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Compile Data Set for Download or QSAR

Found 41 hits with Last Name = 'diamond' and Initial = 'sl'   
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
dTDP-4-dehydrorhamnose 3,5-epimerase


(Mycobacterium tuberculosis H37Rv)
BDBM50481568
PNG
(CHEMBL592712)
Show SMILES C=CCn1c2ccccc2c2nnc(SCCCn3c4ccccc4[nH]c3=O)nc12
Show InChI InChI=1S/C22H20N6OS/c1-2-12-27-17-10-5-3-8-15(17)19-20(27)24-21(26-25-19)30-14-7-13-28-18-11-6-4-9-16(18)23-22(28)29/h2-6,8-11H,1,7,12-14H2,(H,23,29)
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62n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry


Bioorg Med Chem 18: 896-908 (2010)


Article DOI: 10.1016/j.bmc.2009.11.033
BindingDB Entry DOI: 10.7270/Q2N300SV
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase


(Mycobacterium tuberculosis H37Rv)
BDBM51599
PNG
(3-[3-[(5-ethyl-[1,2,4]triazin[5,6-b]indol-3-yl)thi...)
Show SMILES CCn1c2ccccc2c2nnc(SCCCn3c4ccccc4[nH]c3=O)nc12
Show InChI InChI=1S/C21H20N6OS/c1-2-26-16-10-5-3-8-14(16)18-19(26)23-20(25-24-18)29-13-7-12-27-17-11-6-4-9-15(17)22-21(27)28/h3-6,8-11H,2,7,12-13H2,1H3,(H,22,28)
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100n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry


Bioorg Med Chem 18: 896-908 (2010)


Article DOI: 10.1016/j.bmc.2009.11.033
BindingDB Entry DOI: 10.7270/Q2N300SV
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM51395
PNG
(CHEMBL263634 | N-[(2S)-1-[[[2-(3,4-dihydro-2H-quin...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)OCC(=O)N1CCCc2ccccc12
Show InChI InChI=1S/C28H33N5O6/c1-28(2,3)39-26(36)30-22(15-19-16-29-21-12-6-5-11-20(19)21)25(35)31-32-27(37)38-17-24(34)33-14-8-10-18-9-4-7-13-23(18)33/h4-7,9,11-13,16,22,29H,8,10,14-15,17H2,1-3H3,(H,30,36)(H,31,35)(H,32,37)/t22-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 3646-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.065
BindingDB Entry DOI: 10.7270/Q29Z95SV
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50377081
PNG
(CHEMBL258492)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)SCC(=O)N1CCCc2ccccc12
Show InChI InChI=1S/C28H33N5O5S/c1-28(2,3)38-26(36)30-22(15-19-16-29-21-12-6-5-11-20(19)21)25(35)31-32-27(37)39-17-24(34)33-14-8-10-18-9-4-7-13-23(18)33/h4-7,9,11-13,16,22,29H,8,10,14-15,17H2,1-3H3,(H,30,36)(H,31,35)(H,32,37)/t22-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 3646-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.065
BindingDB Entry DOI: 10.7270/Q29Z95SV
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50374666
PNG
(CHEMBL259450)
Show SMILES CCc1ccccc1NC(=O)CSC(=O)NNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C27H33N5O5S/c1-5-17-10-6-8-12-20(17)29-23(33)16-38-26(36)32-31-24(34)22(30-25(35)37-27(2,3)4)14-18-15-28-21-13-9-7-11-19(18)21/h6-13,15,22,28H,5,14,16H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)/t22-/m0/s1
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n/an/a 56n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


