Target Information
Target General Information | Top | |||||
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Target ID |
T81850
(Former ID: TTDC00106)
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Target Name |
Squalene synthetase (FDFT1)
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Synonyms |
Squalene synthase; SS; SQS; Farnesyl-diphosphate farnesyltransferase; FPP:FPP farnesyltransferase
Click to Show/Hide
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Gene Name |
FDFT1
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Target Type |
Discontinued target
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[1] | ||||
Disease | [+] 2 Target-related Diseases | + | ||||
1 | Hyper-lipoproteinaemia [ICD-11: 5C80] | |||||
2 | Arterial occlusive disease [ICD-11: BD40] | |||||
Function |
Participates in the isoprenoid biosynthetic pathway, catalyzing a two-step reaction in which two identical molecules of farnesyl pyrophosphate (FPP) are converted into squalene, with the consumption of NADPH.
Click to Show/Hide
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BioChemical Class |
Alkyl aryl transferase
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UniProt ID | ||||||
EC Number |
EC 2.5.1.21
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Sequence |
MEFVKCLGHPEEFYNLVRFRIGGKRKVMPKMDQDSLSSSLKTCYKYLNQTSRSFAAVIQA
LDGEMRNAVCIFYLVLRALDTLEDDMTISVEKKVPLLHNFHSFLYQPDWRFMESKEKDRQ VLEDFPTISLEFRNLAEKYQTVIADICRRMGIGMAEFLDKHVTSEQEWDKYCHYVAGLVG IGLSRLFSASEFEDPLVGEDTERANSMGLFLQKTNIIRDYLEDQQGGREFWPQEVWSRYV KKLGDFAKPENIDLAVQCLNELITNALHHIPDVITYLSRLRNQSVFNFCAIPQVMAIATL AACYNNQQVFKGAVKIRKGQAVTLMMDATNMPAVKAIIYQYMEEIYHRIPDSDPSSSKTR QIISTIRTQNLPNCQLISRSHYSPIYLSFVMLLAALSWQYLTTLSQVTEDYVQTGEH Click to Show/Hide
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3D Structure | Click to Show 3D Structure of This Target | PDB |
Drugs and Modes of Action | Top | |||||
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Discontinued Drug(s) | [+] 5 Discontinued Drugs | + | ||||
1 | Lapaquistat acetate | Drug Info | Discontinued in Phase 3 | Hyperlipidaemia | [2] | |
2 | BMS-187745 | Drug Info | Discontinued in Phase 2 | Hyperlipidaemia | [3] | |
3 | SQ-32709 | Drug Info | Discontinued in Phase 2 | Arteriosclerosis | [4] | |
4 | RPR-101821 | Drug Info | Terminated | Arteriosclerosis | [5] | |
5 | Squalestatin 1 | Drug Info | Terminated | Arteriosclerosis | [6], [7] | |
Mode of Action | [+] 2 Modes of Action | + | ||||
Inhibitor | [+] 71 Inhibitor drugs | + | ||||
1 | Lapaquistat acetate | Drug Info | [1], [8] | |||
2 | BMS-187745 | Drug Info | [9] | |||
3 | A-87049 | Drug Info | [11] | |||
4 | SQ-34919 | Drug Info | [13] | |||
5 | (Z)-3-[2-(9H-fluoren-2-yloxy)ethylidene]-quinuclidine hydrochloride 31 | Drug Info | [16] | |||
6 | 1-allyl-2-[3-(isopropylamino)propoxy]-9H-carbazole | Drug Info | [17] | |||
7 | 1-allyl-2-[3-(isopropylamino)propoxy]-9H-xanthen-9-one | Drug Info | [17] | |||
8 | 2-[4-(2-Thienyl)phenyl]-4-methylmorpholin-2-ol | Drug Info | [18] | |||
9 | 3-[1'-{4'-(Benzyloxy)-phenyl}]-quinuclidine-2-ene | Drug Info | [19] | |||
10 | 3-[7'-(Methoxy)-napht-2'-yl]-quinuclidine-2-ene | Drug Info | [19] | |||
11 | BPH-652 | Drug Info | [20] | |||
12 | BPH-830 | Drug Info | [21] | |||
13 | CP-294838 | Drug Info | [22] | |||
14 | E5700 | Drug Info | [23] | |||
15 | ER-119884 | Drug Info | [23] | |||
16 | J-104118 | Drug Info | [20] | |||
17 | J-104123 | Drug Info | [20] | |||
18 | L-731120 | Drug Info | [20] | |||
19 | L-731128 | Drug Info | [20] | |||
20 | L-735021 | Drug Info | [24] | |||
21 | PMID12238936C3a | Drug Info | [25] | |||
22 | PMID12238936C3f | Drug Info | [25] | |||
23 | PMID17709461C4g | Drug Info | [19] | |||
24 | PMID18754614C10 | Drug Info | [18] | |||
25 | PMID18754614C17 | Drug Info | [18] | |||
