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Compile Data Set for Download or QSAR

Found 351 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=1/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=1/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=1/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=1/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 (crystal)
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=1/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)
Glutathione S-transferase Mu 1


(Homo sapiens (Human))
BDBM50361800
PNG
(CHEMBL1938641)
Show SMILES CCCCCCCCCCO[C@H]1CC(COC(C)=O)C(=O)C(=O)[C@H]1O
Show InChI InChI=1/C19H32O6/c1-3-4-5-6-7-8-9-10-11-24-16-12-15(13-25-14(2)20)17(21)19(23)18(16)22/h15-16,18,22H,3-13H2,1-2H3/t15?,16-,18-/s2
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3.20E+3n/an/an/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Competitive inhibition of human GSTM1 using GSH as substrate by Lineweaver-Burk plot analysis


J Med Chem 54: 8574-81 (2011)


Article DOI: 10.1021/jm201131n
BindingDB Entry DOI: 10.7270/Q26D5TDT
More data for this
Ligand-Target Pair
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
Glutathione S-transferase Mu 1


(Homo sapiens (Human))
BDBM50361800
PNG
(CHEMBL1938641)
Show SMILES CCCCCCCCCCO[C@H]1CC(COC(C)=O)C(=O)C(=O)[C@H]1O
Show InChI InChI=1/C19H32O6/c1-3-4-5-6-7-8-9-10-11-24-16-12-15(13-25-14(2)20)17(21)19(23)18(16)22/h15-16,18,22H,3-13H2,1-2H3/t15?,16-,18-/s2
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4.70E+3n/an/an/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human GSTM1 using CDNB as substrate by Lineweaver-Burk plot analysis


J Med Chem 54: 8574-81 (2011)


Article DOI: 10.1021/jm201131n
BindingDB Entry DOI: 10.7270/Q26D5TDT
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 (crystal)
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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50105934
PNG
(2-(6-Amino-purin-7-ylmethoxy)-ethanol | CHEMBL1260...)
Show SMILES Nc1ncnc2ncn(COCCO)c12
Show InChI InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-7)12-4-13(6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,11)
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8.30E+3n/an/an/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibitory activity against adenosine deaminase


J Med Chem 44: 3710-20 (2001)


Article DOI: 10.1021/jm010216r
BindingDB Entry DOI: 10.7270/Q2G44R0Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50029651
PNG
(CHEMBL143926 | [2-(6-Amino-purin-9-ylmethoxy)-ethy...)
Show SMILES Nc1ncnc2n(COCCP(O)(O)=O)cnc12
Show InChI InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)5-17-1-2-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
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1.82E+4n/an/an/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibitory potency was determined by competitive inhibition of Adenosine deaminase


J Med Chem 38: 4648-59 (1995)


Article DOI: 10.1021/jm00023a004
BindingDB Entry DOI: 10.7270/Q2V40T7T
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=1/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=1/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50369958
PNG
(CHEMBL1790862)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(=O)COCCn2cnc3ncnc(N)c23)[C@H]1O
Show InChI InChI=1S/C18H24N10O10P2/c19-14-10-17(24-5-21-14)28(7-25-10)18-12(29)13(9(37-18)3-36-40(32,33)34)38-39(30,31)8-35-2-1-27-6-26-16-11(27)15(20)22-4-23-16/h4-7,9,12-13,18,29H,1-3,8H2,(H,30,31)(H2,19,21,24)(H2,20,22,23)(H2,32,33,34)/t9-,12-,13-,18-/m1/s1
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1.00E+5n/an/an/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibitory activity against adenosine deaminase


J Med Chem 44: 3710-20 (2001)


Article DOI: 10.1021/jm010216r
BindingDB Entry DOI: 10.7270/Q2G44R0Z
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=1/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=1/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50029650
PNG
(2-(6-Amino-purin-9-ylmethoxy)-ethanol | CHEMBL3775...)
Show SMILES Nc1ncnc2n(COCCO)cnc12
Show InChI InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,11)
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1.40E+5n/an/an/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibitory activity against adenosine deaminase


