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Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with all data for entry = 50005132   
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)		BDBM50033185
PNG
((1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)c1nnn[nH]1)C(O)=O |TLB:39:38:33:12.13,14:13:33:38.40.41,47:38:33:12.13,THB:42:40:33:12.13,11:12:33:38.40.41|
Show InChI InChI=1S/C35H46N4O11/c1-7-19(2)17-20(3)13-14-25(41)48-28-27(42)33(16-15-21(4)26(23(6)40)22(5)18-24-11-9-8-10-12-24)49-29(30-36-38-39-37-30)34(47,31(43)44)35(28,50-33)32(45)46/h8-14,19-20,22,26-29,42,47H,4,7,15-18H2,1-3,5-6H3,(H,43,44)(H,45,46)(H,36,37,38,39)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033196
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(=O)OC)C(O)=O |TLB:39:38:33:12.13,46:38:33:12.13,14:13:33:38.40.41,THB:42:40:33:12.13,11:12:33:38.40.41|
Show InChI InChI=1S/C36H48O13/c1-8-20(2)18-21(3)14-15-26(38)47-29-28(39)34(17-16-22(4)27(24(6)37)23(5)19-25-12-10-9-11-13-25)48-30(31(40)46-7)35(45,32(41)42)36(29,49-34)33(43)44/h9-15,20-21,23,27-30,39,45H,4,8,16-19H2,1-3,5-7H3,(H,41,42)(H,43,44)/b15-14+/t20-,21+,23+,27+,28+,29+,30+,34-,35+,36-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033184
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)c1nnc(NC)o1)C(O)=O |TLB:14:13:33:38.40.41,39:38:33:12.13,49:38:33:12.13,THB:42:40:33:12.13,11:12:33:38.40.41|
Show InChI InChI=1S/C37H49N3O12/c1-8-20(2)18-21(3)14-15-26(42)49-29-28(43)35(17-16-22(4)27(24(6)41)23(5)19-25-12-10-9-11-13-25)51-30(31-39-40-34(38-7)50-31)36(48,32(44)45)37(29,52-35)33(46)47/h9-15,20-21,23,27-30,43,48H,4,8,16-19H2,1-3,5-7H3,(H,38,40)(H,44,45)(H,46,47)/b15-14+/t20-,21+,23+,27+,28+,29+,30+,35-,36+,37-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033199
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |TLB:39:38:33:12.13,45:38:33:12.13,14:13:33:38.40.41,THB:42:40:33:12.13,11:12:33:38.40.41|
Show InChI InChI=1S/C35H46O13/c1-7-19(2)17-20(3)13-14-25(37)46-28-27(38)33(47-29(30(39)40)34(45,31(41)42)35(28,48-33)32(43)44)16-15-21(4)26(23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033187
PNG
((1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES C[C@H](Cc1ccccc1)[C@H](C(C)=O)C(=C)CC[C@]12O[C@@]([C@H](O)[C@H]1O)(C(O)=O)[C@@](O)([C@H](O2)c1nnn[nH]1)C(O)=O |TLB:31:29:18:20.22,23:22:18:27.29.30,THB:28:27:18:20.22,21:20:18:27.29.30,36:27:18:20.22|
Show InChI InChI=1S/C25H30N4O10/c1-12(16(14(3)30)13(2)11-15-7-5-4-6-8-15)9-10-23-17(31)18(32)25(39-23,22(35)36)24(37,21(33)34)19(38-23)20-26-28-29-27-20/h4-8,13,16-19,31-32,37H,1,9-11H2,2-3H3,(H,33,34)(H,35,36)(H,26,27,28,29)/t13-,16-,17-,18-,19-,23+,24-,25+/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033181
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES C[C@H](Cc1ccccc1)[C@H](C(C)=O)C(=C)CC[C@]12O[C@@]([C@H](O)[C@H]1O)(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |TLB:23:22:18:27.29.30,31:29:18:20.22,THB:21:20:18:27.29.30,34:27:18:20.22,28:27:18:20.22|
