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Compile Data Set for Download or QSAR

Found 130 hits with Last Name = 'kuo' and Initial = 'cc'   
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 S


(Homo sapiens (Human))
BDBM50320036
PNG
(CHEMBL1086235 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C31H38N4O9/c1-2-44-27(36)18-32-31(40)28(37)26(20-43-19-22-12-7-4-8-13-22)34-30(39)25(16-21-10-5-3-6-11-21)33-29(38)23-14-9-15-24(17-23)35(41)42/h4,7-9,12-15,17,21,25-26H,2-3,5-6,10-11,16,18-20H2,1H3,(H,32,40)(H,33,38)(H,34,39)/t25-,26?/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320040
PNG
(CHEMBL1085728 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(OC(C)=O)cc1 |r|
Show InChI InChI=1S/C33H41N3O9/c1-3-44-29(38)19-34-33(42)30(39)28(21-43-20-24-12-8-5-9-13-24)36-32(41)27(18-23-10-6-4-7-11-23)35-31(40)25-14-16-26(17-15-25)45-22(2)37/h5,8-9,12-17,23,27-28H,3-4,6-7,10-11,18-21H2,1-2H3,(H,34,42)(H,35,40)(H,36,41)/t27-,28?/m0/s1
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n/an/a 2n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320065
PNG
(CHEMBL1085970 | Glycine, N-[(3S)-4-Benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Cl)c(N)c1 |r|
Show InChI InChI=1S/C31H39ClN4O7/c1-2-43-27(37)17-34-31(41)28(38)26(19-42-18-21-11-7-4-8-12-21)36-30(40)25(15-20-9-5-3-6-10-20)35-29(39)22-13-14-23(32)24(33)16-22/h4,7-8,11-14,16,20,25-26H,2-3,5-6,9-10,15,17-19,33H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t25-,26?/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320057
PNG
(CHEMBL1083620 | ethyl 2-(4-(benzyloxy)-3-((S)-2-(5...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)o1 |r|
Show InChI InChI=1S/C29H36BrN3O8/c1-2-40-25(34)16-31-29(38)26(35)22(18-39-17-20-11-7-4-8-12-20)33-27(36)21(15-19-9-5-3-6-10-19)32-28(37)23-13-14-24(30)41-23/h4,7-8,11-14,19,21-22H,2-3,5-6,9-10,15-18H2,1H3,(H,31,38)(H,32,37)(H,33,36)/t21-,22?/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320039
PNG
(CHEMBL1085726 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(OC)ccc1[N+]([O-])=O |r|
Show InChI InChI=1S/C32H40N4O10/c1-3-46-28(37)18-33-32(41)29(38)26(20-45-19-22-12-8-5-9-13-22)35-31(40)25(16-21-10-6-4-7-11-21)34-30(39)24-17-23(44-2)14-15-27(24)36(42)43/h5,8-9,12-15,17,21,25-26H,3-4,6-7,10-11,16,18-20H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)/t25-,26?/m0/s1
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n/an/a 3.10n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320046
PNG
(CHEMBL1083930 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1(C)CC1 |r|
Show InChI InChI=1S/C29H41N3O7/c1-3-39-24(33)17-30-27(36)25(34)23(19-38-18-21-12-8-5-9-13-21)31-26(35)22(16-20-10-6-4-7-11-20)32-28(37)29(2)14-15-29/h5,8-9,12-13,20,22-23H,3-4,6-7,10-11,14-19H2,1-2H3,(H,30,36)(H,31,35)(H,32,37)/t22-,23?/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320041
PNG
(CHEMBL1083919 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(SC)ccc1Cl |r|
Show InChI InChI=1S/C32H40ClN3O7S/c1-3-43-28(37)18-34-32(41)29(38)27(20-42-19-22-12-8-5-9-13-22)36-31(40)26(16-21-10-6-4-7-11-21)35-30(39)24-17-23(44-2)14-15-25(24)33/h5,8-9,12-15,17,21,26-27H,3-4,6-7,10-11,16,18-20H2,1-2H3,(H,34,41)(H,35,39)(H,36,40)/t26-,27?/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320042
PNG
(CHEMBL1085729 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C=Cc1cc(OC)ccc1OC |r,w:35.36|
Show InChI InChI=1S/C35H45N3O9/c1-4-47-32(40)21-36-35(43)33(41)29(23-46-22-25-13-9-6-10-14-25)38-34(42)28(19-24-11-7-5-8-12-24)37-31(39)18-15-26-20-27(44-2)16-17-30(26)45-3/h6,9-10,13-18,20,24,28-29H,4-5,7-8,11-12,19,21-23H2,1-3H3,(H,36,43)(H,37,39)(H,38,42)/t28-,29?/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320047
PNG
(CHEMBL1085966 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1=CC(=O)CC(C)(C)O1 |r,t:37|
