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Compile Data Set for Download or QSAR

Found 484 hits with Last Name = 'lin' 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
Lysosomal alpha-glucosidase


(Homo sapiens (Human))		BDBM50375511
PNG
(CHEMBL406973)
Show SMILES OC[C@@H]1NC[C@H](O)[C@H]1O
Show InChI InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m0/s1
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 1.40E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens (Human))		BDBM50375510
PNG
(CHEMBL405957)
Show SMILES OC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
Show InChI InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m0/s1
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 6.40E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens (Human))		BDBM50016703
PNG
(2-Hydroxymethyl-pyrrolidine-3,4-diol | BDBM5003148...)
Show SMILES OC[C@H]1NC[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5?/m1/s1
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 1.15E+5n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Competitive inhibition of MDCK infected Influenza A virus A/WSN/33(H1N1) neuraminidase using MU-NANA as substrate preincubated for 30 mins followed b...

Eur J Med Chem 123: 397-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.064
BindingDB Entry DOI: 10.7270/Q2KH0QB7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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))		BDBM248156
PNG
(Cathepsin S inhibitor alpha-ketoamide, 6b)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1cccc(c1)[N+]([O-])=O |w:11.11|
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)
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n/an/a 2n/an/an/an/a6.525



National Tsing Hua University



Assay Description
A microplate-based screening procedure was used to study the effect of inhibition of re-Cat S, re-Cat L and re-Cat K on several compounds. The assays...

J Enzyme Inhib Med Chem 29: 538-46 (2014)


Article DOI: 10.3109/14756366.2013.823957
BindingDB Entry DOI: 10.7270/Q2RN36RG
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
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50206326
PNG
(CHEMBL3973923)
Show SMILES [H][C@]1(OC(=C[C@H](NC(=N)NC(=O)Cn2cc(nn2)C2CCCCC2)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,c:3|
Show InChI InChI=1S/C22H33N7O8/c1-11(31)24-18-13(7-16(21(35)36)37-20(18)19(34)15(32)10-30)25-22(23)26-17(33)9-29-8-14(27-28-29)12-5-3-2-4-6-12/h7-8,12-13,15,18-20,30,32,34H,2-6,9-10H2,1H3,(H,24,31)(H,35,36)(H3,23,25,26,33)/t13-,15+,18+,19+,20+/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 MDCK infected Influenza A virus A/WSN/33(H1N1) neuraminidase using MU-NANA as substrate preincubated for 30 mins followed by substrate ...

Eur J Med Chem 123: 397-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.064
BindingDB Entry DOI: 10.7270/Q2KH0QB7
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))		BDBM248161
PNG
(Cathepsin S inhibitor alpha-ketoamide, 6w)
Show SMILES CC(C)(C)CC(C)(C)NC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)N1CCOCC1 |w:13.13|
Show InChI InChI=1S/C33H52N4O6/c1-32(2,3)23-33(4,5)36-30(40)28(38)27(22-43-21-25-14-10-7-11-15-25)34-29(39)26(20-24-12-8-6-9-13-24)35-31(41)37-16-18-42-19-17-37/h7,10-11,14-15,24,26-27H,6,8-9,12-13,16-23H2,1-5H3,(H,34,39)(H,35,41)(H,36,40)
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n/an/a 3.10n/an/an/an/a6.525



National Tsing Hua University



Assay Description
A microplate-based screening procedure was used to study the effect of inhibition of re-Cat S, re-Cat L and re-Cat K on several compounds. The assays...

J Enzyme Inhib Med Chem 29: 538-46 (2014)


Article DOI: 10.3109/14756366.2013.823957
BindingDB Entry DOI: 10.7270/Q2RN36RG
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM248157
PNG
(Cathepsin S inhibitor alpha-ketoamide, 6e)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1cc(OC)ccc1[N+]([O-])=O |w:11.11|
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)
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n/an/a 3.10n/an/an/an/a6.525



National Tsing Hua University



Assay Description
A microplate-based screening procedure was used to study the effect of inhibition of re-Cat S, re-Cat L and re-Cat K on several compounds. The assays...

