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Compile Data Set for Download or QSAR

Found 639 hits Enz. Inhib. hit(s) with Target = 'Squalene synthetase' AND taxid = 10116   
Target
(Institution)
LigandTarget
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 synthetase


(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
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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0.0450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat squalene synthase


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038096
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(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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0.0780n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibitory activity of the compound was evaluated against squalene synthase in rat liver.


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038096
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(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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0.0780n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against squalene synthase in rat liver squalene synthase (RLSS) enzyme assay


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50291312
PNG
(4-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...)
Show SMILES COC(=O)CCCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1
Show InChI InChI=1S/C23H29NO3/c1-3-5-20-16-18(6-4-7-22(25)27-2)8-9-19(20)10-13-23(26)17-24-14-11-21(23)12-15-24/h3,8-9,16,21,26H,1,4-7,11-12,14-15,17H2,2H3
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50075719
PNG
(3-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...)
Show SMILES CCOC(=O)CCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1
Show InChI InChI=1S/C23H29NO3/c1-3-5-20-16-18(7-9-22(25)27-4-2)6-8-19(20)10-13-23(26)17-24-14-11-21(23)12-15-24/h3,6,8,16,21,26H,1,4-5,7,9,11-12,14-15,17H2,2H3
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6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50291315
PNG
(5-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...)
Show SMILES COC(=O)CCCCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1
Show InChI InChI=1S/C24H31NO3/c1-3-6-21-17-19(7-4-5-8-23(26)28-2)9-10-20(21)11-14-24(27)18-25-15-12-22(24)13-16-25/h3,9-10,17,22,27H,1,4-8,12-13,15-16,18H2,2H3
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8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50291311
PNG
(6-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...)
Show SMILES COC(=O)CCCCCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1
Show InChI InChI=1S/C25H33NO3/c1-3-7-22-18-20(8-5-4-6-9-24(27)29-2)10-11-21(22)12-15-25(28)19-26-16-13-23(25)14-17-26/h3,10-11,18,23,28H,1,4-9,13-14,16-17,19H2,2H3
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20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50291316
PNG
(3-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...)
Show SMILES COC(=O)CCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1
Show InChI InChI=1S/C22H27NO3/c1-3-4-19-15-17(6-8-21(24)26-2)5-7-18(19)9-12-22(25)16-23-13-10-20(22)11-14-23/h3,5,7,15,20,25H,1,4,6,8,10-11,13-14,16H2,2H3
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20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50281603
PNG
([Hydroxy-((2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-t...)
Show SMILES CC(C)=CCC\C(C)=C/CC\C(C)=C\COCP([O-])(=O)CP([O-])([O-])=O
Show InChI InChI=1S/C17H32O6P2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-23-13-24(18,19)14-25(20,21)22/h7,9,11H,5-6,8,10,12-14H2,1-4H3,(H,18,19)(H2,20,21,22)/p-3/b16-9-,17-11+
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37n/an/an/an/an/an/an/an/a


TBA

Assay Description
Tested for inhibitory potency against rat liver microsomal squalene synthase


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038096
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(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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78n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of squalene synthase in rat liver.


