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Compile Data Set for Download or QSAR

Found 255 hits from Academia Sinica   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM36548
PNG
(N-[1-(7-{bis[(4-methoxyphenyl)methyl]amino}heptyl)...)
Show SMILES COc1ccc(CN(CCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)Cc2ccc(OC)cc2)cc1
Show InChI InChI=1S/C31H47N3O6/c1-23(36)32-28-21-34(29(22-35)31(38)30(28)37)18-8-6-4-5-7-17-33(19-24-9-13-26(39-2)14-10-24)20-25-11-15-27(40-3)16-12-25/h9-16,28-31,35,37-38H,4-8,17-22H2,1-3H3,(H,32,36)
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0.690 -12.7n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM36547
PNG
(N-[4,5-dihydroxy-6-(hydroxymethyl)-1-(7-{[(4-metho...)
Show SMILES COc1ccc(CNCCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)cc1
Show InChI InChI=1S/C23H39N3O5/c1-17(28)25-20-15-26(21(16-27)23(30)22(20)29)13-7-5-3-4-6-12-24-14-18-8-10-19(31-2)11-9-18/h8-11,20-24,27,29-30H,3-7,12-16H2,1-2H3,(H,25,28)
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1.20 -12.4n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM36546
PNG
(N-[1-(7-aminoheptyl)-4,5-dihydroxy-6-(hydroxymethy...)
Show SMILES CC(=O)NC1CN(CCCCCCCN)C(CO)C(O)C1O
Show InChI InChI=1S/C15H31N3O4/c1-11(20)17-12-9-18(8-6-4-2-3-5-7-16)13(10-19)15(22)14(12)21/h12-15,19,21-22H,2-10,16H2,1H3,(H,17,20)
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2.10 -12.0n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59242
PNG
(Benzotriazole ester, 8)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C15H10N4O2/c20-15(11-5-6-12-10(9-11)7-8-16-12)21-19-14-4-2-1-3-13(14)17-18-19/h1-9,16H
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7.5n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59240
PNG
(Benzotriazole ester, 6)
Show SMILES CCN(CC)c1ccc(cc1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C17H18N4O2/c1-3-20(4-2)14-11-9-13(10-12-14)17(22)23-21-16-8-6-5-7-15(16)18-19-21/h5-12H,3-4H2,1-2H3
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11.1n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59239
PNG
(Benzotriazole ester, 5)
Show SMILES CNc1ccc(cc1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C14H12N4O2/c1-15-11-8-6-10(7-9-11)14(19)20-18-13-5-3-2-4-12(13)16-17-18/h2-9,15H,1H3
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12.1n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59243
PNG
(Benzotriazole ester, 9)
Show SMILES O=C(On1nnc2ccccc12)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C15H10N4O2/c20-15(13-9-10-5-1-2-6-11(10)16-13)21-19-14-8-4-3-7-12(14)17-18-19/h1-9,16H
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12.3n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59244
PNG
(Benzotriazole ester, 10)
Show SMILES Fc1ccc2[nH]c(cc2c1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C15H9FN4O2/c16-10-5-6-11-9(7-10)8-13(17-11)15(21)22-20-14-4-2-1-3-12(14)18-19-20/h1-8,17H
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13.8n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59238
PNG
(Benzotriazole ester, 4)
Show SMILES CN(C)c1ccc(cc1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C15H14N4O2/c1-18(2)12-9-7-11(8-10-12)15(20)21-19-14-6-4-3-5-13(14)16-17-19/h3-10H,1-2H3
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17.4n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59237
PNG
(Benzotriazole ester, 3)
Show SMILES Nc1ccccc1C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C13H10N4O2/c14-10-6-2-1-5-9(10)13(18)19-17-12-8-4-3-7-11(12)15-16-17/h1-8H,14H2
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19.5n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59241
PNG
(Benzotriazole ester, 7)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2nc[nH]c2c1
Show InChI InChI=1S/C14H9N5O2/c20-14(9-5-6-10-12(7-9)16-8-15-10)21-19-13-4-2-1-3-11(13)17-18-19/h1-8H,(H,15,16)
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22.9n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM36549
PNG
(N-{7-[5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)p...)
Show SMILES CC(=O)NC1CN(CCCCCCCNC(=O)CCCCC2SCC3NC(=O)NC23)C(CO)C(O)C1O
Show InChI InChI=1S/C25H45N5O6S/c1-16(32)27-17-13-30(19(14-31)24(35)23(17)34)12-8-4-2-3-7-11-26-21(33)10-6-5-9-20-22-18(15-37-20)28-25(36)29-22/h17-20,22-24,31,34-35H,2-15H2,1H3,(H,26,33)(H,27,32)(H2,28,29,36)
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26.7 -10.5n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
Glutaminyl Cyclase


