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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 5767   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin B


(Homo sapiens (Human))
BDBM93204
PNG
(Mercaptomethyl ketone Inhibitor, 53)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)CSCC(O)=O |r|
Show InChI InChI=1S/C26H33N3O7S/c27-13-5-4-8-21(23(31)16-37-17-24(32)33)28-25(34)22(14-18-9-11-20(30)12-10-18)29-26(35)36-15-19-6-2-1-3-7-19/h1-3,6-7,9-12,21-22,30H,4-5,8,13-17,27H2,(H,28,34)(H,29,35)(H,32,33)/t21-,22-/m0/s1
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2n/an/an/an/an/an/a5.5n/a



University of California-Berkeley



Assay Description
A fluorometric high-throughput assay for activity against cathepsin B was performed in 96-well microtiter plates. The assay were performed in Dynate...


J Comb Chem 5: 869-80 (2003)


Article DOI: 10.1021/cc034008r
BindingDB Entry DOI: 10.7270/Q28914GH
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM93203
PNG
(Mercaptomethyl ketone Inhibitor, 52)
Show SMILES NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CSCC(O)=O |r|
Show InChI InChI=1S/C26H33N3O6S/c27-14-8-7-13-21(23(30)17-36-18-24(31)32)28-25(33)22(15-19-9-3-1-4-10-19)29-26(34)35-16-20-11-5-2-6-12-20/h1-6,9-12,21-22H,7-8,13-18,27H2,(H,28,33)(H,29,34)(H,31,32)/t21-,22-/m0/s1
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4.70n/an/an/an/an/an/a5.5n/a



University of California-Berkeley



Assay Description
A fluorometric high-throughput assay for activity against cathepsin B was performed in 96-well microtiter plates. The assay were performed in Dynate...


J Comb Chem 5: 869-80 (2003)


Article DOI: 10.1021/cc034008r
BindingDB Entry DOI: 10.7270/Q28914GH
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM93196
PNG
(Mercaptomethyl ketone Inhibitor, 45)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#8]-[#6]-c1ccccc1)-[#6](=O)-[#6]-[#16]-[#6]-[#6]-[#6](=O)-[#6]-1-[#6]-[#6]-[#6](=O)-[#7]-1 |r|
Show InChI InChI=1S/C31H40N6O6S/c32-30(33)34-16-7-12-23(27(39)20-44-17-15-26(38)24-13-14-28(40)35-24)36-29(41)25(18-21-8-3-1-4-9-21)37-31(42)43-19-22-10-5-2-6-11-22/h1-6,8-11,23-25H,7,12-20H2,(H,35,40)(H,36,41)(H,37,42)(H4,32,33,34)/t23-,24?,25-/m0/s1
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13n/an/an/an/an/an/a5.5n/a



University of California-Berkeley



Assay Description
A fluorometric high-throughput assay for activity against cathepsin B was performed in 96-well microtiter plates. The assay were performed in Dynate...


J Comb Chem 5: 869-80 (2003)


Article DOI: 10.1021/cc034008r
BindingDB Entry DOI: 10.7270/Q28914GH
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM93198
PNG
(Mercaptomethyl ketone Inhibitor, 47)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#8]-[#6]-c1ccccc1)-[#6](=O)-[#6]-[#16]-c1cc(Cl)c(Cl)cc1Cl |r|
Show InChI InChI=1S/C30H32Cl3N5O5S/c31-21-14-23(33)27(15-22(21)32)44-17-26(40)24(7-4-12-36-29(34)35)37-28(41)25(13-18-8-10-20(39)11-9-18)38-30(42)43-16-19-5-2-1-3-6-19/h1-3,5-6,8-11,14-15,24-25,39H,4,7,12-13,16-17H2,(H,37,41)(H,38,42)(H4,34,35,36)/t24-,25-/m0/s1
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50n/an/an/an/an/an/a5.5n/a



University of California-Berkeley



Assay Description
A fluorometric high-throughput assay for activity against cathepsin B was performed in 96-well microtiter plates. The assay were performed in Dynate...


J Comb Chem 5: 869-80 (2003)


Article DOI: 10.1021/cc034008r
BindingDB Entry DOI: 10.7270/Q28914GH
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM93202
PNG
(Mercaptomethyl ketone Inhibitor, 51)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)CSCCC(=O)C1CCC(=O)N1 |r|
Show InChI InChI=1S/C28H42N4O6S/c1-19(2)16-23(32-28(37)38-17-20-8-4-3-5-9-20)27(36)31-21(10-6-7-14-29)25(34)18-39-15-13-24(33)22-11-12-26(35)30-22/h3-5,8-9,19,21-23H,6-7,10-18,29H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)/t21-,22?,23-/m0/s1
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50n/an/an/an/an/an/a5.5n/a



University of California-Berkeley



Assay Description
A fluorometric high-throughput assay for activity against cathepsin B was performed in 96-well microtiter plates. The assay were performed in Dynate...