J Enzyme Inhib Med Chem 29: 538-46 (2014)


Article DOI: 10.3109/14756366.2013.823957
BindingDB Entry DOI: 10.7270/Q2RN36RG
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
Cathepsin S


(Homo sapiens (Human))		BDBM248155
PNG
(Cathepsin S inhibitor alpha-ketoamide, 6a)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)N1CCOCC1 |w:11.11|
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)
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n/an/a 4.40n/an/an/an/a6.525



National Tsing Hua University



Assay Description
A microplate-based screening procedure was used to study the effect of inhibition of re-Cat S, re-Cat L and re-Cat K on several compounds. The assays...

J Enzyme Inhib Med Chem 29: 538-46 (2014)


Article DOI: 10.3109/14756366.2013.823957
BindingDB Entry DOI: 10.7270/Q2RN36RG
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))		BDBM248159
PNG
(Cathepsin S inhibitor alpha-ketoamide, 6p)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1ccc(C(=O)OC)c(N)c1 |w:11.11|
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)
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n/an/a 5.80n/an/an/an/a6.525



National Tsing Hua University



Assay Description
A microplate-based screening procedure was used to study the effect of inhibition of re-Cat S, re-Cat L and re-Cat K on several compounds. The assays...

J Enzyme Inhib Med Chem 29: 538-46 (2014)


Article DOI: 10.3109/14756366.2013.823957
BindingDB Entry DOI: 10.7270/Q2RN36RG
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
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50206328
PNG
(CHEMBL3932696)
Show SMILES [H][C@]1(OC(=C[C@H](NC(=N)NC(=O)Cn2cc(nn2)-c2ccccc2OC)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,c:3|
Show InChI InChI=1S/C23H29N7O9/c1-11(32)25-19-13(7-17(22(36)37)39-21(19)20(35)15(33)10-31)26-23(24)27-18(34)9-30-8-14(28-29-30)12-5-3-4-6-16(12)38-2/h3-8,13,15,19-21,31,33,35H,9-10H2,1-2H3,(H,25,32)(H,36,37)(H3,24,26,27,34)/t13-,15+,19+,20+,21+/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 MDCK infected Influenza A virus A/WSN/33(H1N1) neuraminidase using MU-NANA as substrate preincubated for 30 mins followed by substrate ...

Eur J Med Chem 123: 397-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.064
BindingDB Entry DOI: 10.7270/Q2KH0QB7
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
Cathepsin S


(Homo sapiens (Human))		BDBM248160
PNG
(Cathepsin S inhibitor alpha-ketoamide, 6r)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)C(CC1CCCCC1)NC(=O)c1cccc2-c3ccccc3C(=O)c12 |w:11.11|
Show InChI InChI=1S/C38H41N3O8/c1-2-49-32(42)21-39-38(47)35(44)31(23-48-22-25-14-7-4-8-15-25)41-37(46)30(20-24-12-5-3-6-13-24)40-36(45)29-19-11-18-27-26-16-9-10-17-28(26)34(43)33(27)29/h4,7-11,14-19,24,30-31H,2-3,5-6,12-13,20-23H2,1H3,(H,39,47)(H,40,45)(H,41,46)
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n/an/a 8.80n/an/an/an/a6.525



National Tsing Hua University



Assay Description
A microplate-based screening procedure was used to study the effect of inhibition of re-Cat S, re-Cat L and re-Cat K on several compounds. The assays...