(Homo sapiens (human))
BDBM7918
PNG
(1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)pro...)
Show SMILES COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
Show InChI InChI=1S/C15H20N4O2S/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22)
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95 -9.57n/an/an/an/an/a8.025



Academia Sinica



Assay Description
The testing for the inhibition activities of imidazole derivatives and cacodylate on gQC and sQC was evaluated at 25 C using the fluorescent substrat...


J Biol Chem 286: 12439-49 (2011)


Article DOI: 10.1074/jbc.M110.208595
BindingDB Entry DOI: 10.7270/Q2CN72HS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutaminyl Cyclase


(Homo sapiens (human))
BDBM7887
PNG
(1-Benzylimidazole (BI) | 1-benzyl-1H-imidazole | 1...)
Show SMILES C(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2
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262 -8.97n/an/an/an/an/a8.025



Academia Sinica



Assay Description
The testing for the inhibition activities of imidazole derivatives and cacodylate on gQC and sQC was evaluated at 25 C using the fluorescent substrat...


J Biol Chem 286: 12439-49 (2011)


Article DOI: 10.1074/jbc.M110.208595
BindingDB Entry DOI: 10.7270/Q2CN72HS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM50182804
PNG
(2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN | CHEMBL382689 |...)
Show SMILES CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1
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540 -8.69n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
Glutaminyl Cyclase


(Homo sapiens (human))
BDBM7887
PNG
(1-Benzylimidazole (BI) | 1-benzyl-1H-imidazole | 1...)
Show SMILES C(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2
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607 -8.48n/an/an/an/an/a8.025



Academia Sinica



Assay Description
The testing for the inhibition activities of imidazole derivatives and cacodylate on gQC and sQC was evaluated at 25 C using the fluorescent substrat...


J Biol Chem 286: 12439-49 (2011)


Article DOI: 10.1074/jbc.M110.208595
BindingDB Entry DOI: 10.7270/Q2CN72HS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59246
PNG
(Benzotriazole ester, 14)
Show SMILES CCN(CC)c1ccc(cc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C18H20N4O/c1-3-21(4-2)15-11-9-14(10-12-15)18(23)13-22-17-8-6-5-7-16(17)19-20-22/h5-12H,3-4,13H2,1-2H3
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1.00E+3n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
Glutaminyl Cyclase


(Homo sapiens (human))
BDBM7949
PNG
(Imidazole C-4(5) deriv. 1 | N-[2-(1H-Imidazol-4-yl...)
Show SMILES CC(=O)NCCc1cnc[nH]1
Show InChI InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
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1.70E+3 -7.87n/an/an/an/an/a8.025



Academia Sinica



Assay Description
The testing for the inhibition activities of imidazole derivatives and cacodylate on gQC and sQC was evaluated at 25 C using the fluorescent substrat...


J Biol Chem 286: 12439-49 (2011)


Article DOI: 10.1074/jbc.M110.208595
BindingDB Entry DOI: 10.7270/Q2CN72HS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM36550
PNG
(N-[1-(7-azidoheptyl)-4,5-dihydroxy-6-(hydroxymethy...)
Show SMILES CC(=O)NC1CN(CCCCCCCN=[N]#N)C(CO)C(O)C1O
Show InChI InChI=1S/C15H29N5O4/c1-11(22)18-12-9-20(13(10-21)15(24)14(12)23)8-6-4-2-3-5-7-17-19-16/h12-15,21,23-24H,2-10H2,1H3,(H,18,22)
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1.70E+3 -8.00n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
Glutaminyl Cyclase


(Homo sapiens (human))
BDBM7918
PNG
(1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)pro...)
Show SMILES COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
Show InChI InChI=1S/C15H20N4O2S/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22)
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1.82E+3 -7.83n/an/an/an/an/a8.025



Academia Sinica



Assay Description
The testing for the inhibition activities of imidazole derivatives and cacodylate on gQC and sQC was evaluated at 25 C using the fluorescent substrat...