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50291317
PNG
(CHEMBL154472 | [3-Allyl-4-(3-hydroxy-1-aza-bicyclo...)
Show SMILES CCOC(=O)Cc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1
Show InChI InChI=1S/C22H27NO3/c1-3-5-19-14-17(15-21(24)26-4-2)6-7-18(19)8-11-22(25)16-23-12-9-20(22)10-13-23/h3,6-7,14,20,25H,1,4-5,9-10,12-13,15-16H2,2H3
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50291319
PNG
(3-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...)
Show SMILES CNC(=O)CCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1
Show InChI InChI=1S/C22H28N2O2/c1-3-4-19-15-17(6-8-21(25)23-2)5-7-18(19)9-12-22(26)16-24-13-10-20(22)11-14-24/h3,5,7,15,20,26H,1,4,6,8,10-11,13-14,16H2,2H3,(H,23,25)
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>250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50291314
PNG
(3-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...)
Show SMILES NC(=O)CCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1
Show InChI InChI=1S/C21H26N2O2/c1-2-3-18-14-16(5-7-20(22)24)4-6-17(18)8-11-21(25)15-23-12-9-19(21)10-13-23/h2,4,6,14,19,25H,1,3,5,7,9-10,12-13,15H2,(H2,22,24)
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>250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50291313
PNG
(3-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...)
Show SMILES CCN(CC)C(=O)CCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1
Show InChI InChI=1S/C25H34N2O2/c1-4-7-22-18-20(9-11-24(28)27(5-2)6-3)8-10-21(22)12-15-25(29)19-26-16-13-23(25)14-17-26/h4,8,10,18,23,29H,1,5-7,9,11,13-14,16-17,19H2,2-3H3
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>250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50291318
PNG
(3-[3-Allyl-4-(3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-...)
Show SMILES OC1(CN2CCC1CC2)C#Cc1ccc(CCC#N)cc1CC=C
Show InChI InChI=1S/C21H24N2O/c1-2-4-19-15-17(5-3-12-22)6-7-18(19)8-11-21(24)16-23-13-9-20(21)10-14-23/h2,6-7,15,20,24H,1,3-5,9-10,13-14,16H2
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>250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50366477
PNG
(CHEMBL69330)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CO[P@](O)(=O)OP(O)(O)=O
Show InChI InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+
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2.60E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against microsomal Squalene synthase


J Med Chem 34: 1912-4 (1991)

Checked by Author
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50059865
PNG
(4,8,12-trimethyl-(3E,7E)-3,7,11-tridecatrienylhydr...)
Show SMILES CC(CC\C=C(/C)CCC=C(C)C)CC=CP(O)(=O)CP(O)(O)=O
Show InChI InChI=1S/C17H32O5P2/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-23(18,19)14-24(20,21)22/h7-8,10,13,17H,5-6,9,11-12,14H2,1-4H3,(H,18,19)(H2,20,21,22)/b13-7?,16-10+
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1.00E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against microsomal squalene synthase


J Med Chem 34: 1912-4 (1991)

Checked by Author
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029174
PNG
(CHEMBL131973 | N-(1-methylethyl)-3-[(3-prop-2-en-1...)
Show SMILES CC(C)NCCCOc1ccc(cc1CC=C)-c1ccccc1
Show InChI InChI=1S/C21H27NO/c1-4-9-20-16-19(18-10-6-5-7-11-18)12-13-21(20)23-15-8-14-22-17(2)3/h4-7,10-13,16-17,22H,1,8-9,14-15H2,2-3H3
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n/an/a 0.00400n/an/an/an/an/an/a



Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038102
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES C[C@H](Cc1ccccc1)[C@H](OC(C)=O)C(=C)CCC12OC([C@H](OC(=O)OCCCCCCCCCCCOc3ccccc3)[C@H]1O)(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C43H56O16/c1-28(33(56-30(3)44)29(2)27-31-19-13-11-14-20-31)23-24-41-34(45)35(43(59-41,39(50)51)42(53,38(48)49)36(58-41)37(46)47)57-40(52)55-26-18-10-8-6-4-5-7-9-17-25-54-32-21-15-12-16-22-32/h11-16,19-22,29,33-36,45,53H,1,4-10,17-18,23-27H2,2-3H3,(H,46,47)(H,48,49)(H,50,51)/t29-,33-,34-,35-,36?,41?,42?,43?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038093
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CCCCCCCCCCOC(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C36H50O15/c1-5-6-7-8-9-10-11-15-20-47-33(45)49-28-27(38)34(50-29(30(39)40)35(46,31(41)42)36(28,51-34)32(43)44)19-18-22(2)26(48-24(4)37)23(3)21-25-16-13-12-14-17-25/h12-14,16-17,23,26-29,38,46H,2,5-11,15,18-21H2,1,3-4H3,(H,39,40)(H,41,42)(H,43,44)/t23-,26-,27-,28-,29?,34?,35?,36?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029177
PNG
(CHEMBL134337 | Propionic acid 3-allyl-4-(3-isoprop...)
Show SMILES CCC(=O)Oc1ccc(OCCCNC(C)C)c(CC=C)c1
Show InChI InChI=1S/C18H27NO3/c1-5-8-15-13-16(22-18(20)6-2)9-10-17(15)21-12-7-11-19-14(3)4/h5,9-10,13-14,19H,1,6-8,11-12H2,2-4H3
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Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038087
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES C[C@H](Cc1ccccc1)[C@H](OC(C)=O)C(=C)CCC12OC([C@H](OCCCCCCCCCCCOc3ccccc3)[C@H]1O)(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C42H56O14/c1-28(33(54-30(3)43)29(2)27-31-19-13-11-14-20-31)23-24-40-34(44)35(42(56-40,39(49)50)41(51,38(47)48)36(55-40)37(45)46)53-26-18-10-8-6-4-5-7-9-17-25-52-32-21-15-12-16-22-32/h11-16,19-22,29,33-36,44,51H,1,4-10,17-18,23-27H2,2-3H3,(H,45,46)(H,47,48)(H,49,50)/t29-,33-,34-,35-,36?,40?,41?,42?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038138
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES C[C@H](Cc1ccccc1)[C@H](OC(C)=O)C(=C)CCC12OC([C@H](OC(=O)NCCCCCCCCCCCOc3ccccc3)[C@H]1O)(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C43H57NO15/c1-28(33(56-30(3)45)29(2)27-31-19-13-11-14-20-31)23-24-41-34(46)35(43(59-41,39(51)52)42(54,38(49)50)36(58-41)37(47)48)57-40(53)44-25-17-9-7-5-4-6-8-10-18-26-55-32-21-15-12-16-22-32/h11-16,19-22,29,33-36,46,54H,1,4-10,17-18,23-27H2,2-3H3,(H,44,53)(H,47,48)(H,49,50)(H,51,52)/t29-,33-,34-,35-,36?,41?,42?,43?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038092
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CCCCCCCCCCCCCCO[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C39H58O13/c1-5-6-7-8-9-10-11-12-13-14-15-19-24-49-32-31(41)37(51-33(34(42)43)38(48,35(44)45)39(32,52-37)36(46)47)23-22-26(2)30(50-28(4)40)27(3)25-29-20-17-16-18-21-29/h16-18,20-21,27,30-33,41,48H,2,5-15,19,22-25H2,1,3-4H3,(H,42,43)(H,44,45)(H,46,47)/t27-,30-,31-,32-,33?,37?,38?,39?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038089
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CCCCCCCCCCCCO[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C37H54O13/c1-5-6-7-8-9-10-11-12-13-17-22-47-30-29(39)35(49-31(32(40)41)36(46,33(42)43)37(30,50-35)34(44)45)21-20-24(2)28(48-26(4)38)25(3)23-27-18-15-14-16-19-27/h14-16,18-19,25,28-31,39,46H,2,5-13,17,20-23H2,1,3-4H3,(H,40,41)(H,42,43)(H,44,45)/t25-,28-,29-,30-,31?,35?,36?,37?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038120