J Enzyme Inhib Med Chem 29: 538-46 (2014)


Article DOI: 10.3109/14756366.2013.823957
BindingDB Entry DOI: 10.7270/Q2RN36RG
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50206329
PNG
(CHEMBL3982739)
Show SMILES [H][C@]1(OC(=C[C@H](NC(=N)NC(=O)Cn2cc(nn2)-c2cccc(Cl)c2)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,c:3|
Show InChI InChI=1S/C22H26ClN7O8/c1-10(32)25-18-13(6-16(21(36)37)38-20(18)19(35)15(33)9-31)26-22(24)27-17(34)8-30-7-14(28-29-30)11-3-2-4-12(23)5-11/h2-7,13,15,18-20,31,33,35H,8-9H2,1H3,(H,25,32)(H,36,37)(H3,24,26,27,34)/t13-,15+,18+,19+,20+/m0/s1
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n/an/a 9n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of MDCK infected Influenza A virus A/WSN/33(H1N1) neuraminidase using MU-NANA as substrate preincubated for 30 mins followed by substrate ...

Eur J Med Chem 123: 397-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.064
BindingDB Entry DOI: 10.7270/Q2KH0QB7
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50206323
PNG
(CHEMBL3924843)
Show SMILES CC(=O)N[C@@H]1[C@@H](NC(=N)NC(=O)Cn2cc(nn2)-c2ccccc2)C=C(OC1[C@H](O)[C@H](O)CO)C(O)=O |r,c:26|
Show InChI InChI=1S/C22H27N7O8/c1-11(31)24-18-13(7-16(21(35)36)37-20(18)19(34)15(32)10-30)25-22(23)26-17(33)9-29-8-14(27-28-29)12-5-3-2-4-6-12/h2-8,13,15,18-20,30,32,34H,9-10H2,1H3,(H,24,31)(H,35,36)(H3,23,25,26,33)/t13-,15+,18+,19+,20?/m0/s1
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n/an/a 9.90n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Competitive inhibition of MDCK infected Influenza A virus A/WSN/33(H1N1) neuraminidase using MU-NANA as substrate preincubated for 30 mins followed b...

Eur J Med Chem 123: 397-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.064
BindingDB Entry DOI: 10.7270/Q2KH0QB7
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50206322
PNG
(CHEMBL3974750)
Show SMILES [H][C@]1(OC(=C[C@H](NC(=N)NC(=O)Cn2cc(nn2)-c2cccc(N)c2)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,c:3|
Show InChI InChI=1S/C22H28N8O8/c1-10(32)25-18-13(6-16(21(36)37)38-20(18)19(35)15(33)9-31)26-22(24)27-17(34)8-30-7-14(28-29-30)11-3-2-4-12(23)5-11/h2-7,13,15,18-20,31,33,35H,8-9,23H2,1H3,(H,25,32)(H,36,37)(H3,24,26,27,34)/t13-,15+,18+,19+,20+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of MDCK infected Influenza A virus A/WSN/33(H1N1) neuraminidase using MU-NANA as substrate preincubated for 30 mins followed by substrate ...

Eur J Med Chem 123: 397-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.064
BindingDB Entry DOI: 10.7270/Q2KH0QB7
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
Dimer of Protein farnesyltransferase subunit beta


(Homo sapiens (Human))		BDBM50063416
PNG
(1-[4-(3-Bromo-8-chloro-6,11-dihydro-5H-benzo[5,6]c...)
Show SMILES Clc1ccc2C(N3CCN(CC3)C(=O)Cc3ccncc3)c3ncc(Br)cc3CCc2c1
Show InChI InChI=1S/C25H24BrClN4O/c26-20-14-19-2-1-18-15-21(27)3-4-22(18)25(24(19)29-16-20)31-11-9-30(10-12-31)23(32)13-17-5-7-28-8-6-17/h3-8,14-16,25H,1-2,9-13H2
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n/an/a 12n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of farnesyltransferase farnesylation of the H-ras oncogene

J Med Chem 41: 877-93 (1998)