Show InChI InChI=1S/C25H30O12/c1-12(16(14(3)26)13(2)11-15-7-5-4-6-8-15)9-10-23-17(27)18(28)25(37-23,22(33)34)24(35,21(31)32)19(36-23)20(29)30/h4-8,13,16-19,27-28,35H,1,9-11H2,2-3H3,(H,29,30)(H,31,32)(H,33,34)/t13-,16-,17-,18-,19-,23+,24-,25+/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033192
PNG
((1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)c1nnn(C)n1)C(O)=O |TLB:39:38:33:12.13,14:13:33:38.40.41,48:38:33:12.13,THB:42:40:33:12.13,11:12:33:38.40.41|
Show InChI InChI=1S/C36H48N4O11/c1-8-20(2)18-21(3)14-15-26(42)49-29-28(43)34(17-16-22(4)27(24(6)41)23(5)19-25-12-10-9-11-13-25)50-30(31-37-39-40(7)38-31)35(48,32(44)45)36(29,51-34)33(46)47/h9-15,20-21,23,27-30,43,48H,4,8,16-19H2,1-3,5-7H3,(H,44,45)(H,46,47)/b15-14+/t20-,21+,23+,27+,28+,29+,30+,34-,35+,36-/m0/s1
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n/an/a 43n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033205
PNG
((1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)c1nnnn1C)C(O)=O |TLB:39:38:33:12.13,14:13:33:38.40.41,48:38:33:12.13,THB:42:40:33:12.13,11:12:33:38.40.41|
Show InChI InChI=1S/C36H48N4O11/c1-8-20(2)18-21(3)14-15-26(42)49-29-28(43)34(17-16-22(4)27(24(6)41)23(5)19-25-12-10-9-11-13-25)50-30(31-37-38-39-40(31)7)35(48,32(44)45)36(29,51-34)33(46)47/h9-15,20-21,23,27-30,43,48H,4,8,16-19H2,1-3,5-7H3,(H,44,45)(H,46,47)/b15-14+/t20-,21+,23+,27+,28+,29+,30+,34-,35+,36-/m0/s1
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n/an/a 57n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033186
PNG
((1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)c1csc(N)n1)C(O)=O |TLB:39:38:33:12.13,48:38:33:12.13,14:13:33:38.40.41,THB:42:40:33:12.13,11:12:33:38.40.41|
Show InChI InChI=1S/C37H48N2O11S/c1-7-20(2)17-21(3)13-14-27(41)48-31-29(42)35(16-15-22(4)28(24(6)40)23(5)18-25-11-9-8-10-12-25)49-30(26-19-51-34(38)39-26)36(47,32(43)44)37(31,50-35)33(45)46/h8-14,19-21,23,28-31,42,47H,4,7,15-18H2,1-3,5-6H3,(H2,38,39)(H,43,44)(H,45,46)/b14-13+/t20-,21+,23+,28+,29+,30+,31+,35-,36+,37-/m0/s1
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n/an/a 63n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033200
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)c1nc(C)no1)C(O)=O |TLB:39:38:33:12.13,48:38:33:12.13,14:13:33:38.40.41,THB:42:40:33:12.13,11:12:33:38.40.41|
Show InChI InChI=1S/C37H48N2O12/c1-8-20(2)18-21(3)14-15-27(41)48-30-29(42)35(17-16-22(4)28(24(6)40)23(5)19-26-12-10-9-11-13-26)49-31(32-38-25(7)39-50-32)36(47,33(43)44)37(30,51-35)34(45)46/h9-15,20-21,23,28-31,42,47H,4,8,16-19H2,1-3,5-7H3,(H,43,44)(H,45,46)/b15-14+/t20-,21+,23+,28+,29+,30+,31+,35-,36+,37-/m0/s1
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n/an/a 72n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033190
PNG
((1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)c1cscn1)C(O)=O |TLB:39:38:33:12.13,47:38:33:12.13,14:13:33:38.40.41,THB:42:40:33:12.13,11:12:33:38.40.41|
Show InChI InChI=1S/C37H47NO11S/c1-7-21(2)17-22(3)13-14-28(40)47-32-30(41)35(16-15-23(4)29(25(6)39)24(5)18-26-11-9-8-10-12-26)48-31(27-19-50-20-38-27)36(46,33(42)43)37(32,49-35)34(44)45/h8-14,19-22,24,29-32,41,46H,4,7,15-18H2,1-3,5-6H3,(H,42,43)(H,44,45)/b14-13+/t21-,22+,24+,29+,30+,31+,32+,35-,36+,37-/m0/s1
