES O=C(NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C#N)c1ccccc1 |r|
Show InChI InChI=1S/C21H21N3O2/c22-15-18-12-7-13-24(18)21(26)19(14-16-8-3-1-4-9-16)23-20(25)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-14H2,(H,23,25)/t18-,19?/m0/s1
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>1.00E+5>-22.7n/an/an/an/an/a6.023



The M S University of Baroda



Assay Description
The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...


J Enzyme Inhib Med Chem 23: 190-7 (2008)


Article DOI: 10.1080/14756360701504842
BindingDB Entry DOI: 10.7270/Q2DV1HFC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM86098
PNG
(2-Cyanopyrrolidine Derivative, 27)
Show SMILES COc1ccc(\C=C\C(=O)NC(Cc2ccccc2)C(=O)N2CCC[C@H]2C#N)cc1 |r|
Show InChI InChI=1S/C24H25N3O3/c1-30-21-12-9-18(10-13-21)11-14-23(28)26-22(16-19-6-3-2-4-7-19)24(29)27-15-5-8-20(27)17-25/h2-4,6-7,9-14,20,22H,5,8,15-16H2,1H3,(H,26,28)/b14-11+/t20-,22?/m0/s1
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>1.00E+5>-22.7n/an/an/an/an/a6.023



The M S University of Baroda



Assay Description
The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...


J Enzyme Inhib Med Chem 23: 190-7 (2008)


Article DOI: 10.1080/14756360701504842
BindingDB Entry DOI: 10.7270/Q2DV1HFC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM86097
PNG
(2-Cyanopyrrolidine Derivative, 26)
Show SMILES O=C(NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C#N)\C=C\c1ccccc1 |r|
Show InChI InChI=1S/C23H23N3O2/c24-17-20-12-7-15-26(20)23(28)21(16-19-10-5-2-6-11-19)25-22(27)14-13-18-8-3-1-4-9-18/h1-6,8-11,13-14,20-21H,7,12,15-16H2,(H,25,27)/b14-13+/t20-,21?/m0/s1
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>1.00E+5>-22.7n/an/an/an/an/a6.023



The M S University of Baroda



Assay Description
The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...


J Enzyme Inhib Med Chem 23: 190-7 (2008)


Article DOI: 10.1080/14756360701504842
BindingDB Entry DOI: 10.7270/Q2DV1HFC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM86096
PNG
(2-Cyanopyrrolidine Derivative, 25)
Show SMILES CC(C)CC(NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C18H23N3O2/c1-13(2)11-16(18(23)21-10-6-9-15(21)12-19)20-17(22)14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-11H2,1-2H3,(H,20,22)/t15-,16?/m0/s1
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>1.00E+5>-22.7n/an/an/an/an/a6.023



The M S University of Baroda



Assay Description
The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...


J Enzyme Inhib Med Chem 23: 190-7 (2008)


Article DOI: 10.1080/14756360701504842
BindingDB Entry DOI: 10.7270/Q2DV1HFC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM86095
PNG
(2-Cyanopyrrolidine Derivative, 24)
Show SMILES CC(C)CC(NC(=O)C(=C\c1ccccc1)\c1ccccc1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C26H29N3O2/c1-19(2)16-24(26(31)29-15-9-14-22(29)18-27)28-25(30)23(21-12-7-4-8-13-21)17-20-10-5-3-6-11-20/h3-8,10-13,17,19,22,24H,9,14-16H2,1-2H3,(H,28,30)/b23-17+/t22-,24?/m0/s1
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>1.00E+5>-22.7n/an/an/an/an/a6.023



The M S University of Baroda



Assay Description
The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...


J Enzyme Inhib Med Chem 23: 190-7 (2008)


Article DOI: 10.1080/14756360701504842
BindingDB Entry DOI: 10.7270/Q2DV1HFC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM86093
PNG
(2-Cyanopyrrolidine Derivative, 22)
Show SMILES CC(C)CC(NC(=O)\C=C\c1ccccc1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C20H25N3O2/c1-15(2)13-18(20(25)23-12-6-9-17(23)14-21)22-19(24)11-10-16-7-4-3-5-8-16/h3-5,7-8,10-11,15,17-18H,6,9,12-13H2,1-2H3,(H,22,24)/b11-10+/t17-,18?/m0/s1
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The M S University of Baroda



Assay Description
The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...


J Enzyme Inhib Med Chem 23: 190-7 (2008)


Article DOI: 10.1080/14756360701504842
BindingDB Entry DOI: 10.7270/Q2DV1HFC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM86099
PNG
(2-Cyanopyrrolidine Derivative, 28)
Show SMILES O=C(NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C#N)C(=C\c1ccccc1)\c1ccccc1 |r|
Show InChI InChI=1S/C29H27N3O2/c30-21-25-17-10-18-32(25)29(34)27(20-23-13-6-2-7-14-23)31-28(33)26(24-15-8-3-9-16-24)19-22-11-4-1-5-12-22/h1-9,11-16,19,25,27H,10,17-18,20H2,(H,31,33)/b26-19+/t25-,27?/m0/s1
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The M S University of Baroda



Assay Description
The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...