Bioorg Med Chem Lett 18: 210-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.107
BindingDB Entry DOI: 10.7270/Q2FN172C
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50374666
PNG
(CHEMBL259450)
Show SMILES CCc1ccccc1NC(=O)CSC(=O)NNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C27H33N5O5S/c1-5-17-10-6-8-12-20(17)29-23(33)16-38-26(36)32-31-24(34)22(30-25(35)37-27(2,3)4)14-18-15-28-21-13-9-7-11-19(18)21/h6-13,15,22,28H,5,14,16H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)/t22-/m0/s1
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n/an/a 56n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 3646-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.065
BindingDB Entry DOI: 10.7270/Q29Z95SV
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50377080
PNG
(CHEMBL259183)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)SC1CCN(C1=O)c1ccccc1
Show InChI InChI=1S/C27H31N5O5S/c1-27(2,3)37-25(35)29-21(15-17-16-28-20-12-8-7-11-19(17)20)23(33)30-31-26(36)38-22-13-14-32(24(22)34)18-9-5-4-6-10-18/h4-12,16,21-22,28H,13-15H2,1-3H3,(H,29,35)(H,30,33)(H,31,36)/t21-,22?/m0/s1
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n/an/a 110n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 3646-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.065
BindingDB Entry DOI: 10.7270/Q29Z95SV
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50377083
PNG
(CHEMBL259451)
Show SMILES CCc1ccccc1NC(=O)CSC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C25H32N4O5S/c1-5-18-13-9-10-14-19(18)26-21(30)16-35-24(33)29-28-22(31)20(15-17-11-7-6-8-12-17)27-23(32)34-25(2,3)4/h6-14,20H,5,15-16H2,1-4H3,(H,26,30)(H,27,32)(H,28,31)(H,29,33)/t20-/m0/s1
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n/an/a 115n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 3646-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.065
BindingDB Entry DOI: 10.7270/Q29Z95SV
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase


(Mycobacterium tuberculosis H37Rv)
BDBM50481568
PNG
(CHEMBL592712)
Show SMILES C=CCn1c2ccccc2c2nnc(SCCCn3c4ccccc4[nH]c3=O)nc12
Show InChI InChI=1S/C22H20N6OS/c1-2-12-27-17-10-5-3-8-15(17)19-20(27)24-21(26-25-19)30-14-7-13-28-18-11-6-4-9-16(18)23-22(28)29/h2-6,8-11H,1,7,12-14H2,(H,23,29)
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n/an/a 120n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry


Bioorg Med Chem 18: 896-908 (2010)


Article DOI: 10.1016/j.bmc.2009.11.033
BindingDB Entry DOI: 10.7270/Q2N300SV
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50374665
PNG
(CHEMBL272325)
Show SMILES CCc1ccccc1NC(=O)CSC(=O)NNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C22H25N5O3S/c1-2-14-7-3-5-9-18(14)25-20(28)13-31-22(30)27-26-21(29)17(23)11-15-12-24-19-10-6-4-8-16(15)19/h3-10,12,17,24H,2,11,13,23H2,1H3,(H,25,28)(H,26,29)(H,27,30)/t17-/m0/s1
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n/an/a 133n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


Bioorg Med Chem Lett 18: 210-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.107
BindingDB Entry DOI: 10.7270/Q2FN172C
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50374668
PNG
(CHEMBL558044)
Show SMILES CN(C)C(=O)CSc1nnc(o1)C(N)Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C16H19N5O2S/c1-21(2)14(22)9-24-16-20-19-15(23-16)12(17)7-10-8-18-13-6-4-3-5-11(10)13/h3-6,8,12,18H,7,9,17H2,1-2H3
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n/an/a 170n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


Bioorg Med Chem Lett 18: 210-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.107
BindingDB Entry DOI: 10.7270/Q2FN172C
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase


(Mycobacterium tuberculosis H37Rv)
BDBM51599
PNG
(3-[3-[(5-ethyl-[1,2,4]triazin[5,6-b]indol-3-yl)thi...)
Show SMILES CCn1c2ccccc2c2nnc(SCCCn3c4ccccc4[nH]c3=O)nc12
Show InChI InChI=1S/C21H20N6OS/c1-2-26-16-10-5-3-8-14(16)18-19(26)23-20(25-24-18)29-13-7-12-27-17-11-6-4-9-15(17)22-21(27)28/h3-6,8-11H,2,7,12-13H2,1H3,(H,22,28)
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n/an/a 200n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry


Bioorg Med Chem 18: 896-908 (2010)


Article DOI: 10.1016/j.bmc.2009.11.033
BindingDB Entry DOI: 10.7270/Q2N300SV
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50377079
PNG
(CHEMBL406930)
Show SMILES COC(=O)CSC(=O)NNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C20H26N4O6S/c1-20(2,3)30-18(27)22-15(9-12-10-21-14-8-6-5-7-13(12)14)17(26)23-24-19(28)31-11-16(25)29-4/h5-8,10,15,21H,9,11H2,1-4H3,(H,22,27)(H,23,26)(H,24,28)/t15-/m0/s1
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n/an/a 201n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 3646-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.065
BindingDB Entry DOI: 10.7270/Q29Z95SV
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM32784
PNG
(2-thiophenecarboxylic acid [5-amino-1-(benzenesulf...)
Show SMILES Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O4S2/c15-12-9-13(21-14(18)11-7-4-8-22-11)16-17(12)23(19,20)10-5-2-1-3-6-10/h1-9H,15H2
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n/an/a 250n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