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n/an/a 92n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033183
PNG
((1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)c1csc(NC)n1)C(O)=O |TLB:14:13:33:38.40.41,39:38:33:12.13,49:38:33:12.13,THB:42:40:33:12.13,11:12:33:38.40.41|
Show InChI InChI=1S/C38H50N2O11S/c1-8-21(2)18-22(3)14-15-28(42)49-32-30(43)36(17-16-23(4)29(25(6)41)24(5)19-26-12-10-9-11-13-26)50-31(27-20-52-35(39-7)40-27)37(48,33(44)45)38(32,51-36)34(46)47/h9-15,20-22,24,29-32,43,48H,4,8,16-19H2,1-3,5-7H3,(H,39,40)(H,44,45)(H,46,47)/b15-14+/t21-,22+,24+,29+,30+,31+,32+,36-,37+,38-/m0/s1
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n/an/a 146n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033193
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES CNc1nnc(o1)[C@H]1O[C@@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]([C@H](O)[C@H]2O)(C(O)=O)[C@]1(O)C(O)=O |TLB:5:7:27:29.31,32:31:27:36.7.8,THB:37:36:27:29.31,30:29:27:36.7.8,38:36:27:29.31|
Show InChI InChI=1S/C27H33N3O11/c1-13(17(15(3)31)14(2)12-16-8-6-5-7-9-16)10-11-25-18(32)19(33)27(41-25,23(36)37)26(38,22(34)35)20(40-25)21-29-30-24(28-4)39-21/h5-9,14,17-20,32-33,38H,1,10-12H2,2-4H3,(H,28,30)(H,34,35)(H,36,37)/t14-,17-,18-,19-,20-,25+,26-,27+/m1/s1
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n/an/a 147n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033195
PNG
((1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES C[C@H](Cc1ccccc1)[C@H](C(C)=O)C(=C)CC[C@]12O[C@@]([C@H](O)[C@H]1O)(C(O)=O)[C@@](O)([C@H](O2)c1nnn(C)n1)C(O)=O |TLB:31:29:18:20.22,23:22:18:27.29.30,THB:28:27:18:20.22,21:20:18:27.29.30,37:27:18:20.22|
Show InChI InChI=1S/C26H32N4O10/c1-13(17(15(3)31)14(2)12-16-8-6-5-7-9-16)10-11-24-18(32)19(33)26(40-24,23(36)37)25(38,22(34)35)20(39-24)21-27-29-30(4)28-21/h5-9,14,17-20,32-33,38H,1,10-12H2,2-4H3,(H,34,35)(H,36,37)/t14-,17-,18-,19-,20-,24+,25-,26+/m1/s1
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Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033182
PNG
((1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)c1n[nH]c(=S)n1C)C(O)=O |TLB:14:13:33:38.40.41,39:38:33:12.13,49:38:33:12.13,THB:42:40:33:12.13,11:12:33:38.40.41|
Show InChI InChI=1S/C37H49N3O11S/c1-8-20(2)18-21(3)14-15-26(42)49-29-28(43)35(17-16-22(4)27(24(6)41)23(5)19-25-12-10-9-11-13-25)50-30(31-38-39-34(52)40(31)7)36(48,32(44)45)37(29,51-35)33(46)47/h9-15,20-21,23,27-30,43,48H,4,8,16-19H2,1-3,5-7H3,(H,39,52)(H,44,45)(H,46,47)/b15-14+/t20-,21+,23+,27+,28+,29+,30+,35-,36+,37-/m0/s1
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n/an/a 172n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033197
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES COC(=O)[C@H]1O[C@@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]([C@H](O)[C@H]2O)(C(O)=O)[C@]1(O)C(O)=O |TLB:29:28:24:33.4.5,2:4:24:26.28,THB:27:26:24:33.4.5,35:33:24:26.28,34:33:24:26.28|
Show InChI InChI=1S/C26H32O12/c1-13(17(15(3)27)14(2)12-16-8-6-5-7-9-16)10-11-24-18(28)19(29)26(38-24,23(33)34)25(35,22(31)32)20(37-24)21(30)36-4/h5-9,14,17-20,28-29,35H,1,10-12H2,2-4H3,(H,31,32)(H,33,34)/t14-,17-,18-,19-,20-,24+,25-,26+/m1/s1