26 | PMID18754614C18 | Drug Info | [18] | |||
27 | PMID18754614C19 | Drug Info | [18] | |||
28 | PMID18754614C4 | Drug Info | [18] | |||
29 | PMID18754614C7 | Drug Info | [18] | |||
30 | PMID18754614C8 | Drug Info | [18] | |||
31 | PMID18754614C9 | Drug Info | [18] | |||
32 | PMID19191557C14 | Drug Info | [9] | |||
33 | PMID19191557C19 | Drug Info | [9] | |||
34 | PMID19191557C21 | Drug Info | [9] | |||
35 | PMID19191557C3 | Drug Info | [9] | |||
36 | PMID19191557C32 | Drug Info | [9] | |||
37 | PMID19191557C35 | Drug Info | [9] | |||
38 | PMID19191557C8 | Drug Info | [9] | |||
39 | PMID19456099C13 | Drug Info | [21] | |||
40 | PMID19456099C15 | Drug Info | [21] | |||
41 | PMID20299227C12 | Drug Info | [26] | |||
42 | PMID20299227C20 | Drug Info | [26] | |||
43 | PMID22464687C15a | Drug Info | [27] | |||
44 | PMID7473541C11 | Drug Info | [28] | |||
45 | PMID7473541C19 | Drug Info | [28] | |||
46 | PMID7473541C20 | Drug Info | [28] | |||
47 | PMID7473541C21 | Drug Info | [28] | |||
48 | PMID7629799C2d | Drug Info | [29] | |||
49 | PMID7629799C2e | Drug Info | [29] | |||
50 | PMID7629799C6 | Drug Info | [9] | |||
51 | PMID7650673C4q | Drug Info | [30] | |||
52 | PMID7966163C3f | Drug Info | [24] | |||
53 | PMID7966163C4e | Drug Info | [24] | |||
54 | PMID7966163C6c | Drug Info | [24] | |||
55 | PMID7966163C6d | Drug Info | [24] | |||
56 | PMID7966163C6g | Drug Info | [24] | |||
57 | PMID8496919C7 | Drug Info | [31] | |||
58 | PMID8576905C4 | Drug Info | [32] | |||
59 | PMID8709131C15 | Drug Info | [33] | |||
60 | PMID8709131C17 | Drug Info | [33] | |||
61 | PMID8709131C23 | Drug Info | [33] | |||
62 | PMID8709131C2a (+) | Drug Info | [33] | |||
63 | PMID8709131C4 | Drug Info | [33] | |||
64 | PMID9216829C5j | Drug Info | [11] | |||
65 | PMID9216829C5m | Drug Info | [11] | |||
66 | PMID9871507C14 | Drug Info | [34] | |||
67 | YM-75440 | Drug Info | [17] | |||
68 | ZARAGOZIC ACID B | Drug Info | [15] | |||
69 | Zaragozic Acid C | Drug Info | [15] | |||
70 | Zaragozic Acid D | Drug Info | [15] | |||
71 | Zaragozic Acid D2 | Drug Info | [15] | |||
Modulator | [+] 3 Modulator drugs | + | ||||
1 | SQ-32709 | Drug Info | [10] | |||
2 | RPR-101821 | Drug Info | [12] | |||
3 | Squalestatin 1 | Drug Info | [14], [15] |
Cell-based Target Expression Variations | Top | |||||
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Cell-based Target Expression Variations |
Drug Binding Sites of Target | Top | |||||
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Ligand Name: ER-119884 | Ligand Info | |||||
Structure Description | The complex structure of HsSQS wtih ligand, ER119884 | PDB:3WCM | ||||
Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | Yes | [35] |
PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFYLV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FALPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVL315 IVTLMMDATN330 MPAVKAIIYQ340 YMEEIYHRIP 350 DSNPSSSKTR360 QIISTIRTQ
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PHE54
3.839
ILE58
3.753
VAL69
3.711
PHE72
4.138
TYR73
3.286
LEU76
3.364
ARG77
3.233
ASP80
3.033
VAL175
4.272
ALA176
3.540
VAL179
3.555
GLY180
3.465
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Ligand Name: Squalestatin 1 | Ligand Info | |||||
Structure Description | Crystal structure of the human squalene synthase in complex with zaragozic acid A | PDB:3VJC | ||||
Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [36] |
PDB Sequence |
LSSSLKTCYK
45 YLNQTSRSFA55 AVIQALDGEM65 RNAVCIFYLV75 LRALDTLEDD85 MTISVEKKVP 95 LLHNFHSFLY105 QPDWRFMESK115 EKDRQVLEDF125 PTISLEFRNL135 AEKYQTVIAD 145 ICRRMGIGMA155 EFLDKHVTSE165 QEWDKYCHYV175 AGLVGIGLSR185 LFSASEFEDP 195 LVGEDTERAN205 SMGLFLQKTN215 IIRDYLEDQQ225 GGREFWPQEV235 WSRYVKKLGD 245 FAKPENIDLA255 VQCLNELITN265 ALHHIPDVIT275 YLSRLRNQSV285 FNFCAIPQVM 295 AIATLAACYN305 NQQVFKGAVK315 IRKGQAVTLM325 MDATNMPAVK335 AIIYQYMEEI 345 YHRIPDSDPS355 SSKTRQIIST365 IRTQ