Bioorg Med Chem Lett 17: 4761-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.091
BindingDB Entry DOI: 10.7270/Q2FT8KQD
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase/reductase


(Mycobacterium tuberculosis-Mycobacterium tuberculo...)
BDBM51599
PNG
(3-[3-[(5-ethyl-[1,2,4]triazin[5,6-b]indol-3-yl)thi...)
Show SMILES CCn1c2ccccc2c2nnc(SCCCn3c4ccccc4[nH]c3=O)nc12
Show InChI InChI=1S/C21H20N6OS/c1-2-26-16-10-5-3-8-14(16)18-19(26)23-20(25-24-18)29-13-7-12-27-17-11-6-4-9-15(17)22-21(27)28/h3-6,8-11H,2,7,12-13H2,1H3,(H,22,28)
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n/an/a 398n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis RmlC/RmlD expressed in Escherichia coli by spectrophotometry


Bioorg Med Chem 18: 896-908 (2010)


Article DOI: 10.1016/j.bmc.2009.11.033
BindingDB Entry DOI: 10.7270/Q2N300SV
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase


(Mycobacterium tuberculosis H37Rv)
BDBM50481569
PNG
(CHEMBL590576)
Show SMILES C=CCn1c2ccccc2c2nnc(nc12)S(=O)(=O)CCCn1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C22H20N6O3S/c1-2-12-27-17-10-5-3-8-15(17)19-20(27)24-21(26-25-19)32(30,31)14-7-13-28-18-11-6-4-9-16(18)23-22(28)29/h2-6,8-11H,1,7,12-14H2,(H,23,29)
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n/an/a 400n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry


Bioorg Med Chem 18: 896-908 (2010)


Article DOI: 10.1016/j.bmc.2009.11.033
BindingDB Entry DOI: 10.7270/Q2N300SV
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM32783
PNG
(2-thiophenecarboxylic acid [5-amino-1-(4-fluorophe...)
Show SMILES Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C14H10FN3O4S2/c15-9-3-5-10(6-4-9)24(20,21)18-12(16)8-13(17-18)22-14(19)11-2-1-7-23-11/h1-8H,16H2
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n/an/a 440n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


Bioorg Med Chem Lett 17: 4761-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.091
BindingDB Entry DOI: 10.7270/Q2FT8KQD
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase


(Mycobacterium tuberculosis H37Rv)
BDBM50481561
PNG
(CHEMBL592545)
Show SMILES Cn1c2ccccc2c2nnc(SCCCn3c4ccccc4[nH]c3=O)nc12
Show InChI InChI=1S/C20H18N6OS/c1-25-15-9-4-2-7-13(15)17-18(25)22-19(24-23-17)28-12-6-11-26-16-10-5-3-8-14(16)21-20(26)27/h2-5,7-10H,6,11-12H2,1H3,(H,21,27)
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n/an/a 500n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry


Bioorg Med Chem 18: 896-908 (2010)


Article DOI: 10.1016/j.bmc.2009.11.033
BindingDB Entry DOI: 10.7270/Q2N300SV
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50374667
PNG
(CHEMBL559173)
Show SMILES CCN(CC)C(=O)CSc1nnc(o1)C(N)Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C18H23N5O2S/c1-3-23(4-2)16(24)11-26-18-22-21-17(25-18)14(19)9-12-10-20-15-8-6-5-7-13(12)15/h5-8,10,14,20H,3-4,9,11,19H2,1-2H3
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n/an/a 510n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


Bioorg Med Chem Lett 18: 210-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.107
BindingDB Entry DOI: 10.7270/Q2FN172C
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM35509
PNG
(2-thiophenecarboxylic acid [5-amino-1-(4-methoxyph...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2cccs2)cc1N
Show InChI InChI=1S/C15H13N3O5S2/c1-22-10-4-6-11(7-5-10)25(20,21)18-13(16)9-14(17-18)23-15(19)12-3-2-8-24-12/h2-9H,16H2,1H3
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n/an/a 690n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


