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Compile Data Set for Download or QSAR

Found 17 hits from Chiang Mai University   
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
Cyclooxygenase


(Homo sapiens (human))
BDBM50211965
PNG
(5,6-dihydro-3,7-dihydroxy-1,4-methoxy-2-methyldibe...)
Show SMILES COc1c(C)c(O)c(OC)c2CCc3c(O)cccc3Oc12
Show InChI InChI=1S/C17H18O5/c1-9-14(19)16(21-3)11-8-7-10-12(18)5-4-6-13(10)22-17(11)15(9)20-2/h4-6,18-19H,7-8H2,1-3H3
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n/an/a 6.90E+3n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of COX2 by radioimmunoassay method


J Nat Prod 70: 795-801 (2007)


Article DOI: 10.1021/np070010e
BindingDB Entry DOI: 10.7270/Q2R78DXZ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50211952
PNG
(5,6-dihydro-8-hydroxy-3-methoxy-1,4-dione-2-methyl...)
Show SMILES COC1=C(C)C(=O)C2=C(CCc3cc(O)ccc3O2)C1=O
Show InChI InChI=1S/C16H14O5/c1-8-13(18)16-11(14(19)15(8)20-2)5-3-9-7-10(17)4-6-12(9)21-16/h4,6-7,17H,3,5H2,1-2H3
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n/an/a 1.01E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of COX2 by radioimmunoassay method


J Nat Prod 70: 795-801 (2007)


Article DOI: 10.1021/np070010e
BindingDB Entry DOI: 10.7270/Q2R78DXZ
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM22360
PNG
(2-(acetyloxy)benzoate | 2-(acetyloxy)benzoic acid ...)
Show SMILES CC(=O)Oc1ccccc1C(O)=O
Show InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
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n/an/a 1.14E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of COX1 by radioimmunoassay method


J Nat Prod 70: 795-801 (2007)


Article DOI: 10.1021/np070010e
BindingDB Entry DOI: 10.7270/Q2R78DXZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50209786
PNG
(CHEMBL3883958)
Show SMILES OC[C@@H]1Cc2c(CN1Cc1cn(C[C@@H]3Cc4c(CN3)[nH]c3ccccc43)nn1)[nH]c1ccccc21
Show InChI InChI=1S/C27H29N7O/c35-16-19-10-23-21-6-2-4-8-25(21)30-27(23)15-33(19)12-18-14-34(32-31-18)13-17-9-22-20-5-1-3-7-24(20)29-26(22)11-28-17/h1-8,14,17,19,28-30,35H,9-13,15-16H2/t17-,19-/m0/s1
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n/an/a 1.67E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using beta-secretase substrate 4 after 30 mins by fluorescence spectrophotometric method


Bioorg Med Chem 25: 1195-1201 (2017)


Article DOI: 10.1016/j.bmc.2016.12.027
BindingDB Entry DOI: 10.7270/Q2K07675
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM22360
PNG
(2-(acetyloxy)benzoate | 2-(acetyloxy)benzoic acid ...)
Show SMILES CC(=O)Oc1ccccc1C(O)=O
Show InChI InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
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n/an/a 1.98E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of COX2 by radioimmunoassay method


J Nat Prod 70: 795-801 (2007)


Article DOI: 10.1021/np070010e
BindingDB Entry DOI: 10.7270/Q2R78DXZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50209784
PNG
(CHEMBL3884069)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)Cn1cc(nn1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H17Cl2N5/c20-16-6-5-12(8-17(16)21)19-11-26(25-24-19)10-14(22)7-13-9-23-18-4-2-1-3-15(13)18/h1-6,8-9,11,14,23H,7,10,22H2/t14-/m0/s1
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n/an/a 2.08E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using beta-secretase substrate 4 after 30 mins by fluorescence spectrophotometric method


Bioorg Med Chem 25: 1195-1201 (2017)


Article DOI: 10.1016/j.bmc.2016.12.027
BindingDB Entry DOI: 10.7270/Q2K07675
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50211951
PNG
(5,6-dihydro-4,7-dihydroxy-1,3-methoxy-2-methyldibe...)
Show SMILES COc1c(C)c(OC)c2Oc3cccc(O)c3CCc2c1O
Show InChI InChI=1S/C17H18O5/c1-9-15(20-2)14(19)11-8-7-10-12(18)5-4-6-13(10)22-17(11)16(9)21-3/h4-6,18-19H,7-8H2,1-3H3
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n/an/a>3.31E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of COX1 by radioimmunoassay method


J Nat Prod 70: 795-801 (2007)


Article DOI: 10.1021/np070010e
BindingDB Entry DOI: 10.7270/Q2R78DXZ
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50211965
PNG
(5,6-dihydro-3,7-dihydroxy-1,4-methoxy-2-methyldibe...)
Show SMILES COc1c(C)c(O)c(OC)c2CCc3c(O)cccc3Oc12
Show InChI InChI=1S/C17H18O5/c1-9-14(19)16(21-3)11-8-7-10-12(18)5-4-6-13(10)22-17(11)15(9)20-2/h4-6,18-19H,7-8H2,1-3H3
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n/an/a>3.31E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of COX1 by radioimmunoassay method


J Nat Prod 70: 795-801 (2007)