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n/an/a 220n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033194
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES C[C@H](Cc1ccccc1)[C@H](C(C)=O)C(=C)CC[C@]12O[C@@]([C@H](O)[C@H]1O)(C(O)=O)[C@@](O)([C@H](O2)c1nc(C)no1)C(O)=O |TLB:31:29:18:20.22,23:22:18:27.29.30,THB:28:27:18:20.22,21:20:18:27.29.30,37:27:18:20.22|
Show InChI InChI=1S/C27H32N2O11/c1-13(18(15(3)30)14(2)12-17-8-6-5-7-9-17)10-11-25-19(31)20(32)27(40-25,24(35)36)26(37,23(33)34)21(38-25)22-28-16(4)29-39-22/h5-9,14,18-21,31-32,37H,1,10-12H2,2-4H3,(H,33,34)(H,35,36)/t14-,18-,19-,20-,21-,25+,26-,27+/m1/s1
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Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033198
PNG
((1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES C[C@H](Cc1ccccc1)[C@H](C(C)=O)C(=C)CC[C@]12O[C@@]([C@H](O)[C@H]1O)(C(O)=O)[C@@](O)([C@H](O2)c1nnc(C)[nH]1)C(O)=O |TLB:31:29:18:20.22,23:22:18:27.29.30,THB:28:27:18:20.22,21:20:18:27.29.30,37:27:18:20.22|
Show InChI InChI=1S/C27H33N3O10/c1-13(18(15(3)31)14(2)12-17-8-6-5-7-9-17)10-11-25-19(32)20(33)27(40-25,24(36)37)26(38,23(34)35)21(39-25)22-28-16(4)29-30-22/h5-9,14,18-21,32-33,38H,1,10-12H2,2-4H3,(H,34,35)(H,36,37)(H,28,29,30)/t14-,18-,19-,20-,21-,25+,26-,27+/m1/s1
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Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033204
PNG
((1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)c1csc(C)n1)C(O)=O |TLB:39:38:33:12.13,48:38:33:12.13,14:13:33:38.40.41,THB:42:40:33:12.13,11:12:33:38.40.41|
Show InChI InChI=1S/C38H49NO11S/c1-8-21(2)18-22(3)14-15-29(41)48-33-31(42)36(17-16-23(4)30(25(6)40)24(5)19-27-12-10-9-11-13-27)49-32(28-20-51-26(7)39-28)37(47,34(43)44)38(33,50-36)35(45)46/h9-15,20-22,24,30-33,42,47H,4,8,16-19H2,1-3,5-7H3,(H,43,44)(H,45,46)/b15-14+/t21-,22+,24+,30+,31+,32+,33+,36-,37+,38-/m0/s1
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n/an/a 357n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033191
PNG
((1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES C[C@H](Cc1ccccc1)[C@H](C(C)=O)C(=C)CC[C@]12O[C@@]([C@H](O)[C@H]1O)(C(O)=O)[C@@](O)([C@H](O2)c1nnnn1C)C(O)=O |TLB:31:29:18:20.22,23:22:18:27.29.30,THB:28:27:18:20.22,21:20:18:27.29.30,37:27:18:20.22|
Show InChI InChI=1S/C26H32N4O10/c1-13(17(15(3)31)14(2)12-16-8-6-5-7-9-16)10-11-24-18(32)19(33)26(40-24,23(36)37)25(38,22(34)35)20(39-24)21-27-28-29-30(21)4/h5-9,14,17-20,32-33,38H,1,10-12H2,2-4H3,(H,34,35)(H,36,37)/t14-,17-,18-,19-,20-,24+,25-,26+/m1/s1
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n/an/a 442n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033203
PNG
((1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES C[C@H](Cc1ccccc1)[C@H](C(C)=O)C(=C)CC[C@]12O[C@@]([C@H](O)[C@H]1O)(C(O)=O)[C@@](O)([C@H](O2)c1cscn1)C(O)=O |TLB:28:27:18:20.22,21:20:18:27.29.30,36:27:18:20.22,THB:31:29:18:20.22,23:22:18:27.29.30|