J Biol Chem 286: 12439-49 (2011)


Article DOI: 10.1074/jbc.M110.208595
BindingDB Entry DOI: 10.7270/Q2CN72HS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59249
PNG
(Benzotriazole ester, 17)
Show SMILES CNc1ccc(cc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C15H14N4O/c1-16-12-8-6-11(7-9-12)15(20)10-19-14-5-3-2-4-13(14)17-18-19/h2-9,16H,10H2,1H3
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4.50E+3n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
Glutaminyl Cyclase


(Homo sapiens (human))
BDBM7949
PNG
(Imidazole C-4(5) deriv. 1 | N-[2-(1H-Imidazol-4-yl...)
Show SMILES CC(=O)NCCc1cnc[nH]1
Show InChI InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
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5.75E+3 -7.14n/an/an/an/an/a8.025



Academia Sinica



Assay Description
The testing for the inhibition activities of imidazole derivatives and cacodylate on gQC and sQC was evaluated at 25 C using the fluorescent substrat...


J Biol Chem 286: 12439-49 (2011)


Article DOI: 10.1074/jbc.M110.208595
BindingDB Entry DOI: 10.7270/Q2CN72HS
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59250
PNG
(Benzotriazole ester, 18)
Show SMILES CN(C)c1ccc(cc1)C(=O)Cn1nnc2ccccc12
Show InChI InChI=1S/C16H16N4O/c1-19(2)13-9-7-12(8-10-13)16(21)11-20-15-6-4-3-5-14(15)17-18-20/h3-10H,11H2,1-2H3
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6.70E+3n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM50182804
PNG
(2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN | CHEMBL382689 |...)
Show SMILES CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1
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2.36E+4 -6.41n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59252
PNG
(Benzotriazole ester, 20)
Show SMILES CN(C)c1ccc(cc1)C(O)Cn1nnc2ccccc12
Show InChI InChI=1S/C16H18N4O/c1-19(2)13-9-7-12(8-10-13)16(21)11-20-15-6-4-3-5-14(15)17-18-20/h3-10,16,21H,11H2,1-2H3
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>5.00E+4n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59251
PNG
(Benzotriazole ester, 19)
Show SMILES CNc1ccc(cc1)C(O)Cn1nnc2ccccc12
Show InChI InChI=1S/C15H16N4O/c1-16-12-8-6-11(7-9-12)15(20)10-19-14-5-3-2-4-13(14)17-18-19/h2-9,15-16,20H,10H2,1H3
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>5.00E+4n/an/an/an/an/an/a7.5n/a



Academia Sinica



Assay Description
Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.


Chem Biol 13: 261-8 (2006)