Article DOI: 10.1021/np070010e
BindingDB Entry DOI: 10.7270/Q2R78DXZ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50211951
PNG
(5,6-dihydro-4,7-dihydroxy-1,3-methoxy-2-methyldibe...)
Show SMILES COc1c(C)c(OC)c2Oc3cccc(O)c3CCc2c1O
Show InChI InChI=1S/C17H18O5/c1-9-15(20-2)14(19)11-8-7-10-12(18)5-4-6-13(10)22-17(11)16(9)21-3/h4-6,18-19H,7-8H2,1-3H3
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n/an/a>3.31E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of COX2 by radioimmunoassay method


J Nat Prod 70: 795-801 (2007)


Article DOI: 10.1021/np070010e
BindingDB Entry DOI: 10.7270/Q2R78DXZ
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50211952
PNG
(5,6-dihydro-8-hydroxy-3-methoxy-1,4-dione-2-methyl...)
Show SMILES COC1=C(C)C(=O)C2=C(CCc3cc(O)ccc3O2)C1=O
Show InChI InChI=1S/C16H14O5/c1-8-13(18)16-11(14(19)15(8)20-2)5-3-9-7-10(17)4-6-12(9)21-16/h4,6-7,17H,3,5H2,1-2H3
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n/an/a>3.49E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of COX1 by radioimmunoassay method


J Nat Prod 70: 795-801 (2007)


Article DOI: 10.1021/np070010e
BindingDB Entry DOI: 10.7270/Q2R78DXZ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50211958
PNG
(5,6-dihydro-7-hydroxy-3-methoxy-1,4-dione-2-methyl...)
Show SMILES COC1=C(C)C(=O)C2=C(CCc3c(O)cccc3O2)C1=O
Show InChI InChI=1S/C16H14O5/c1-8-13(18)16-10(14(19)15(8)20-2)7-6-9-11(17)4-3-5-12(9)21-16/h3-5,17H,6-7H2,1-2H3
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n/an/a>3.49E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of COX2 by radioimmunoassay method


J Nat Prod 70: 795-801 (2007)


Article DOI: 10.1021/np070010e
BindingDB Entry DOI: 10.7270/Q2R78DXZ
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50211958
PNG
(5,6-dihydro-7-hydroxy-3-methoxy-1,4-dione-2-methyl...)
Show SMILES COC1=C(C)C(=O)C2=C(CCc3c(O)cccc3O2)C1=O
Show InChI InChI=1S/C16H14O5/c1-8-13(18)16-10(14(19)15(8)20-2)7-6-9-11(17)4-3-5-12(9)21-16/h3-5,17H,6-7H2,1-2H3
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n/an/a>3.49E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of COX1 by radioimmunoassay method


J Nat Prod 70: 795-801 (2007)


Article DOI: 10.1021/np070010e
BindingDB Entry DOI: 10.7270/Q2R78DXZ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50211956
PNG
(2-(3-hydroxy-5-methoxyphenethyl)phenol | Batatasin...)
Show SMILES COc1cc(O)cc(CCc2ccccc2O)c1
Show InChI InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3
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n/an/a>4.09E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of COX2 by radioimmunoassay method


J Nat Prod 70: 795-801 (2007)


Article DOI: 10.1021/np070010e
BindingDB Entry DOI: 10.7270/Q2R78DXZ
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50211956
PNG
(2-(3-hydroxy-5-methoxyphenethyl)phenol | Batatasin...)
Show SMILES COc1cc(O)cc(CCc2ccccc2O)c1
Show InChI InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3
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n/an/a>4.09E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of COX1 by radioimmunoassay method


J Nat Prod 70: 795-801 (2007)


Article DOI: 10.1021/np070010e
BindingDB Entry DOI: 10.7270/Q2R78DXZ
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50211960
PNG
(3,5-Dihydroxybibenzyl | 5-phenethylbenzene-1,3-dio...)
Show SMILES Oc1cc(O)cc(CCc2ccccc2)c1
Show InChI InChI=1S/C14H14O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2
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n/an/a>4.67E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of COX1 by radioimmunoassay method


J Nat Prod 70: 795-801 (2007)


Article DOI: 10.1021/np070010e
BindingDB Entry DOI: 10.7270/Q2R78DXZ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50211960
PNG
(3,5-Dihydroxybibenzyl | 5-phenethylbenzene-1,3-dio...)
Show SMILES Oc1cc(O)cc(CCc2ccccc2)c1
Show InChI InChI=1S/C14H14O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2
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n/an/a>4.67E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of COX2 by radioimmunoassay method


J Nat Prod 70: 795-801 (2007)


Article DOI: 10.1021/np070010e
BindingDB Entry DOI: 10.7270/Q2R78DXZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens)
BDBM50209785
PNG
(CHEMBL3884327)
Show SMILES Oc1ccc(\C=C\C(=O)NCc2cn(C[C@@H]3Cc4c(CN3)[nH]c3ccccc43)nn2)cc1O
Show InChI InChI=1S/C24H24N6O3/c31-22-7-5-15(9-23(22)32)6-8-24(33)26-11-17-14-30(29-28-17)13-16-10-19-18-3-1-2-4-20(18)27-21(19)12-25-16/h1-9,14,16,25,27,31-32H,10-13H2,(H,26,33)/b8-6+/t16-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using beta-secretase substrate 4 after 30 mins by fluorescence spectrophotometric method


Bioorg Med Chem 25: 1195-1201 (2017)


Article DOI: 10.1016/j.bmc.2016.12.027
BindingDB Entry DOI: 10.7270/Q2K07675
More data for this
Ligand-Target Pair