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES C[C@H](Cc1ccccc1)[C@H](OC(C)=O)C(=C)CCC12OC([C@H](OC(=O)CCCCCCCCCCOc3ccccc3)[C@H]1O)(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C42H54O15/c1-27(33(54-29(3)43)28(2)26-30-18-12-10-13-19-30)23-24-40-34(45)35(42(57-40,39(50)51)41(52,38(48)49)36(56-40)37(46)47)55-32(44)22-16-8-6-4-5-7-9-17-25-53-31-20-14-11-15-21-31/h10-15,18-21,28,33-36,45,52H,1,4-9,16-17,22-26H2,2-3H3,(H,46,47)(H,48,49)(H,50,51)/t28-,33-,34-,35-,36?,40?,41?,42?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038123
PNG
((6R,7R)-4,7-Dihydroxy-1-(5-methyl-6-phenyl-hexyl)-...)
Show SMILES CC(CCCCC12OC([C@H](OC(=O)CC\C=C\C(C)CCCc3ccccc3)[C@H]1O)(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O)Cc1ccccc1
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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038122
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES C[C@H](Cc1ccccc1)[C@H](OC(C)=O)C(=C)CCC12OC([C@H](OCCCCCCCCOc3ccccc3)[C@H]1O)(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C39H50O14/c1-25(30(51-27(3)40)26(2)24-28-16-10-8-11-17-28)20-21-37-31(41)32(39(53-37,36(46)47)38(48,35(44)45)33(52-37)34(42)43)50-23-15-7-5-4-6-14-22-49-29-18-12-9-13-19-29/h8-13,16-19,26,30-33,41,48H,1,4-7,14-15,20-24H2,2-3H3,(H,42,43)(H,44,45)(H,46,47)/t26-,30-,31-,32-,33?,37?,38?,39?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038121
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CCCCCCCCCCCCNC(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C38H55NO14/c1-5-6-7-8-9-10-11-12-13-17-22-39-35(48)51-30-29(41)36(52-31(32(42)43)37(49,33(44)45)38(30,53-36)34(46)47)21-20-24(2)28(50-26(4)40)25(3)23-27-18-15-14-16-19-27/h14-16,18-19,25,28-31,41,49H,2,5-13,17,20-23H2,1,3-4H3,(H,39,48)(H,42,43)(H,44,45)(H,46,47)/t25-,28-,29-,30-,31?,36?,37?,38?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038091
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H48O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-12,19-20,22,26-29,38,45H,4,7,13-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/t19-,20+,22+,26+,27+,28+,29?,33?,34?,35?/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038151
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CCCCCCCCCCCCOC(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C38H54O15/c1-5-6-7-8-9-10-11-12-13-17-22-49-35(47)51-30-29(40)36(52-31(32(41)42)37(48,33(43)44)38(30,53-36)34(45)46)21-20-24(2)28(50-26(4)39)25(3)23-27-18-15-14-16-19-27/h14-16,18-19,25,28-31,40,48H,2,5-13,17,20-23H2,1,3-4H3,(H,41,42)(H,43,44)(H,45,46)/t25-,28-,29-,30-,31?,36?,37?,38?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038090
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CC[C@H](C)C[C@H](C)CCCO[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H50O13/c1-7-20(2)18-21(3)12-11-17-45-28-27(37)33(47-29(30(38)39)34(44,31(40)41)35(28,48-33)32(42)43)16-15-22(4)26(46-24(6)36)23(5)19-25-13-9-8-10-14-25/h8-10,13-14,20-21,23,26-29,37,44H,4,7,11-12,15-19H2,1-3,5-6H3,(H,38,39)(H,40,41)(H,42,43)/t20-,21+,23+,26+,27+,28+,29?,33?,34?,35?/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50029166
PNG
(Acetaldehyde O-[3-allyl-4-(3-isopropylamino-propox...)
Show SMILES C\C=N\OCc1ccc(OCCCNC(C)C)c(CC=C)c1
Show InChI InChI=1S/C18H28N2O2/c1-5-8-17-13-16(14-22-20-6-2)9-10-18(17)21-12-7-11-19-15(3)4/h5-6,9-10,13,15,19H,1,7-8,11-12,14H2,2-4H3/b20-6+
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Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal squalene synthase