Article DOI: 10.1016/j.chembiol.2005.12.008
BindingDB Entry DOI: 10.7270/Q21C1V9G
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM36547
PNG
(N-[4,5-dihydroxy-6-(hydroxymethyl)-1-(7-{[(4-metho...)
Show SMILES COc1ccc(CNCCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)cc1
Show InChI InChI=1S/C23H39N3O5/c1-17(28)25-20-15-26(21(16-27)23(30)22(20)29)13-7-5-3-4-6-12-24-14-18-8-10-19(31-2)11-9-18/h8-11,20-24,27,29-30H,3-7,12-16H2,1-2H3,(H,25,28)
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1.02E+5 -5.54n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM36546
PNG
(N-[1-(7-aminoheptyl)-4,5-dihydroxy-6-(hydroxymethy...)
Show SMILES CC(=O)NC1CN(CCCCCCCN)C(CO)C(O)C1O
Show InChI InChI=1S/C15H31N3O4/c1-11(20)17-12-9-18(8-6-4-2-3-5-7-16)13(10-19)15(22)14(12)21/h12-15,19,21-22H,2-10,16H2,1H3,(H,17,20)
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1.08E+5 -5.50n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM36549
PNG
(N-{7-[5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)p...)
Show SMILES CC(=O)NC1CN(CCCCCCCNC(=O)CCCCC2SCC3NC(=O)NC23)C(CO)C(O)C1O
Show InChI InChI=1S/C25H45N5O6S/c1-16(32)27-17-13-30(19(14-31)24(35)23(17)34)12-8-4-2-3-7-11-26-21(33)10-6-5-9-20-22-18(15-37-20)28-25(36)29-22/h17-20,22-24,31,34-35H,2-15H2,1H3,(H,26,33)(H,27,32)(H2,28,29,36)
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1.45E+5 -5.32n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM36550
PNG
(N-[1-(7-azidoheptyl)-4,5-dihydroxy-6-(hydroxymethy...)
Show SMILES CC(=O)NC1CN(CCCCCCCN=[N]#N)C(CO)C(O)C1O
Show InChI InChI=1S/C15H29N5O4/c1-11(22)18-12-9-20(13(10-21)15(24)14(12)23)8-6-4-2-3-5-7-17-19-16/h12-15,21,23-24H,2-10H2,1H3,(H,18,22)
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1.55E+5 -5.28n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM36548
PNG
(N-[1-(7-{bis[(4-methoxyphenyl)methyl]amino}heptyl)...)
Show SMILES COc1ccc(CN(CCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)Cc2ccc(OC)cc2)cc1
Show InChI InChI=1S/C31H47N3O6/c1-23(36)32-28-21-34(29(22-35)31(38)30(28)37)18-8-6-4-5-7-17-33(19-24-9-13-26(39-2)14-10-24)20-25-11-15-27(40-3)16-12-25/h9-16,28-31,35,37-38H,4-8,17-22H2,1-3H3,(H,32,36)
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1.76E+5 -5.21n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
Glutaminyl Cyclase


(Homo sapiens (human))
BDBM92451
PNG
(Cacodylate)
Show SMILES C[As](C)([O-])=O
Show InChI InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1
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1.82E+6 -3.73n/an/an/an/an/a8.025



Academia Sinica



Assay Description
The testing for the inhibition activities of imidazole derivatives and cacodylate on gQC and sQC was evaluated at 25 C using the fluorescent substrat...


J Biol Chem 286: 12439-49 (2011)


Article DOI: 10.1074/jbc.M110.208595
BindingDB Entry DOI: 10.7270/Q2CN72HS
More data for this
Ligand-Target Pair
Glutaminyl Cyclase


(Homo sapiens (human))
BDBM92451
PNG
(Cacodylate)
Show SMILES C[As](C)([O-])=O
Show InChI InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1
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6.70E+6 -2.96n/an/an/an/an/a8.025



Academia Sinica



Assay Description
The testing for the inhibition activities of imidazole derivatives and cacodylate on gQC and sQC was evaluated at 25 C using the fluorescent substrat...


J Biol Chem 286: 12439-49 (2011)


Article DOI: 10.1074/jbc.M110.208595
BindingDB Entry DOI: 10.7270/Q2CN72HS
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM188286
PNG
(US9073941, 605)
Show SMILES COc1ccc(cc1)-c1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C14H13N5O3/c1-18-13(20)10-12(16-14(18)21)19(2)17-11(15-10)8-4-6-9(22-3)7-5-8/h4-7H,1-3H3
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n/an/a<40n/an/an/an/an/an/a



Academia Sinica

US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM50420474
PNG
(CHEMBL2086889 | US9073941, 607)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(OC)cc1
Show InChI InChI=1S/C15H15N5O3/c1-4-20-13-11(14(21)19(2)15(22)17-13)16-12(18-20)9-5-7-10(23-3)8-6-9/h5-8H,4H2,1-3H3
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Academia Sinica

US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM188287
PNG
(US9073941, 608)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1cccnc1
Show InChI InChI=1S/C13H12N6O2/c1-3-19-11-9(12(20)18(2)13(21)16-11)15-10(17-19)8-5-4-6-14-7-8/h4-7H,3H2,1-2H3
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Academia Sinica