Show InChI InChI=1S/C32H43N3O9/c1-4-43-27(37)18-33-31(41)28(38)25(20-42-19-22-13-9-6-10-14-22)35-29(39)24(15-21-11-7-5-8-12-21)34-30(40)26-16-23(36)17-32(2,3)44-26/h6,9-10,13-14,16,21,24-25H,4-5,7-8,11-12,15,17-20H2,1-3H3,(H,33,41)(H,34,40)(H,35,39)/t24-,25?/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320035
PNG
(CHEMBL1083318 | Glycine, N-[(3S)-4-Benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C29H42N4O8/c1-2-41-25(34)18-30-28(37)26(35)24(20-40-19-22-11-7-4-8-12-22)31-27(36)23(17-21-9-5-3-6-10-21)32-29(38)33-13-15-39-16-14-33/h4,7-8,11-12,21,23-24H,2-3,5-6,9-10,13-20H2,1H3,(H,30,37)(H,31,36)(H,32,38)/t23-,24?/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50439674
PNG
(RICOLINOSTAT | US8609678, 2-(diphenylamino)-N-(7-(...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
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n/an/a 4.70n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50015233
PNG
(CHEMBL3262727)
Show SMILES ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)n1ccc2cccnc12
Show InChI InChI=1S/C16H13N3O4S/c20-15(18-21)7-6-12-3-1-5-14(11-12)24(22,23)19-10-8-13-4-2-9-17-16(13)19/h1-11,21H,(H,18,20)/b7-6+
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Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121549
PNG
(CHEMBL347111 | Morpholine-4-carboxylic acid {1-[(b...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C24H34N4O4/c25-16-21(18-32-17-20-9-5-2-6-10-20)26-23(29)22(15-19-7-3-1-4-8-19)27-24(30)28-11-13-31-14-12-28/h2,5-6,9-10,19,21-22H,1,3-4,7-8,11-15,17-18H2,(H,26,29)(H,27,30)/t21-,22+/m1/s1
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n/an/a 5.5n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320051
PNG
(CHEMBL1085974 | ethyl 2-(4-(benzyloxy)-3-((S)-3-cy...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(C)c1[N+]([O-])=O |r|
Show InChI InChI=1S/C32H40N4O9/c1-3-45-27(37)18-33-32(41)29(38)26(20-44-19-23-14-8-5-9-15-23)35-31(40)25(17-22-12-6-4-7-13-22)34-30(39)24-16-10-11-21(2)28(24)36(42)43/h5,8-11,14-16,22,25-26H,3-4,6-7,12-13,17-20H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)/t25-,26?/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320060
PNG
(CHEMBL1085982 | ethyl 2-(4-(benzyloxy)-3-((S)-3-cy...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)Cc1cccc2ccccc12 |r|
Show InChI InChI=1S/C36H43N3O7/c1-2-46-33(41)22-37-36(44)34(42)31(24-45-23-26-14-7-4-8-15-26)39-35(43)30(20-25-12-5-3-6-13-25)38-32(40)21-28-18-11-17-27-16-9-10-19-29(27)28/h4,7-11,14-19,25,30-31H,2-3,5-6,12-13,20-24H2,1H3,(H,37,44)(H,38,40)(H,39,43)/t30-,31?/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320064
PNG
(CHEMBL1085969 | Methyl 2-amino-4-([(1S)-2-(1-[(ben...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(C(=O)OC)c(N)c1 |r|
Show InChI InChI=1S/C33H42N4O9/c1-3-46-28(38)18-35-32(42)29(39)27(20-45-19-22-12-8-5-9-13-22)37-31(41)26(16-21-10-6-4-7-11-21)36-30(40)23-14-15-24(25(34)17-23)33(43)44-2/h5,8-9,12-15,17,21,26-27H,3-4,6-7,10-11,16,18-20,34H2,1-2H3,(H,35,42)(H,36,40)(H,37,41)/t26-,27?/m0/s1
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n/an/a 5.80n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320053
PNG
(CHEMBL1085976 | ethyl 2-(4-(benzyloxy)-3-((S)-3-cy...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(F)c1F |r|
Show InChI InChI=1S/C31H37F2N3O7/c1-2-43-26(37)17-34-31(41)28(38)25(19-42-18-21-12-7-4-8-13-21)36-30(40)24(16-20-10-5-3-6-11-20)35-29(39)22-14-9-15-23(32)27(22)33/h4,7-9,12-15,20,24-25H,2-3,5-6,10-11,16-19H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t24-,25?/m0/s1
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n/an/a 5.90n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121549
PNG
(CHEMBL347111 | Morpholine-4-carboxylic acid {1-[(b...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C24H34N4O4/c25-16-21(18-32-17-20-9-5-2-6-10-20)26-23(29)22(15-19-7-3-1-4-8-19)27-24(30)28-11-13-31-14-12-28/h2,5-6,9-10,19,21-22H,1,3-4,7-8,11-15,17-18H2,(H,26,29)(H,27,30)/t21-,22+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human B cells