J Med Chem 38: 4157-60 (1995)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038125
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C39H56O14/c1-5-6-7-8-9-10-11-12-13-14-18-21-29(41)51-32-31(42)37(52-33(34(43)44)38(49,35(45)46)39(32,53-37)36(47)48)23-22-25(2)30(50-27(4)40)26(3)24-28-19-16-15-17-20-28/h15-17,19-20,26,30-33,42,49H,2,5-14,18,21-24H2,1,3-4H3,(H,43,44)(H,45,46)(H,47,48)/t26-,30-,31-,32-,33?,37?,38?,39?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50292415
PNG
(CHEMBL504845 | Zaragozic Acid B)
Show SMILES C\C=C\CCCC\C=C\CCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(C)C(O)C(C)C\C=C\c3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C39H54O13/c1-4-5-6-7-8-9-10-11-12-13-17-23-29(40)50-32-31(42)37(51-33(34(43)44)38(49,35(45)46)39(32,52-37)36(47)48)25-24-27(3)30(41)26(2)19-18-22-28-20-15-14-16-21-28/h4-5,10-11,14-16,18,20-22,26-27,30-33,41-42,49H,6-9,12-13,17,19,23-25H2,1-3H3,(H,43,44)(H,45,46)(H,47,48)/b5-4+,11-10+,22-18+/t26?,27?,30?,31-,32-,33-,37+,38-,39+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver squalene synthase by liqiud scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038119
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CCCCCCCCCCO[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H50O13/c1-5-6-7-8-9-10-11-15-20-45-28-27(37)33(47-29(30(38)39)34(44,31(40)41)35(28,48-33)32(42)43)19-18-22(2)26(46-24(4)36)23(3)21-25-16-13-12-14-17-25/h12-14,16-17,23,26-29,37,44H,2,5-11,15,18-21H2,1,3-4H3,(H,38,39)(H,40,41)(H,42,43)/t23-,26-,27-,28-,29?,33?,34?,35?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038096
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038103
PNG
((6R,7R)-6-((E)-(4S,6S)-4,6-Dimethyl-oct-2-enoyloxy...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)C[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C33H44O12/c1-6-19(2)16-20(3)12-13-24(34)43-26-25(35)31(15-14-21(4)17-22(5)18-23-10-8-7-9-11-23)44-27(28(36)37)32(42,29(38)39)33(26,45-31)30(40)41/h7-13,19-20,22,25-27,35,42H,4,6,14-18H2,1-3,5H3,(H,36,37)(H,38,39)(H,40,41)/b13-12+/t19-,20+,22-,25+,26+,27?,31?,32?,33?/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038114
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CC[C@H](C)C[C@H](C)CCCOC(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C36H50O15/c1-7-20(2)18-21(3)12-11-17-47-33(45)49-28-27(38)34(50-29(30(39)40)35(46,31(41)42)36(28,51-34)32(43)44)16-15-22(4)26(48-24(6)37)23(5)19-25-13-9-8-10-14-25/h8-10,13-14,20-21,23,26-29,38,46H,4,7,11-12,15-19H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/t20-,21+,23+,26+,27+,28+,29?,34?,35?,36?/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038135
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CCCCCCCCCCCCCCNC(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C40H59NO14/c1-5-6-7-8-9-10-11-12-13-14-15-19-24-41-37(50)53-32-31(43)38(54-33(34(44)45)39(51,35(46)47)40(32,55-38)36(48)49)23-22-26(2)30(52-28(4)42)27(3)25-29-20-17-16-18-21-29/h16-18,20-21,27,30-33,43,51H,2,5-15,19,22-25H2,1,3-4H3,(H,41,50)(H,44,45)(H,46,47)(H,48,49)/t27-,30-,31-,32-,33?,38?,39?,40?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038096
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(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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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against rat squalene synthase