J Enzyme Inhib Med Chem 23: 190-7 (2008)


Article DOI: 10.1080/14756360701504842
BindingDB Entry DOI: 10.7270/Q2DV1HFC
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121904
PNG
(CHEMBL30401 | [(S)-1-((3S,4R)-2-Oxo-4-phenoxy-azet...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H](NC1=O)Oc1ccccc1)OCc1ccccc1
Show InChI InChI=1S/C26H25N3O5/c30-23(28-22-24(31)29-25(22)34-20-14-8-3-9-15-20)21(16-18-10-4-1-5-11-18)27-26(32)33-17-19-12-6-2-7-13-19/h1-15,21-22,25H,16-17H2,(H,27,32)(H,28,30)(H,29,31)/t21-,22+,25+/m0/s1
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currently NAEJA Pharmaceutical Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 13: 139-41 (2002)


BindingDB Entry DOI: 10.7270/Q27W6BJB
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 0.0000270n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020833
PNG
(CHEMBL326137 | [(3-Chloro-2-mercapto-benzoyl)-cycl...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cccc(Cl)c1S
Show InChI InChI=1S/C14H16ClNO3S/c15-11-7-3-6-10(13(11)20)14(19)16(8-12(17)18)9-4-1-2-5-9/h3,6-7,9,20H,1-2,4-5,8H2,(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020840
PNG
(CHEMBL113276 | [Cyclopentyl-(2-mercapto-3-methoxy-...)
Show SMILES COc1cccc(C(=O)N(CC(O)=O)C2CCCC2)c1S
Show InChI InChI=1S/C15H19NO4S/c1-20-12-8-4-7-11(14(12)21)15(19)16(9-13(17)18)10-5-2-3-6-10/h4,7-8,10,21H,2-3,5-6,9H2,1H3,(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020824
PNG
(CHEMBL325659 | [Cyclopentyl-(3-fluoro-2-mercapto-b...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cccc(F)c1S
Show InChI InChI=1S/C14H16FNO3S/c15-11-7-3-6-10(13(11)20)14(19)16(8-12(17)18)9-4-1-2-5-9/h3,6-7,9,20H,1-2,4-5,8H2,(H,17,18)
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n/an/a 0.000550n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020829
PNG
(CHEMBL114242 | [(2-Acetylsulfanyl-3-fluoro-benzoyl...)
Show SMILES CC(=O)Sc1c(F)cccc1C(=O)N(CC(O)=O)C1CCCC1
Show InChI InChI=1S/C16H18FNO4S/c1-10(19)23-15-12(7-4-8-13(15)17)16(22)18(9-14(20)21)11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H,20,21)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020830
PNG
(CHEMBL263056 | [Cyclopentyl-(2-mercapto-3-trifluor...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cccc(c1S)C(F)(F)F
Show InChI InChI=1S/C15H16F3NO3S/c16-15(17,18)11-7-3-6-10(13(11)23)14(22)19(8-12(20)21)9-4-1-2-5-9/h3,6-7,9,23H,1-2,4-5,8H2,(H,20,21)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020831
PNG
(CHEMBL113315 | [(2-Acetylsulfanyl-3-methyl-benzoyl...)
Show SMILES CC(=O)Sc1c(C)cccc1C(=O)N(CC(O)=O)C1CCCC1
Show InChI InChI=1S/C17H21NO4S/c1-11-6-5-9-14(16(11)23-12(2)19)17(22)18(10-15(20)21)13-7-3-4-8-13/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,20,21)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020842
PNG
(CHEMBL114294 | [Cyclopentyl-(3,5-dichloro-2-mercap...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cc(Cl)cc(Cl)c1S
Show InChI InChI=1S/C14H15Cl2NO3S/c15-8-5-10(13(21)11(16)6-8)14(20)17(7-12(18)19)9-3-1-2-4-9/h5-6,9,21H,1-4,7H2,(H,18,19)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020841
PNG
(CHEMBL324242 | [Cyclopentyl-(2-mercapto-3-methyl-b...)
Show SMILES Cc1cccc(C(=O)N(CC(O)=O)C2CCCC2)c1S
Show InChI InChI=1S/C15H19NO3S/c1-10-5-4-8-12(14(10)20)15(19)16(9-13(17)18)11-6-2-3-7-11/h4-5,8,11,20H,2-3,6-7,9H2,1H3,(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020825
PNG
(CHEMBL112168 | [Cyclopentyl-(2-mercapto-benzoyl)-a...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1ccccc1S