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320058
PNG
(CHEMBL1085980 | ethyl 2-(4-(benzyloxy)-3-((S)-3-cy...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cncc(C)n1 |r|
Show InChI InChI=1S/C30H39N5O7/c1-3-42-26(36)17-32-30(40)27(37)25(19-41-18-22-12-8-5-9-13-22)35-28(38)23(14-21-10-6-4-7-11-21)34-29(39)24-16-31-15-20(2)33-24/h5,8-9,12-13,15-16,21,23,25H,3-4,6-7,10-11,14,17-19H2,1-2H3,(H,32,40)(H,34,39)(H,35,38)/t23-,25?/m0/s1
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n/an/a 6.10n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320052
PNG
(CHEMBL1085975 | ethyl 2-(4-(benzyloxy)-3-((S)-3-cy...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C32H41N3O7/c1-3-42-28(36)19-33-32(40)29(37)27(21-41-20-24-12-8-5-9-13-24)35-31(39)26(18-23-10-6-4-7-11-23)34-30(38)25-16-14-22(2)15-17-25/h5,8-9,12-17,23,26-27H,3-4,6-7,10-11,18-21H2,1-2H3,(H,33,40)(H,34,38)(H,35,39)/t26-,27?/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320056
PNG
(CHEMBL1085979 | ethyl 2-((S)-3-((S)-2-(2-amino-5-b...)
Show SMILES CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Br)ccc1N |r|
Show InChI InChI=1S/C31H39BrN4O7/c1-2-43-27(37)17-34-31(41)28(38)26(19-42-18-21-11-7-4-8-12-21)36-30(40)25(15-20-9-5-3-6-10-20)35-29(39)23-16-22(32)13-14-24(23)33/h4,7-8,11-14,16,20,25-26H,2-3,5-6,9-10,15,17-19,33H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t25-,26-/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320043
PNG
(CHEMBL1085730 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C(=O)c1cccs1 |r|
Show InChI InChI=1S/C30H37N3O8S/c1-2-41-25(34)17-31-29(38)26(35)23(19-40-18-21-12-7-4-8-13-21)33-28(37)22(16-20-10-5-3-6-11-20)32-30(39)27(36)24-14-9-15-42-24/h4,7-9,12-15,20,22-23H,2-3,5-6,10-11,16-19H2,1H3,(H,31,38)(H,32,39)(H,33,37)/t22-,23-/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320061
PNG
(CHEMBL1085983 | ethyl 2-(4-(benzyloxy)-3-((S)-3-cy...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2n1C |r|
Show InChI InChI=1S/C34H42N4O7/c1-3-45-30(39)20-35-34(43)31(40)27(22-44-21-24-14-8-5-9-15-24)37-32(41)26(18-23-12-6-4-7-13-23)36-33(42)29-19-25-16-10-11-17-28(25)38(29)2/h5,8-11,14-17,19,23,26-27H,3-4,6-7,12-13,18,20-22H2,1-2H3,(H,35,43)(H,36,42)(H,37,41)/t26-,27?/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320044
PNG
(CHEMBL1083923 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)Cc1cccs1 |r|
Show InChI InChI=1S/C30H39N3O7S/c1-2-40-27(35)18-31-30(38)28(36)25(20-39-19-22-12-7-4-8-13-22)33-29(37)24(16-21-10-5-3-6-11-21)32-26(34)17-23-14-9-15-41-23/h4,7-9,12-15,21,24-25H,2-3,5-6,10-11,16-20H2,1H3,(H,31,38)(H,32,34)(H,33,37)/t24-,25?/m0/s1
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n/an/a 7.20n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320037
PNG
(CHEMBL1085727 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Cl)ccc1[N+]([O-])=O |r|
Show InChI InChI=1S/C31H37ClN4O9/c1-2-45-27(37)17-33-31(41)28(38)25(19-44-18-21-11-7-4-8-12-21)35-30(40)24(15-20-9-5-3-6-10-20)34-29(39)23-16-22(32)13-14-26(23)36(42)43/h4,7-8,11-14,16,20,24-25H,2-3,5-6,9-10,15,17-19H2,1H3,(H,33,41)(H,34,39)(H,35,40)/t24-,25?/m0/s1
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n/an/a 8n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320048
PNG
(CHEMBL1085971 | Glycine, N-[(3S)-4-benzyloxy-(2S)-...)
Show SMILES CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc2-c3ccccc3C(=O)c12 |r|