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50442114
PNG
(CHEMBL2441090)
Show SMILES CCc1c(OC)cccc1[C@H]1O[C@H](CC(O)=O)c2nnc(n2-c2ccc(Cl)cc12)C(F)(F)F
Show InChI InChI=1S/C22H19ClF3N3O4/c1-3-12-13(5-4-6-16(12)32-2)19-14-9-11(23)7-8-15(14)29-20(17(33-19)10-18(30)31)27-28-21(29)22(24,25)26/h4-9,17,19H,3,10H2,1-2H3,(H,30,31)/t17-,19-/m1/s1
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TBA

Assay Description
Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038127
PNG
((6R,7R)-1-(4-Acetoxy-5-methyl-6-phenyl-hexyl)-4,7-...)
Show SMILES CC(CCCc1ccccc1)\C=C\CCC(=O)O[C@@H]1[C@@H](O)C2(CCCC(OC(C)=O)C(C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
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?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038128
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES C[C@H](Cc1ccccc1)[C@H](OC(C)=O)C(=C)CCC12OC([C@H](OC(=O)CCCCCCCCCCc3ccccc3)[C@H]1O)(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C42H54O14/c1-27(33(53-29(3)43)28(2)26-31-21-15-11-16-22-31)24-25-40-34(45)35(42(56-40,39(50)51)41(52,38(48)49)36(55-40)37(46)47)54-32(44)23-17-9-7-5-4-6-8-12-18-30-19-13-10-14-20-30/h10-11,13-16,19-22,28,33-36,45,52H,1,4-9,12,17-18,23-26H2,2-3H3,(H,46,47)(H,48,49)(H,50,51)/t28-,33-,34-,35-,36?,40?,41?,42?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(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
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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TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver squalene synthase by liqiud scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038104
PNG
((6R,7R)-6-((E)-(4S,6S)-4,6-Dimethyl-oct-2-enoyloxy...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(=O)CC)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C36H48O14/c1-7-20(3)18-21(4)14-15-26(38)48-29-28(39)34(49-30(31(40)41)35(46,32(42)43)36(29,50-34)33(44)45)17-16-22(5)27(47-25(37)8-2)23(6)19-24-12-10-9-11-13-24/h9-15,20-21,23,27-30,39,46H,5,7-8,16-19H2,1-4,6H3,(H,40,41)(H,42,43)(H,44,45)/b15-14+/t20-,21+,23+,27+,28+,29+,30?,34?,35?,36?/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50051873
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-...)
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](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(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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TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver squalene synthase by liqiud scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene synthetase


(Rattus norvegicus)
BDBM50388376
PNG
(CHEMBL2057637)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3cc(CC(O)=O)nn3)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C26H25ClN4O5/c1-34-23-7-3-5-18(26(23)35-2)25-19-13-16(27)8-9-20(19)31-11-4-6-21(31)22(36-25)10-12-30-15-17(28-29-30)14-24(32)33/h3-9,11,13,15,22,25H,10,12,14H2,1-2H3,(H,32,33)/t22-,25-/m1/s1
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n/an/a 0.510n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Citation and Details
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50038101
PNG
((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C41H60O14/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-31(43)53-34-33(44)39(54-35(36(45)46)40(51,37(47)48)41(34,55-39)38(49)50)25-24-27(2)32(52-29(4)42)28(3)26-30-21-18-17-19-22-30/h17-19,21-22,28,32-35,44,51H,2,5-16,20,23-26H2,1,3-4H3,(H,45,46)(H,47,48)(H,49,50)/t28-,32-,33-,34-,35?,39?,40?,41?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against squalene synthase enzyme in rat liver


J Med Chem 37: 4031-51 (1994)

More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388375
PNG
(CHEMBL2057636)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3cc(nn3)C(O)=O)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C25H23ClN4O5/c1-33-22-7-3-5-16(24(22)34-2)23-17-13-15(26)8-9-19(17)30-11-4-6-20(30)21(35-23)10-12-29-14-18(25(31)32)27-28-29/h3-9,11,13-14,21,23H,10,12H2,1-2H3,(H,31,32)/t21-,23-/m1/s1
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n/an/a 0.590n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Citation and Details
More data for this
Ligand-Target Pair
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