Show InChI InChI=1S/C14H17NO3S/c16-13(17)9-15(10-5-1-2-6-10)14(18)11-7-3-4-8-12(11)19/h3-4,7-8,10,19H,1-2,5-6,9H2,(H,16,17)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020823
PNG
(CHEMBL112477 | [(2-Acetylsulfanyl-benzoyl)-cyclope...)
Show SMILES CC(=O)Sc1ccccc1C(=O)N(CC(O)=O)C1CCCC1
Show InChI InChI=1S/C16H19NO4S/c1-11(18)22-14-9-5-4-8-13(14)16(21)17(10-15(19)20)12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10H2,1H3,(H,19,20)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020832
PNG
(CHEMBL112589 | [(4-Acetylsulfanyl-benzoyl)-cyclope...)
Show SMILES CC(=O)Sc1ccc(cc1)C(=O)N(CC(O)=O)C1CCCC1
Show InChI InChI=1S/C16H19NO4S/c1-11(18)22-14-8-6-12(7-9-14)16(21)17(10-15(19)20)13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3,(H,19,20)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020821
PNG
(CHEMBL113612 | [Cyclopentyl-(4-mercapto-benzoyl)-a...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1ccc(S)cc1
Show InChI InChI=1S/C14H17NO3S/c16-13(17)9-15(11-3-1-2-4-11)14(18)10-5-7-12(19)8-6-10/h5-8,11,19H,1-4,9H2,(H,16,17)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020827
PNG
(CHEMBL324898 | [Cyclopentyl-(3-mercapto-benzoyl)-a...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cccc(S)c1
Show InChI InChI=1S/C14H17NO3S/c16-13(17)9-15(11-5-1-2-6-11)14(18)10-4-3-7-12(19)8-10/h3-4,7-8,11,19H,1-2,5-6,9H2,(H,16,17)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020838
PNG
(CHEMBL323879 | [(3-Acetylsulfanyl-benzoyl)-cyclope...)
Show SMILES CC(=O)Sc1cccc(c1)C(=O)N(CC(O)=O)C1CCCC1
Show InChI InChI=1S/C16H19NO4S/c1-11(18)22-14-8-4-5-12(9-14)16(21)17(10-15(19)20)13-6-2-3-7-13/h4-5,8-9,13H,2-3,6-7,10H2,1H3,(H,19,20)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020820
PNG
(CHEMBL112922 | [(5-Chloro-2-mercapto-benzoyl)-cycl...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cc(Cl)ccc1S
Show InChI InChI=1S/C14H16ClNO3S/c15-9-5-6-12(20)11(7-9)14(19)16(8-13(17)18)10-3-1-2-4-10/h5-7,10,20H,1-4,8H2,(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020828
PNG
(CHEMBL324676 | [Cyclopentyl-(3,5-dichloro-2-hydrox...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C14H15Cl2NO4/c15-8-5-10(13(20)11(16)6-8)14(21)17(7-12(18)19)9-3-1-2-4-9/h5-6,9,20H,1-4,7H2,(H,18,19)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020826
PNG
(CHEMBL112630 | {Cyclopentyl-[2-(2,2-dimethyl-propi...)
Show SMILES CC(C)(C)C(=O)Sc1ccccc1C(=O)N(CC(O)=O)C1CCCC1
Show InChI InChI=1S/C19H25NO4S/c1-19(2,3)18(24)25-15-11-7-6-10-14(15)17(23)20(12-16(21)22)13-8-4-5-9-13/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,21,22)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020822
PNG
(CHEMBL112545 | [(4-Chloro-2-mercapto-benzoyl)-cycl...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1ccc(Cl)cc1S
Show InChI InChI=1S/C14H16ClNO3S/c15-9-5-6-11(12(20)7-9)14(19)16(8-13(17)18)10-3-1-2-4-10/h5-7,10,20H,1-4,8H2,(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50121902
PNG
(CHEMBL287630 | [(S)-1-((2S,3R)-2-Benzenesulfonyl-4...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@@H](NC1=O)S(=O)(=O)c1ccccc1)OCc1ccccc1
Show InChI InChI=1S/C26H25N3O6S/c30-23(28-22-24(31)29-25(22)36(33,34)20-14-8-3-9-15-20)21(16-18-10-4-1-5-11-18)27-26(32)35-17-19-12-6-2-7-13-19/h1-15,21-22,25H,16-17H2,(H,27,32)(H,28,30)(H,29,31)/t21-,22+,25-/m0/s1
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currently NAEJA Pharmaceutical Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cathepsin L


Bioorg Med Chem Lett 13: 139-41 (2002)