Show InChI InChI=1S/C35H37N3O8/c1-4-46-29(39)18-36-35(44)32(41)28(20-45-19-22-11-6-5-7-12-22)38-34(43)27(17-21(2)3)37-33(42)26-16-10-15-24-23-13-8-9-14-25(23)31(40)30(24)26/h5-16,21,27-28H,4,17-20H2,1-3H3,(H,36,44)(H,37,42)(H,38,43)/t27-,28-/m0/s1
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n/an/a 8.80n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 9.40n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320045
PNG
(CHEMBL1085731 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(s1)[N+]([O-])=O |r|
Show InChI InChI=1S/C29H36N4O9S/c1-2-42-25(34)16-30-29(38)26(35)22(18-41-17-20-11-7-4-8-12-20)32-27(36)21(15-19-9-5-3-6-10-19)31-28(37)23-13-14-24(43-23)33(39)40/h4,7-8,11-14,19,21-22H,2-3,5-6,9-10,15-18H2,1H3,(H,30,38)(H,31,37)(H,32,36)/t21-,22?/m0/s1
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n/an/a 10.3n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320054
PNG
(CHEMBL1085977 | ethyl 2-((S)-4-(benzyloxy)-3-((S)-...)
Show SMILES CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(F)ccc1F |r|
Show InChI InChI=1S/C31H37F2N3O7/c1-2-43-27(37)17-34-31(41)28(38)26(19-42-18-21-11-7-4-8-12-21)36-30(40)25(15-20-9-5-3-6-10-20)35-29(39)23-16-22(32)13-14-24(23)33/h4,7-8,11-14,16,20,25-26H,2-3,5-6,9-10,15,17-19H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t25-,26-/m0/s1
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n/an/a 11.5n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320063
PNG
(CHEMBL1085968 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Cl)c(NC(=O)OC(C)(C)C)c1 |r|
Show InChI InChI=1S/C36H47ClN4O9/c1-5-49-30(42)20-38-34(46)31(43)29(22-48-21-24-14-10-7-11-15-24)40-33(45)28(18-23-12-8-6-9-13-23)39-32(44)25-16-17-26(37)27(19-25)41-35(47)50-36(2,3)4/h7,10-11,14-17,19,23,28-29H,5-6,8-9,12-13,18,20-22H2,1-4H3,(H,38,46)(H,39,44)(H,40,45)(H,41,47)/t28-,29?/m0/s1
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n/an/a 15.7n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320038
PNG
(CHEMBL1085984 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Cl)cc(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C31H37ClN4O9/c1-2-45-27(37)17-33-31(41)28(38)26(19-44-18-21-11-7-4-8-12-21)35-30(40)25(13-20-9-5-3-6-10-20)34-29(39)22-14-23(32)16-24(15-22)36(42)43/h4,7-8,11-12,14-16,20,25-26H,2-3,5-6,9-10,13,17-19H2,1H3,(H,33,41)(H,34,39)(H,35,40)/t25-,26?/m0/s1
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n/an/a 22.8n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320055
PNG
(CHEMBL1085978 | ethyl 2-(4-(benzyloxy)-3-((S)-2-(5...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Br)ccc1NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C36H47BrN4O9/c1-5-49-30(42)20-38-34(46)31(43)29(22-48-21-24-14-10-7-11-15-24)40-33(45)28(18-23-12-8-6-9-13-23)39-32(44)26-19-25(37)16-17-27(26)41-35(47)50-36(2,3)4/h7,10-11,14-17,19,23,28-29H,5-6,8-9,12-13,18,20-22H2,1-4H3,(H,38,46)(H,39,44)(H,40,45)(H,41,47)/t28-,29?/m0/s1
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n/an/a 23.8n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145168
PNG
(CHEMBL3764319)
Show SMILES CC(=O)N1CCc2cc(ccc12)S(=O)(=O)NNc1ccc(Br)cc1
Show InChI InChI=1S/C16H16BrN3O3S/c1-11(21)20-9-8-12-10-15(6-7-16(12)20)24(22,23)19-18-14-4-2-13(17)3-5-14/h2-7,10,18-19H,8-9H2,1H3
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n/an/a 35n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50238197
PNG
(CHEMBL4082885)
Show SMILES COc1cc(ccc1-c1ccc(\C=C2/SC(=O)NC2=O)cc1)-n1c(cc(\C=C2/SC(=O)NC2=O)c1-c1cccs1)-c1cccs1
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n/an/a 35n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