US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM43224
PNG
(1-ethyl-6-methyl-3-[(E)-2-phenylethenyl]pyrimido[5...)
Show SMILES CCn1nc(\C=C\c2ccccc2)nc2c1nc(=O)n(C)c2=O
Show InChI InChI=1S/C16H15N5O2/c1-3-21-14-13(15(22)20(2)16(23)18-14)17-12(19-21)10-9-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/b10-9+
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Academia Sinica

US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM31044
PNG
(1-Ethyl-6-methyl-3-thiophen-2-yl-1H-pyrimido[5,4-e...)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1cccs1
Show InChI InChI=1S/C12H11N5O2S/c1-3-17-10-8(11(18)16(2)12(19)14-10)13-9(15-17)7-5-4-6-20-7/h4-6H,3H2,1-2H3
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Academia Sinica

US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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Academia Sinica

US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM188288
PNG
(US9073941, 613)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccc1C
Show InChI InChI=1S/C15H15N5O2/c1-4-20-13-11(14(21)19(3)15(22)17-13)16-12(18-20)10-8-6-5-7-9(10)2/h5-8H,4H2,1-3H3
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Academia Sinica

US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM188289
PNG
(US9073941, 614)
Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C13H10N6O4/c1-17-12(20)9-11(15-13(17)21)18(2)16-10(14-9)7-3-5-8(6-4-7)19(22)23/h3-6H,1-2H3
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US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM188290
PNG
(US9073941, 615)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccc1Cl
Show InChI InChI=1S/C14H12ClN5O2/c1-3-20-12-10(13(21)19(2)14(22)17-12)16-11(18-20)8-6-4-5-7-9(8)15/h4-7H,3H2,1-2H3
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Academia Sinica

US Patent


Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM188291
PNG
(US9073941, 616)
Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(F)cc1
Show InChI InChI=1S/C13H10FN5O2/c1-18-12(20)9-11(16-13(18)21)19(2)17-10(15-9)7-3-5-8(14)6-4-7/h3-6H,1-2H3
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Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM34905
PNG
(1,6-dimethyl-3-propyl-pyrimido[5,4-e][1,2,4]triazi...)
Show SMILES CCCc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C10H13N5O2/c1-4-5-6-11-7-8(15(3)13-6)12-10(17)14(2)9(7)16/h4-5H2,1-3H3
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Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM50438910
PNG
(CHEMBL1450796 | US9073941, 618)
Show SMILES Cc1ccc(cc1)-c1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C14H13N5O2/c1-8-4-6-9(7-5-8)11-15-10-12(19(3)17-11)16-14(21)18(2)13(10)20/h4-7H,1-3H3
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Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM50438912
PNG
(CHEMBL1096283 | US9073941, 619)
Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H10F3N5O2/c1-21-12(23)9-11(19-13(21)24)22(2)20-10(18-9)7-3-5-8(6-4-7)14(15,16)17/h3-6H,1-2H3
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Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM188292
PNG
(US9073941, 620)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C14H12N6O4/c1-3-19-12-10(13(21)18(2)14(22)16-12)15-11(17-19)8-4-6-9(7-5-8)20(23)24/h4-7H,3H2,1-2H3
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Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM188293
PNG
(US9073941, 621)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(cc1)C(=O)OC
Show InChI InChI=1S/C16H15N5O4/c1-4-21-13-11(14(22)20(2)16(24)18-13)17-12(19-21)9-5-7-10(8-6-9)15(23)25-3/h5-8H,4H2,1-3H3
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Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM188295
PNG
(US9073941, 701)
Show SMILES CN1N=C(Nc2c1nc(O)n(C)c2=O)c1ccccc1
Show InChI InChI=1S/C13H13N5O2/c1-17-12(19)9-11(15-13(17)20)18(2)16-10(14-9)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,16)(H,15,20)
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Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase (PDH)


(Mycobacterium tuberculosis)
BDBM188304
PNG
(US9073941, 905)
Show SMILES O=C1c2nn(nc2-c2ccccc2C1=O)-c1ccccc1
Show InChI InChI=1S/C16H9N3O2/c20-15-12-9-5-4-8-11(12)13-14(16(15)21)18-19(17-13)10-6-2-1-3-7-10/h1-9H
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Assay Description
Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...


US Patent US9073941 (2015)


BindingDB Entry DOI: 10.7270/Q2HX1BGC
More data for this
Ligand-Target Pair
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