BindingDB Entry DOI: 10.7270/Q27W6BJB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50121907
PNG
(CHEMBL31788 | [(S)-1-((3R,4S)-2-Oxo-4-phenylsulfan...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@@H](NC1=O)Sc1ccccc1)OCc1ccccc1
Show InChI InChI=1S/C26H25N3O4S/c30-23(28-22-24(31)29-25(22)34-20-14-8-3-9-15-20)21(16-18-10-4-1-5-11-18)27-26(32)33-17-19-12-6-2-7-13-19/h1-15,21-22,25H,16-17H2,(H,27,32)(H,28,30)(H,29,31)/t21-,22+,25-/m0/s1
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currently NAEJA Pharmaceutical Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Cathepsin L


Bioorg Med Chem Lett 13: 139-41 (2002)


BindingDB Entry DOI: 10.7270/Q27W6BJB
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020839
PNG
(CHEMBL324703 | [Cyclopentyl-(2-nitro-benzoyl)-amin...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C14H16N2O5/c17-13(18)9-15(10-5-1-2-6-10)14(19)11-7-3-4-8-12(11)16(20)21/h3-4,7-8,10H,1-2,5-6,9H2,(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020837
PNG
(CHEMBL114018 | [(2-Acetoxy-3,5-dichloro-benzoyl)-c...)
Show SMILES CCOC(=O)CN(C1CCCC1)C(=O)c1cc(Cl)cc(Cl)c1OC(C)=O
Show InChI InChI=1S/C18H21Cl2NO5/c1-3-25-16(23)10-21(13-6-4-5-7-13)18(24)14-8-12(19)9-15(20)17(14)26-11(2)22/h8-9,13H,3-7,10H2,1-2H3
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020836
PNG
(CHEMBL115153 | N-Carboxymethyl-N-cyclopentyl-phtha...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C15H17NO5/c17-13(18)9-16(10-5-1-2-6-10)14(19)11-7-3-4-8-12(11)15(20)21/h3-4,7-8,10H,1-2,5-6,9H2,(H,17,18)(H,20,21)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020835
PNG
(CHEMBL111976 | [(2-Acetylsulfanyl-3-isopropyl-benz...)
Show SMILES CC(C)c1cccc(C(=O)N(CC(O)=O)C2CCCC2)c1SC(C)=O
Show InChI InChI=1S/C19H25NO4S/c1-12(2)15-9-6-10-16(18(15)25-13(3)21)19(24)20(11-17(22)23)14-7-4-5-8-14/h6,9-10,12,14H,4-5,7-8,11H2,1-3H3,(H,22,23)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)
BDBM50020834
PNG
(CHEMBL325305 | [Cyclopentyl-(3-isopropyl-2-mercapt...)
Show SMILES CC(C)c1cccc(C(=O)N(CC(O)=O)C2CCCC2)c1S
Show InChI InChI=1S/C17H23NO3S/c1-11(2)13-8-5-9-14(16(13)22)17(21)18(10-15(19)20)12-6-3-4-7-12/h5,8-9,11-12,22H,3-4,6-7,10H2,1-2H3,(H,19,20)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme


J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50121041
PNG
(CHEMBL326093 | [(S)-1-((R)-4,7-Dioxo-4-(S)-oxo-4la...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@H]2N(CCS2(=O)=O)C1=O)OCc1ccccc1
Show InChI InChI=1S/C22H23N3O6S/c26-19(24-18-20(27)25-11-12-32(29,30)21(18)25)17(13-15-7-3-1-4-8-15)23-22(28)31-14-16-9-5-2-6-10-16/h1-10,17-18,21H,11-14H2,(H,23,28)(H,24,26)/t17-,18+,21-/m0/s1
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currently NAEJA Pharmaceutical Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin K cysteine protease


Bioorg Med Chem Lett 12: 3417-9 (2002)


BindingDB Entry DOI: 10.7270/Q280520T
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121039
PNG
(CHEMBL114410 | [(S)-2-Cyclohexyl-1-((5S,6R)-4,4,7-...)
Show SMILES O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@H]1[C@H]2N(CCS2(=O)=O)C1=O)OCc1ccccc1
Show InChI InChI=1S/C22H29N3O6S/c26-19(24-18-20(27)25-11-12-32(29,30)21(18)25)17(13-15-7-3-1-4-8-15)23-22(28)31-14-16-9-5-2-6-10-16/h2,5-6,9-10,15,17-18,21H,1,3-4,7-8,11-14H2,(H,23,28)(H,24,26)/t17-,18+,21-/m0/s1
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currently NAEJA Pharmaceutical Inc.

Curated by ChEMBL


Assay Description
In vitro Inhibitory activity of the compound was determined against Cathepsin S cysteine protease by using Cbz-Val-Arg-AMC


Bioorg Med Chem Lett 12: 3417-9 (2002)


BindingDB Entry DOI: 10.7270/Q280520T
More data for this
Ligand-Target Pair
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