J Med Chem 60: 5599-5612 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00282
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145157
PNG
(CHEMBL3763166)
Show SMILES Brc1ccc(NNS(=O)(=O)c2ccc3NC(=O)Cc3c2)cc1
Show InChI InChI=1S/C14H12BrN3O3S/c15-10-1-3-11(4-2-10)17-18-22(20,21)12-5-6-13-9(7-12)8-14(19)16-13/h1-7,17-18H,8H2,(H,16,19)
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n/an/a 36n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50238209
PNG
(CHEMBL4072390)
Show SMILES CCc1cc(ccc1\C=C1/SC(=O)NC1=O)-c1ccc(cc1)-n1c(C)cc(\C=C2/SC(=O)NC2=O)c1C
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n/an/a 39n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




J Med Chem 60: 5599-5612 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00282
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320059
PNG
(CHEMBL1085981 | methyl 2-(4-(benzyloxy)-3-((2S)-3-...)
Show SMILES CCCCCC1OC(=O)C(=CC1C)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(COCc1ccccc1)C(=O)C(=O)NCC(=O)OC |r,c:9|
Show InChI InChI=1S/C35H49N3O9/c1-4-5-8-17-29-23(2)18-26(35(44)47-29)32(41)37-27(19-24-13-9-6-10-14-24)33(42)38-28(22-46-21-25-15-11-7-12-16-25)31(40)34(43)36-20-30(39)45-3/h7,11-12,15-16,18,23-24,27-29H,4-6,8-10,13-14,17,19-22H2,1-3H3,(H,36,43)(H,37,41)(H,38,42)/t23?,27-,28?,29?/m0/s1
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n/an/a 42.3n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50238195
PNG
(CHEMBL4090687)
Show SMILES O=C1NC(=O)\C(S1)=C\c1cc(-c2ccccc2)n(c1-c1ccccc1)-c1ccc(cc1)-c1ccc(\C=C2/SC(=O)NC2=O)cc1
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n/an/a 45n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




J Med Chem 60: 5599-5612 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00282
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145166
PNG
(CHEMBL3763493)
Show SMILES Cn1c2ccc(cc2n(C)c1=O)S(=O)(=O)NNc1ccc(Br)cc1
Show InChI InChI=1S/C15H15BrN4O3S/c1-19-13-8-7-12(9-14(13)20(2)15(19)21)24(22,23)18-17-11-5-3-10(16)4-6-11/h3-9,17-18H,1-2H3
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n/an/a 47n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50238198
PNG
(CHEMBL4061000)
Show SMILES COc1cc(ccc1-c1ccc(\C=C2/SC(=O)NC2=O)cc1)-n1c(cc(\C=C2/SC(=O)NC2=O)c1-c1ccccc1)-c1ccccc1
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n/an/a 48n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