Article DOI: 10.1021/jm970462w
BindingDB Entry DOI: 10.7270/Q2M61JDN
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50206355
PNG
(CHEMBL3936449)
Show SMILES [H][C@]1(OC(=C[C@H](NC(=N)NC(=O)Cn2cc(nn2)-c2ccc(N)cc2)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,c:3|
Show InChI InChI=1S/C22H28N8O8/c1-10(32)25-18-13(6-16(21(36)37)38-20(18)19(35)15(33)9-31)26-22(24)27-17(34)8-30-7-14(28-29-30)11-2-4-12(23)5-3-11/h2-7,13,15,18-20,31,33,35H,8-9,23H2,1H3,(H,25,32)(H,36,37)(H3,24,26,27,34)/t13-,15+,18+,19+,20+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of MDCK infected Influenza A virus A/WSN/33(H1N1) neuraminidase using MU-NANA as substrate preincubated for 30 mins followed by substrate ...

Eur J Med Chem 123: 397-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.064
BindingDB Entry DOI: 10.7270/Q2KH0QB7
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50206330
PNG
(CHEMBL3966255)
Show SMILES [H][C@]1(OC(=C[C@H](NC(=N)NC(=O)Cn2cc(nn2)-c2ccc(OC)cc2)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,c:3|
Show InChI InChI=1S/C23H29N7O9/c1-11(32)25-19-14(7-17(22(36)37)39-21(19)20(35)16(33)10-31)26-23(24)27-18(34)9-30-8-15(28-29-30)12-3-5-13(38-2)6-4-12/h3-8,14,16,19-21,31,33,35H,9-10H2,1-2H3,(H,25,32)(H,36,37)(H3,24,26,27,34)/t14-,16+,19+,20+,21+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of MDCK infected Influenza A virus A/WSN/33(H1N1) neuraminidase using MU-NANA as substrate preincubated for 30 mins followed by substrate ...

Eur J Med Chem 123: 397-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.064
BindingDB Entry DOI: 10.7270/Q2KH0QB7
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50206321
PNG
(CHEMBL3926666)
Show SMILES [H][C@]1(OC(=C[C@H](NC(=N)NC(=O)Cn2cc(nn2)-c2ccccc2N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,c:3|
Show InChI InChI=1S/C22H28N8O8/c1-10(32)25-18-13(6-16(21(36)37)38-20(18)19(35)15(33)9-31)26-22(24)27-17(34)8-30-7-14(28-29-30)11-4-2-3-5-12(11)23/h2-7,13,15,18-20,31,33,35H,8-9,23H2,1H3,(H,25,32)(H,36,37)(H3,24,26,27,34)/t13-,15+,18+,19+,20+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of MDCK infected Influenza A virus A/WSN/33(H1N1) neuraminidase using MU-NANA as substrate preincubated for 30 mins followed by substrate ...

Eur J Med Chem 123: 397-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.064
BindingDB Entry DOI: 10.7270/Q2KH0QB7
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50206359
PNG
(CHEMBL3945341)
Show SMILES [H][C@]1(OC(=C[C@H](NC(=N)NC(=O)Cn2cc(nn2)-c2cccc(c2)C(=O)OCC)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,c:3|
Show InChI InChI=1S/C25H31N7O10/c1-3-41-24(40)14-6-4-5-13(7-14)16-9-32(31-30-16)10-19(36)29-25(26)28-15-8-18(23(38)39)42-22(20(15)27-12(2)34)21(37)17(35)11-33/h4-9,15,17,20-22,33,35,37H,3,10-11H2,1-2H3,(H,27,34)(H,38,39)(H3,26,28,29,36)/t15-,17+,20+,21+,22+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of MDCK infected Influenza A virus A/WSN/33(H1N1) neuraminidase using MU-NANA as substrate preincubated for 30 mins followed by substrate ...