Show InChI InChI=1S/C27H31NO10S/c1-14(19(16(3)29)15(2)11-17-7-5-4-6-8-17)9-10-25-20(30)21(31)27(38-25,24(34)35)26(36,23(32)33)22(37-25)18-12-39-13-28-18/h4-8,12-13,15,19-22,30-31,36H,1,9-11H2,2-3H3,(H,32,33)(H,34,35)/t15-,19-,20-,21-,22-,25+,26-,27+/m1/s1
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n/an/a 505n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033202
PNG
((1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES C[C@H](Cc1ccccc1)[C@H](C(C)=O)C(=C)CC[C@]12O[C@@]([C@H](O)[C@H]1O)(C(O)=O)[C@@](O)([C@H](O2)c1cnc[nH]1)C(O)=O |TLB:28:27:18:20.22,21:20:18:27.29.30,36:27:18:20.22,THB:31:29:18:20.22,23:22:18:27.29.30|
Show InChI InChI=1S/C27H32N2O10/c1-14(19(16(3)30)15(2)11-17-7-5-4-6-8-17)9-10-25-20(31)21(32)27(39-25,24(35)36)26(37,23(33)34)22(38-25)18-12-28-13-29-18/h4-8,12-13,15,19-22,31-32,37H,1,9-11H2,2-3H3,(H,28,29)(H,33,34)(H,35,36)/t15-,19-,20-,21-,22-,25+,26-,27+/m1/s1
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n/an/a 785n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033188
PNG
((1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES CNc1nc(cs1)[C@H]1O[C@@]2(CCC(=C)[C@H]([C@H](C)Cc3ccccc3)C(C)=O)O[C@@]([C@H](O)[C@H]2O)(C(O)=O)[C@]1(O)C(O)=O |TLB:4:7:27:29.31,32:31:27:36.7.8,THB:37:36:27:29.31,30:29:27:36.7.8,38:36:27:29.31|
Show InChI InChI=1S/C28H34N2O10S/c1-14(19(16(3)31)15(2)12-17-8-6-5-7-9-17)10-11-26-20(32)21(33)28(40-26,24(36)37)27(38,23(34)35)22(39-26)18-13-41-25(29-4)30-18/h5-9,13,15,19-22,32-33,38H,1,10-12H2,2-4H3,(H,29,30)(H,34,35)(H,36,37)/t15-,19-,20-,21-,22-,26+,27-,28+/m1/s1
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n/an/a 1.18E+3n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033201
PNG
((1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES C[C@H](Cc1ccccc1)[C@H](C(C)=O)C(=C)CC[C@]12O[C@@]([C@H](O)[C@H]1O)(C(O)=O)[C@@](O)([C@H](O2)c1n[nH]c(=S)n1C)C(O)=O |TLB:31:29:18:20.22,23:22:18:27.29.30,THB:28:27:18:20.22,21:20:18:27.29.30,38:27:18:20.22|
Show InChI InChI=1S/C27H33N3O10S/c1-13(17(15(3)31)14(2)12-16-8-6-5-7-9-16)10-11-25-18(32)19(33)27(40-25,23(36)37)26(38,22(34)35)20(39-25)21-28-29-24(41)30(21)4/h5-9,14,17-20,32-33,38H,1,10-12H2,2-4H3,(H,29,41)(H,34,35)(H,36,37)/t14-,17-,18-,19-,20-,25+,26-,27+/m1/s1
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n/an/a 1.94E+3n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50033189
PNG
((1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetyl-5-methyl-3...)
Show SMILES C[C@H](Cc1ccccc1)[C@H](C(C)=O)C(=C)CC[C@]12O[C@@]([C@H](O)[C@H]1O)(C(O)=O)[C@@](O)([C@H](O2)c1csc(C)n1)C(O)=O |TLB:31:29:18:20.22,23:22:18:27.29.30,THB:28:27:18:20.22,21:20:18:27.29.30,37:27:18:20.22|
Show InChI InChI=1S/C28H33NO10S/c1-14(20(16(3)30)15(2)12-18-8-6-5-7-9-18)10-11-26-21(31)22(32)28(39-26,25(35)36)27(37,24(33)34)23(38-26)19-13-40-17(4)29-19/h5-9,13,15,20-23,31-32,37H,1,10-12H2,2-4H3,(H,33,34)(H,35,36)/t15-,20-,21-,22-,23-,26+,27-,28+/m1/s1
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n/an/a 2.88E+3n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
In vitro for inhibitory activity against Squalene synthase in rat

J Med Chem 38: 3502-13 (1995)


BindingDB Entry DOI: 10.7270/Q2M61J99
More data for this
Ligand-Target Pair