J Med Chem 60: 5599-5612 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00282
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50439674
PNG
(RICOLINOSTAT | US8609678, 2-(diphenylamino)-N-(7-(...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
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n/an/a 48n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50238194
PNG
(CHEMBL4080388)
Show SMILES O=C1NC(=O)\C(S1)=C\c1cc(-c2cccs2)n(c1-c1cccs1)-c1ccc(cc1)-c1ccc(\C=C2/SC(=O)NC2=O)cc1
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n/an/a 49n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate


J Med Chem 60: 5599-5612 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00282
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320062
PNG
(CHEMBL1085967 | methyl 4-((2S)-1-(1-(benzyloxy)-4-...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(C(=O)OC)c(NC(=O)OC(C)(C)C)c1 |r|
Show InChI InChI=1S/C38H50N4O11/c1-6-52-31(43)21-39-35(47)32(44)30(23-51-22-25-15-11-8-12-16-25)41-34(46)29(19-24-13-9-7-10-14-24)40-33(45)26-17-18-27(36(48)50-5)28(20-26)42-37(49)53-38(2,3)4/h8,11-12,15-18,20,24,29-30H,6-7,9-10,13-14,19,21-23H2,1-5H3,(H,39,47)(H,40,45)(H,41,46)(H,42,49)/t29-,30?/m0/s1
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n/an/a 49.2n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50238194
PNG
(CHEMBL4080388)
Show SMILES O=C1NC(=O)\C(S1)=C\c1cc(-c2cccs2)n(c1-c1cccs1)-c1ccc(cc1)-c1ccc(\C=C2/SC(=O)NC2=O)cc1
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n/an/a 50n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




J Med Chem 60: 5599-5612 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00282
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145159
PNG
(CHEMBL3765205)
Show SMILES FC1(F)C(=O)Nc2ccc(cc12)S(=O)(=O)NNc1ccc(Br)cc1
Show InChI InChI=1S/C14H10BrF2N3O3S/c15-8-1-3-9(4-2-8)19-20-24(22,23)10-5-6-12-11(7-10)14(16,17)13(21)18-12/h1-7,19-20H,(H,18,21)
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n/an/a 52n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50238197
PNG
(CHEMBL4082885)
Show SMILES COc1cc(ccc1-c1ccc(\C=C2/SC(=O)NC2=O)cc1)-n1c(cc(\C=C2/SC(=O)NC2=O)c1-c1cccs1)-c1cccs1
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n/an/a 53n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate


J Med Chem 60: 5599-5612 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00282
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50238199
PNG
(CHEMBL4099331)
Show SMILES CCc1cc(ccc1\C=C1/SC(=O)NC1=O)-c1ccc(cc1)-n1c(cc(\C=C2/SC(=O)NC2=O)c1-c1cccs1)-c1cccs1
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n/an/a 54n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




J Med Chem 60: 5599-5612 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00282
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50238200
PNG
(CHEMBL4087349)
Show SMILES CCc1cc(ccc1\C=C1/SC(=O)NC1=O)-c1ccc(cc1)-n1c(cc(\C=C2/SC(=O)NC2=O)c1-c1ccccc1)-c1ccccc1
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n/an/a 56n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




J Med Chem 60: 5599-5612 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00282
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50238203
PNG
(CHEMBL4074218)
Show SMILES Cc1cc(\C=C2/SC(=O)NC2=O)c(C)n1-c1ccc(cc1)-c1ccc(\C=C2/SC(=O)NC2=O)c(Cl)c1
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n/an/a 57n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




J Med Chem 60: 5599-5612 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00282
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM50145164
PNG
(CHEMBL3765698)
Show SMILES Oc1nc2cc(ccc2[nH]1)S(=O)(=O)NNc1ccc(Br)cc1
Show InChI InChI=1S/C13H11BrN4O3S/c14-8-1-3-9(4-2-8)17-18-22(20,21)10-5-6-11-12(7-10)16-13(19)15-11/h1-7,17-18H,(H2,15,16,19)
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n/an/a 57n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis


J Med Chem 59: 419-30 (2016)


BindingDB Entry DOI: 10.7270/Q2FF3V69
More data for this
Ligand-Target Pair
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