Bioorg Med Chem Lett 17: 4761-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.091
BindingDB Entry DOI: 10.7270/Q2FT8KQD
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM32784
PNG
(2-thiophenecarboxylic acid [5-amino-1-(benzenesulf...)
Show SMILES Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O4S2/c15-12-9-13(21-14(18)11-7-4-8-22-11)16-17(12)23(19,20)10-5-2-1-3-6-10/h1-9H,15H2
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n/an/a 700n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B preincubated for 17 hrs in buffer without DTT


Bioorg Med Chem Lett 17: 4761-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.091
BindingDB Entry DOI: 10.7270/Q2FT8KQD
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase


(Mycobacterium tuberculosis H37Rv)
BDBM50481567
PNG
(CHEMBL600648)
Show SMILES CCn1c2ccccc2c2nnc(nc12)S(=O)(=O)CCCn1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C21H20N6O3S/c1-2-26-16-10-5-3-8-14(16)18-19(26)23-20(25-24-18)31(29,30)13-7-12-27-17-11-6-4-9-15(17)22-21(27)28/h3-6,8-11H,2,7,12-13H2,1H3,(H,22,28)
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n/an/a 800n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry


Bioorg Med Chem 18: 896-908 (2010)


Article DOI: 10.1016/j.bmc.2009.11.033
BindingDB Entry DOI: 10.7270/Q2N300SV
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase


(Mycobacterium tuberculosis H37Rv)
BDBM50481565
PNG
(CHEMBL592546)
Show SMILES CCCn1c2ccccc2c2nnc(SCCCn3c4ccccc4[nH]c3=O)nc12
Show InChI InChI=1S/C22H22N6OS/c1-2-12-27-17-10-5-3-8-15(17)19-20(27)24-21(26-25-19)30-14-7-13-28-18-11-6-4-9-16(18)23-22(28)29/h3-6,8-11H,2,7,12-14H2,1H3,(H,23,29)
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n/an/a 1.25E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry


Bioorg Med Chem 18: 896-908 (2010)


Article DOI: 10.1016/j.bmc.2009.11.033
BindingDB Entry DOI: 10.7270/Q2N300SV
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM32756
PNG
(2-furancarboxylic acid [5-amino-1-(4-fluorophenyl)...)
Show SMILES Nc1cc(OC(=O)c2ccco2)nn1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C14H10FN3O5S/c15-9-3-5-10(6-4-9)24(20,21)18-12(16)8-13(17-18)23-14(19)11-2-1-7-22-11/h1-8H,16H2
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n/an/a 1.26E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


Bioorg Med Chem Lett 17: 4761-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.091
BindingDB Entry DOI: 10.7270/Q2FT8KQD
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM32784
PNG
(2-thiophenecarboxylic acid [5-amino-1-(benzenesulf...)
Show SMILES Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O4S2/c15-12-9-13(21-14(18)11-7-4-8-22-11)16-17(12)23(19,20)10-5-2-1-3-6-10/h1-9H,15H2
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B preincubated for 2 hrs in buffer without DTT


Bioorg Med Chem Lett 17: 4761-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.091
BindingDB Entry DOI: 10.7270/Q2FT8KQD
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM32784
PNG
(2-thiophenecarboxylic acid [5-amino-1-(benzenesulf...)
Show SMILES Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O4S2/c15-12-9-13(21-14(18)11-7-4-8-22-11)16-17(12)23(19,20)10-5-2-1-3-6-10/h1-9H,15H2
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B preincubated for 2 hrs in non-buffer solution without DTT


Bioorg Med Chem Lett 17: 4761-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.091
BindingDB Entry DOI: 10.7270/Q2FT8KQD
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM32665
PNG
(2-furancarboxylic acid [5-amino-1-(4-methylphenyl)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2ccco2)cc1N
Show InChI InChI=1S/C15H13N3O5S/c1-10-4-6-11(7-5-10)24(20,21)18-13(16)9-14(17-18)23-15(19)12-3-2-8-22-12/h2-9H,16H2,1H3
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n/an/a 1.75E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