J Med Chem 44: 3710-20 (2001)


Article DOI: 10.1021/jm010216r
BindingDB Entry DOI: 10.7270/Q2G44R0Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50029650
PNG
(2-(6-Amino-purin-9-ylmethoxy)-ethanol | CHEMBL3775...)
Show SMILES Nc1ncnc2n(COCCO)cnc12
Show InChI InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,11)
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1.43E+5n/an/an/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibitory potency was determined by competitive inhibition of Adenosine deaminase


J Med Chem 38: 4648-59 (1995)


Article DOI: 10.1021/jm00023a004
BindingDB Entry DOI: 10.7270/Q2V40T7T
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=1/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=1/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=1/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
Adenosine deaminase


(Bos taurus (bovine))
BDBM50099681
PNG
(5-[2-(6-Amino-purin-9-yl)-ethylidene]-3,4-dimethox...)
Show SMILES COC1=C(OC)\C(OC1=O)=C\Cn1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H13N5O4/c1-20-9-7(22-13(19)10(9)21-2)3-4-18-6-17-8-11(14)15-5-16-12(8)18/h3,5-6H,4H2,1-2H3,(H2,14,15,16)/b7-3-
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3.16E+5n/an/an/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Rate of deamination in the presence of calf mucosal adenosine deaminase (ADA)


J Med Chem 44: 1749-57 (2001)


Article DOI: 10.1021/jm0004446
BindingDB Entry DOI: 10.7270/Q21V5D7J
More data for this
Ligand-Target Pair
Phosphoribosyl pyrophosphate synthetase-associated protein 2


(Homo sapiens (Human))
BDBM50369958
PNG
(CHEMBL1790862)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(=O)COCCn2cnc3ncnc(N)c23)[C@H]1O
Show InChI InChI=1S/C18H24N10O10P2/c19-14-10-17(24-5-21-14)28(7-25-10)18-12(29)13(9(37-18)3-36-40(32,33)34)38-39(30,31)8-35-2-1-27-6-26-16-11(27)15(20)22-4-23-16/h4-7,9,12-13,18,29H,1-3,8H2,(H,30,31)(H2,19,21,24)(H2,20,22,23)(H2,32,33,34)/t9-,12-,13-,18-/m1/s1
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7.90E+5n/an/an/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibitory activity against PRPP synthetase


J Med Chem 44: 3710-20 (2001)


Article DOI: 10.1021/jm010216r
BindingDB Entry DOI: 10.7270/Q2G44R0Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50105931
PNG
(CHEMBL123655 | [2-(6-Amino-purin-7-yl)-ethoxymethy...)
Show SMILES Nc1ncnc2ncn(CCOCP(O)(O)=O)c12
Show InChI InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)12-4-13(6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
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>8.00E+5n/an/an/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibitory activity against adenosine deaminase


J Med Chem 44: 3710-20 (2001)


Article DOI: 10.1021/jm010216r
BindingDB Entry DOI: 10.7270/Q2G44R0Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50099682
PNG
(5-(2-(6-amino-9H-purin-9-yl)ethyl)-5-hydroxy-3,4-d...)
Show SMILES COC1=C(OC)C(O)(CCn2cnc3c(N)ncnc23)OC1=O
Show InChI InChI=1/C13H15N5O5/c1-21-8-9(22-2)13(20,23-12(8)19)3-4-18-6-17-7-10(14)15-5-16-11(7)18/h5-6,20H,3-4H2,1-2H3,(H2,14,15,16)
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>8.00E+5n/an/an/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Rate of deamination in the presence of calf mucosal adenosine deaminase (ADA)


J Med Chem 44: 1749-57 (2001)