J Comb Chem 5: 869-80 (2003)


Article DOI: 10.1021/cc034008r
BindingDB Entry DOI: 10.7270/Q28914GH
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM93197
PNG
(Mercaptomethyl ketone Inhibitor, 46)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#8]-[#6]-c1ccccc1)-[#6](=O)-[#6]-[#16]-[#6]-[#6]-[#6](=O)-[#6]-1-[#6]-[#6]-[#6](=O)-[#7]-1 |r|
Show InChI InChI=1S/C31H40N6O7S/c32-30(33)34-15-4-7-23(27(40)19-45-16-14-26(39)24-12-13-28(41)35-24)36-29(42)25(17-20-8-10-22(38)11-9-20)37-31(43)44-18-21-5-2-1-3-6-21/h1-3,5-6,8-11,23-25,38H,4,7,12-19H2,(H,35,41)(H,36,42)(H,37,43)(H4,32,33,34)/t23-,24?,25-/m0/s1
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110n/an/an/an/an/an/a5.5n/a



University of California-Berkeley



Assay Description
A fluorometric high-throughput assay for activity against cathepsin B was performed in 96-well microtiter plates. The assay were performed in Dynate...


J Comb Chem 5: 869-80 (2003)


Article DOI: 10.1021/cc034008r
BindingDB Entry DOI: 10.7270/Q28914GH
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM93201
PNG
(Mercaptomethyl ketone Inhibitor, 50)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)CSCc1ccccc1 |r|
Show InChI InChI=1S/C28H39N3O4S/c1-21(2)17-25(31-28(34)35-18-22-11-5-3-6-12-22)27(33)30-24(15-9-10-16-29)26(32)20-36-19-23-13-7-4-8-14-23/h3-8,11-14,21,24-25H,9-10,15-20,29H2,1-2H3,(H,30,33)(H,31,34)/t24-,25-/m0/s1
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111n/an/an/an/an/an/a5.5n/a



University of California-Berkeley



Assay Description
A fluorometric high-throughput assay for activity against cathepsin B was performed in 96-well microtiter plates. The assay were performed in Dynate...


J Comb Chem 5: 869-80 (2003)


Article DOI: 10.1021/cc034008r
BindingDB Entry DOI: 10.7270/Q28914GH
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM93200
PNG
(Mercaptomethyl ketone Inhibitor, 49)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)CSCCCc1ccccc1 |r|
Show InChI InChI=1S/C30H43N3O4S/c1-23(2)20-27(33-30(36)37-21-25-14-7-4-8-15-25)29(35)32-26(17-9-10-18-31)28(34)22-38-19-11-16-24-12-5-3-6-13-24/h3-8,12-15,23,26-27H,9-11,16-22,31H2,1-2H3,(H,32,35)(H,33,36)/t26-,27-/m0/s1
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130n/an/an/an/an/an/a5.5n/a



University of California-Berkeley



Assay Description
A fluorometric high-throughput assay for activity against cathepsin B was performed in 96-well microtiter plates. The assay were performed in Dynate...


J Comb Chem 5: 869-80 (2003)


Article DOI: 10.1021/cc034008r
BindingDB Entry DOI: 10.7270/Q28914GH
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM93199
PNG
(Mercaptomethyl ketone Inhibitor, 48)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#8]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#6]-[#16]-[#6]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C30H43N5O4S/c1-22(2)19-26(35-30(38)39-20-24-13-7-4-8-14-24)28(37)34-25(16-9-17-33-29(31)32)27(36)21-40-18-10-15-23-11-5-3-6-12-23/h3-8,11-14,22,25-26H,9-10,15-21H2,1-2H3,(H,34,37)(H,35,38)(H4,31,32,33)/t25-,26-/m0/s1
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140n/an/an/an/an/an/a5.5n/a



University of California-Berkeley



Assay Description
A fluorometric high-throughput assay for activity against cathepsin B was performed in 96-well microtiter plates. The assay were performed in Dynate...


J Comb Chem 5: 869-80 (2003)


Article DOI: 10.1021/cc034008r
BindingDB Entry DOI: 10.7270/Q28914GH
More data for this
Ligand-Target Pair