Bioorg Med Chem Lett 17: 4761-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.091
BindingDB Entry DOI: 10.7270/Q2FT8KQD
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM32784
PNG
(2-thiophenecarboxylic acid [5-amino-1-(benzenesulf...)
Show SMILES Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O4S2/c15-12-9-13(21-14(18)11-7-4-8-22-11)16-17(12)23(19,20)10-5-2-1-3-6-10/h1-9H,15H2
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B preincubated for 17 hrs in non-buffer solution without DTT


Bioorg Med Chem Lett 17: 4761-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.091
BindingDB Entry DOI: 10.7270/Q2FT8KQD
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM32755
PNG
(2-thiophenecarboxylic acid [5-amino-1-(4-methylphe...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1nc(OC(=O)c2cccs2)cc1N
Show InChI InChI=1S/C15H13N3O4S2/c1-10-4-6-11(7-5-10)24(20,21)18-13(16)9-14(17-18)22-15(19)12-3-2-8-23-12/h2-9H,16H2,1H3
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n/an/a 1.99E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B


Bioorg Med Chem Lett 17: 4761-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.091
BindingDB Entry DOI: 10.7270/Q2FT8KQD
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase


(Mycobacterium tuberculosis H37Rv)
BDBM50481562
PNG
(CHEMBL589357)
Show SMILES O=c1[nH]c2ccccc2n1CCCSc1nnc2c(n1)n(Cc1ccccc1)c1ccccc21
Show InChI InChI=1S/C26H22N6OS/c33-26-27-20-12-5-7-14-22(20)31(26)15-8-16-34-25-28-24-23(29-30-25)19-11-4-6-13-21(19)32(24)17-18-9-2-1-3-10-18/h1-7,9-14H,8,15-17H2,(H,27,33)
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry


Bioorg Med Chem 18: 896-908 (2010)


Article DOI: 10.1016/j.bmc.2009.11.033
BindingDB Entry DOI: 10.7270/Q2N300SV
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50377078
PNG
(CHEMBL263661)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)NCC(=O)N1CCCc2ccccc12
Show InChI InChI=1S/C28H34N6O5/c1-28(2,3)39-27(38)31-22(15-19-16-29-21-12-6-5-11-20(19)21)25(36)32-33-26(37)30-17-24(35)34-14-8-10-18-9-4-7-13-23(18)34/h4-7,9,11-13,16,22,29H,8,10,14-15,17H2,1-3H3,(H,31,38)(H,32,36)(H2,30,33,37)/t22-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 3646-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.065
BindingDB Entry DOI: 10.7270/Q29Z95SV
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM32784
PNG
(2-thiophenecarboxylic acid [5-amino-1-(benzenesulf...)
Show SMILES Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O4S2/c15-12-9-13(21-14(18)11-7-4-8-22-11)16-17(12)23(19,20)10-5-2-1-3-6-10/h1-9H,15H2
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B preincubated for 24 hrs in buffer without DTT


Bioorg Med Chem Lett 17: 4761-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.091
BindingDB Entry DOI: 10.7270/Q2FT8KQD
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase


(Mycobacterium tuberculosis H37Rv)
BDBM50481566
PNG
(CHEMBL589358)
Show SMILES O=c1[nH]c2ccccc2n1CCCSc1nnc2c(n1)[nH]c1ccccc21
Show InChI InChI=1S/C19H16N6OS/c26-19-21-14-8-3-4-9-15(14)25(19)10-5-11-27-18-22-17-16(23-24-18)12-6-1-2-7-13(12)20-17/h1-4,6-9H,5,10-11H2,(H,21,26)(H,20,22,24)
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n/an/a 3.30E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry


Bioorg Med Chem 18: 896-908 (2010)


Article DOI: 10.1016/j.bmc.2009.11.033
BindingDB Entry DOI: 10.7270/Q2N300SV
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM32784
PNG
(2-thiophenecarboxylic acid [5-amino-1-(benzenesulf...)
Show SMILES Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O4S2/c15-12-9-13(21-14(18)11-7-4-8-22-11)16-17(12)23(19,20)10-5-2-1-3-6-10/h1-9H,15H2
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B preincubated for 24 hrs in non-buffer solution without DTT


Bioorg Med Chem Lett 17: 4761-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.091
BindingDB Entry DOI: 10.7270/Q2FT8KQD
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM32784
PNG
(2-thiophenecarboxylic acid [5-amino-1-(benzenesulf...)
Show SMILES Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O4S2/c15-12-9-13(21-14(18)11-7-4-8-22-11)16-17(12)23(19,20)10-5-2-1-3-6-10/h1-9H,15H2
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n/an/a 9.00E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B preincubated for 2 hrs in assay buffer with DTT


