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Compile Data Set for Download or QSAR

Found 5 hits with Last Name = 'jones' and Initial = 'et'   
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
Squalene synthase


(Rattus norvegicus)
BDBM50292333
PNG
(CHEMBL505374 | zaragozic acid C)
Show SMILES C[C@H](CCCc1ccccc1)\C=C\CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C40H50O14/c1-25(15-12-20-28-16-6-4-7-17-28)14-10-11-22-31(42)52-33-32(43)38(53-34(35(44)45)39(50,36(46)47)40(33,54-38)37(48)49)23-13-21-30(51-27(3)41)26(2)24-29-18-8-5-9-19-29/h4-10,14,16-19,25-26,30,32-34,43,50H,11-13,15,20-24H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)/b14-10+/t25-,26+,30+,32+,33+,34+,38-,39+,40-/m0/s1
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Article
0.0450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat squalene synthase


J Nat Prod 59: 52-54 (1996)


Article DOI: 10.1021/np960003i
BindingDB Entry DOI: 10.7270/Q2Q52PND
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50292336
PNG
(CHEMBL507677 | desacetoxy-zaragozic acid)
Show SMILES C[C@@H](CCCC[C@]12O[C@@]([C@H](OC(=O)CC\C=C\[C@@H](C)CCCc3ccccc3)[C@H]1O)(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C38H48O12/c1-25(16-13-21-27-17-5-3-6-18-27)14-9-10-22-29(39)48-31-30(40)36(23-12-11-15-26(2)24-28-19-7-4-8-20-28)49-32(33(41)42)37(47,34(43)44)38(31,50-36)35(45)46/h3-9,14,17-20,25-26,30-32,40,47H,10-13,15-16,21-24H2,1-2H3,(H,41,42)(H,43,44)(H,45,46)/b14-9+/t25-,26+,30-,31-,32-,36+,37-,38+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase


J Nat Prod 59: 52-54 (1996)


Article DOI: 10.1021/np960003i
BindingDB Entry DOI: 10.7270/Q2Q52PND
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50292333
PNG
(CHEMBL505374 | zaragozic acid C)
Show SMILES C[C@H](CCCc1ccccc1)\C=C\CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C40H50O14/c1-25(15-12-20-28-16-6-4-7-17-28)14-10-11-22-31(42)52-33-32(43)38(53-34(35(44)45)39(50,36(46)47)40(33,54-38)37(48)49)23-13-21-30(51-27(3)41)26(2)24-29-18-8-5-9-19-29/h4-10,14,16-19,25-26,30,32-34,43,50H,11-13,15,20-24H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)/b14-10+/t25-,26+,30+,32+,33+,34+,38-,39+,40-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase


J Nat Prod 59: 52-54 (1996)


Article DOI: 10.1021/np960003i
BindingDB Entry DOI: 10.7270/Q2Q52PND
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50292334
PNG
(CHEMBL445291 | zaragozic acid F)
Show SMILES CCCCCCC[C@@H](CCC[C@]12O[C@@]([C@H](OC(=O)CC\C=C\[C@@H](C)CCCc3ccccc3)[C@H]1O)(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O)OC(C)=O |r|
Show InChI InChI=1S/C38H54O14/c1-4-5-6-7-11-21-28(49-26(3)39)22-15-24-36-30(41)31(38(52-36,35(46)47)37(48,34(44)45)32(51-36)33(42)43)50-29(40)23-13-12-16-25(2)17-14-20-27-18-9-8-10-19-27/h8-10,12,16,18-19,25,28,30-32,41,48H,4-7,11,13-15,17,20-24H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)/b16-12+/t25-,28+,30-,31-,32-,36+,37-,38+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase


J Nat Prod 59: 52-54 (1996)


Article DOI: 10.1021/np960003i
BindingDB Entry DOI: 10.7270/Q2Q52PND
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))
BDBM50292335
PNG
(CHEMBL508773 | zaragozic acid E)
Show SMILES C[C@@H](CCCc1ccccc1)\C=C\CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CC\C=C\[C@H](C)CCCc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C40H50O12/c1-27(17-13-23-29-19-5-3-6-20-29)15-9-10-25-31(41)50-33-32(42)38(26-12-11-16-28(2)18-14-24-30-21-7-4-8-22-30)51-34(35(43)44)39(49,36(45)46)40(33,52-38)37(47)48/h3-9,11,15-16,19-22,27-28,32-34,42,49H,10,12-14,17-18,23-26H2,1-2H3,(H,43,44)(H,45,46)(H,47,48)/b15-9+,16-11+/t27-,28+,32-,33-,34-,38+,39-,40+/m1/s1
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Article
n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase


J Nat Prod 59: 52-54 (1996)


Article DOI: 10.1021/np960003i
BindingDB Entry DOI: 10.7270/Q2Q52PND
More data for this
Ligand-Target Pair