Article DOI: 10.1021/jm0004446
BindingDB Entry DOI: 10.7270/Q21V5D7J
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50369957
PNG
(CHEMBL1790864)
Show SMILES COC1=C(OC)\C(OC1=O)=C\COP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)COCCn1cnc2ncnc(N)c12)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C26H32N10O14P2/c1-43-19-13(49-26(38)20(19)44-2)3-5-46-52(41,42)47-7-14-18(17(37)25(48-14)36-11-33-15-21(27)29-9-32-24(15)36)50-51(39,40)12-45-6-4-35-10-34-23-16(35)22(28)30-8-31-23/h3,8-11,14,17-18,25,37H,4-7,12H2,1-2H3,(H,39,40)(H,41,42)(H2,27,29,32)(H2,28,30,31)/b13-3-/t14-,17-,18-,25-/m1/s1
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>8.00E+5n/an/an/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibitory activity against adenosine deaminase


J Med Chem 44: 3710-20 (2001)


Article DOI: 10.1021/jm010216r
BindingDB Entry DOI: 10.7270/Q2G44R0Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50105935
PNG
(CHEMBL121723 | [2-(6-Amino-purin-9-yl)-ethoxymethy...)
Show SMILES COC1=C(OC)\C(OC1=O)=C\COP(O)(=O)COCCn1cnc2c(N)ncnc12
Show InChI InChI=1/C16H20N5O8P/c1-25-12-10(29-16(22)13(12)26-2)3-5-28-30(23,24)9-27-6-4-21-8-20-11-14(17)18-7-19-15(11)21/h3,7-8H,4-6,9H2,1-2H3,(H,23,24)(H2,17,18,19)/b10-3-
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>8.00E+5n/an/an/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibitory activity against adenosine deaminase


J Med Chem 44: 3710-20 (2001)


Article DOI: 10.1021/jm010216r
BindingDB Entry DOI: 10.7270/Q2G44R0Z
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50001103
PNG
((2-(6-amino-9H-purin-9-yl)ethoxy)methylphosphonic ...)
Show SMILES Nc1ncnc2n(CCOCP(O)(O)=O)cnc12
Show InChI InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
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>8.00E+5n/an/an/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibitory activity against adenosine deaminase


J Med Chem 44: 3710-20 (2001)


Article DOI: 10.1021/jm010216r
BindingDB Entry DOI: 10.7270/Q2G44R0Z
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
Phosphoribosyl pyrophosphate synthetase-associated protein 2


(Homo sapiens (Human))
BDBM50001103
PNG
((2-(6-amino-9H-purin-9-yl)ethoxy)methylphosphonic ...)
Show SMILES Nc1ncnc2n(CCOCP(O)(O)=O)cnc12
Show InChI InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
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3.00E+6n/an/an/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibitory activity against PRPP synthetase


J Med Chem 44: 3710-20 (2001)


Article DOI: 10.1021/jm010216r
BindingDB Entry DOI: 10.7270/Q2G44R0Z
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
Phosphoribosyl pyrophosphate synthetase-associated protein 2


(Homo sapiens (Human))
BDBM50105931
PNG
(CHEMBL123655 | [2-(6-Amino-purin-7-yl)-ethoxymethy...)
Show SMILES Nc1ncnc2ncn(CCOCP(O)(O)=O)c12
Show InChI InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)12-4-13(6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
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1.70E+7n/an/an/an/an/an/an/an/a



Academia Sinica

Curated by ChEMBL


Assay Description
Inhibitory activity against PRPP synthetase


J Med Chem 44: 3710-20 (2001)


Article DOI: 10.1021/jm010216r
BindingDB Entry DOI: 10.7270/Q2G44R0Z
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM12578
PNG
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)
Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
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n/an/a 4n/an/an/an/an/an/a



Academia Sinica



Assay Description
To measure the kinetic constants by radioactive assays, 0.2 μM wild-type E. coli OPPS and the wild-type or mutant S. cerevisiae GGPPS and human ...


Biochemistry 55: 4366-74 (2016)


Article DOI: 10.1021/acs.biochem.6b00486
BindingDB Entry DOI: 10.7270/Q2BR8QZK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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