Bioorg Med Chem Lett 17: 4761-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.091
BindingDB Entry DOI: 10.7270/Q2FT8KQD
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase


(Mycobacterium tuberculosis H37Rv)
BDBM50481563
PNG
(CHEMBL600848)
Show SMILES C=CCn1c2ccccc2c2nnc(SCn3c4ccccc4[nH]c3=O)nc12
Show InChI InChI=1S/C20H16N6OS/c1-2-11-25-15-9-5-3-7-13(15)17-18(25)22-19(24-23-17)28-12-26-16-10-6-4-8-14(16)21-20(26)27/h2-10H,1,11-12H2,(H,21,27)
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n/an/a 1.03E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry


Bioorg Med Chem 18: 896-908 (2010)


Article DOI: 10.1016/j.bmc.2009.11.033
BindingDB Entry DOI: 10.7270/Q2N300SV
More data for this
Ligand-Target Pair
dTDP-4-dehydrorhamnose 3,5-epimerase


(Mycobacterium tuberculosis H37Rv)
BDBM50481564
PNG
(CHEMBL590085)
Show SMILES Cc1ccc2n(CC=C)c3nc(SCCCn4c5ccccc5[nH]c4=O)nnc3c2c1
Show InChI InChI=1S/C23H22N6OS/c1-3-11-28-18-10-9-15(2)14-16(18)20-21(28)25-22(27-26-20)31-13-6-12-29-19-8-5-4-7-17(19)24-23(29)30/h3-5,7-10,14H,1,6,11-13H2,2H3,(H,24,30)
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis RmlC expressed in Escherichia coli by spectrophotometry


Bioorg Med Chem 18: 896-908 (2010)


Article DOI: 10.1016/j.bmc.2009.11.033
BindingDB Entry DOI: 10.7270/Q2N300SV
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50377082
PNG
(CHEMBL430225)
Show SMILES CCc1ccccc1NC(=O)CSC(=O)NNC(=O)CCc1c[nH]c2ccccc12
Show InChI InChI=1S/C22H24N4O3S/c1-2-15-7-3-5-9-18(15)24-21(28)14-30-22(29)26-25-20(27)12-11-16-13-23-19-10-6-4-8-17(16)19/h3-10,13,23H,2,11-12,14H2,1H3,(H,24,28)(H,25,27)(H,26,29)
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n/an/a 2.18E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 18: 3646-51 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.065
BindingDB Entry DOI: 10.7270/Q29Z95SV
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50374664
PNG
(CHEMBL258148)
Show SMILES CCc1ccccc1NC(=O)CSC(=O)NNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C27H33N5O5S/c1-5-17-10-6-8-12-20(17)29-23(33)16-38-26(36)32-31-24(34)22(30-25(35)37-27(2,3)4)14-18-15-28-21-13-9-7-11-19(18)21/h6-13,15,22,28H,5,14,16H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)/t22-/m1/s1
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UniChem

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Article
PubMed
n/an/a 3.40E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


Bioorg Med Chem Lett 18: 210-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.107
BindingDB Entry DOI: 10.7270/Q2FN172C
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM32784
PNG
(2-thiophenecarboxylic acid [5-amino-1-(benzenesulf...)
Show SMILES Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O4S2/c15-12-9-13(21-14(18)11-7-4-8-22-11)16-17(12)23(19,20)10-5-2-1-3-6-10/h1-9H,15H2
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PC cid
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UniChem

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Article
PubMed
n/an/a 4.54E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B preincubated for 17 hrs in assay buffer with DTT


Bioorg Med Chem Lett 17: 4761-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.091
BindingDB Entry DOI: 10.7270/Q2FT8KQD
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM32784
PNG
(2-thiophenecarboxylic acid [5-amino-1-(benzenesulf...)
Show SMILES Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O4S2/c15-12-9-13(21-14(18)11-7-4-8-22-11)16-17(12)23(19,20)10-5-2-1-3-6-10/h1-9H,15H2
PDB
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UniChem

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Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B preincubated for 24 hrs in assay buffer with DTT


Bioorg Med Chem Lett 17: 4761-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.091
BindingDB Entry DOI: 10.7270/Q2FT8KQD
More data for this
Ligand-Target Pair