Eur J Med Chem 123: 397-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.064
BindingDB Entry DOI: 10.7270/Q2KH0QB7
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50206356
PNG
(CHEMBL3955100)
Show SMILES [H][C@]1(OC(=C[C@H](NC(=N)NC(=O)Cn2cc(nn2)-c2ccc(C)cc2)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,c:3|
Show InChI InChI=1S/C23H29N7O8/c1-11-3-5-13(6-4-11)15-8-30(29-28-15)9-18(34)27-23(24)26-14-7-17(22(36)37)38-21(19(14)25-12(2)32)20(35)16(33)10-31/h3-8,14,16,19-21,31,33,35H,9-10H2,1-2H3,(H,25,32)(H,36,37)(H3,24,26,27,34)/t14-,16+,19+,20+,21+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of MDCK infected Influenza A virus A/WSN/33(H1N1) neuraminidase using MU-NANA as substrate preincubated for 30 mins followed by substrate ...

Eur J Med Chem 123: 397-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.064
BindingDB Entry DOI: 10.7270/Q2KH0QB7
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50206324
PNG
(CHEMBL3954074)
Show SMILES [H][C@]1(OC(=C[C@H](NC(=N)NC(=O)Cn2cc(nn2)-c2cccc(F)c2)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,c:3|
Show InChI InChI=1S/C22H26FN7O8/c1-10(32)25-18-13(6-16(21(36)37)38-20(18)19(35)15(33)9-31)26-22(24)27-17(34)8-30-7-14(28-29-30)11-3-2-4-12(23)5-11/h2-7,13,15,18-20,31,33,35H,8-9H2,1H3,(H,25,32)(H,36,37)(H3,24,26,27,34)/t13-,15+,18+,19+,20+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of MDCK infected Influenza A virus A/WSN/33(H1N1) neuraminidase using MU-NANA as substrate preincubated for 30 mins followed by substrate ...

Eur J Med Chem 123: 397-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.064
BindingDB Entry DOI: 10.7270/Q2KH0QB7
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50206327
PNG
(CHEMBL3951461)
Show SMILES [H][C@]1(OC(=C[C@H](NC(=N)NC(=O)Cn2cc(nn2)C2=CCCCC2)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,c:3,t:19|
Show InChI InChI=1S/C22H31N7O8/c1-11(31)24-18-13(7-16(21(35)36)37-20(18)19(34)15(32)10-30)25-22(23)26-17(33)9-29-8-14(27-28-29)12-5-3-2-4-6-12/h5,7-8,13,15,18-20,30,32,34H,2-4,6,9-10H2,1H3,(H,24,31)(H,35,36)(H3,23,25,26,33)/t13-,15+,18+,19+,20+/m0/s1
PDB
MMDB

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n/an/a 15n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of MDCK infected Influenza A virus A/WSN/33(H1N1) neuraminidase using MU-NANA as substrate preincubated for 30 mins followed by substrate ...

Eur J Med Chem 123: 397-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.064
BindingDB Entry DOI: 10.7270/Q2KH0QB7
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50206331
PNG
(CHEMBL3927490)
Show SMILES [H][C@]1(OC(=C[C@H](NC(=N)NC(=O)Cn2cc(nn2)-c2ccc(Cl)cc2)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO |r,c:3|
Show InChI InChI=1S/C22H26ClN7O8/c1-10(32)25-18-13(6-16(21(36)37)38-20(18)19(35)15(33)9-31)26-22(24)27-17(34)8-30-7-14(28-29-30)11-2-4-12(23)5-3-11/h2-7,13,15,18-20,31,33,35H,8-9H2,1H3,(H,25,32)(H,36,37)(H3,24,26,27,34)/t13-,15+,18+,19+,20+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of MDCK infected Influenza A virus A/WSN/33(H1N1) neuraminidase using MU-NANA as substrate preincubated for 30 mins followed by substrate ...

Eur J Med Chem 123: 397-406 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.064
BindingDB Entry DOI: 10.7270/Q2KH0QB7
More data for this
Ligand-Target Pair
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