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THR50
2.760
SER51
2.590
ARG52
2.770
SER53
2.859
PHE54
3.330
ILE58
3.925
VAL69
4.000
PHE72
4.314
TYR73
2.683
LEU76
4.038
ARG77
2.832
ASP80
3.521
LYS117
3.096
ASP118
4.533
MET150
3.712
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Click to View More Binding Site Information of This Target with Different Ligands |
Different Human System Profiles of Target | Top |
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Human Similarity Proteins
of target is determined by comparing the sequence similarity of all human proteins with the target based on BLAST. The similarity proteins for a target are defined as the proteins with E-value < 0.005 and outside the protein families of the target.
A target that has fewer human similarity proteins outside its family is commonly regarded to possess a greater capacity to avoid undesired interactions and thus increase the possibility of finding successful drugs
(Brief Bioinform, 21: 649-662, 2020).
Human Tissue Distribution
of target is determined from a proteomics study that quantified more than 12,000 genes across 32 normal human tissues. Tissue Specificity (TS) score was used to define the enrichment of target across tissues.
The distribution of targets among different tissues or organs need to be taken into consideration when assessing the target druggability, as it is generally accepted that the wider the target distribution, the greater the concern over potential adverse effects
(Nat Rev Drug Discov, 20: 64-81, 2021).
Human Pathway Affiliation
of target is determined by the life-essential pathways provided on KEGG database. The target-affiliated pathways were defined based on the following two criteria (a) the pathways of the studied target should be life-essential for both healthy individuals and patients, and (b) the studied target should occupy an upstream position in the pathways and therefore had the ability to regulate biological function.
Targets involved in a fewer pathways have greater likelihood to be successfully developed, while those associated with more human pathways increase the chance of undesirable interferences with other human processes
(Pharmacol Rev, 58: 259-279, 2006).
Biological Network Descriptors
of target is determined based on a human protein-protein interactions (PPI) network consisting of 9,309 proteins and 52,713 PPIs, which were with a high confidence score of ≥ 0.95 collected from STRING database.
The network properties of targets based on protein-protein interactions (PPIs) have been widely adopted for the assessment of target’s druggability. Proteins with high node degree tend to have a high impact on network function through multiple interactions, while proteins with high betweenness centrality are regarded to be central for communication in interaction networks and regulate the flow of signaling information
(Front Pharmacol, 9, 1245, 2018;
Curr Opin Struct Biol. 44:134-142, 2017).
Human Similarity Proteins
Human Tissue Distribution
Human Pathway Affiliation
Biological Network Descriptors
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There is no similarity protein (E value < 0.005) for this target
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Note:
If a protein has TS (tissue specficity) scores at least in one tissue >= 2.5, this protein is called tissue-enriched (including tissue-enriched-but-not-specific and tissue-specific). In the plots, the vertical lines are at thresholds 2.5 and 4.
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KEGG Pathway | Pathway ID | Affiliated Target | Pathway Map |
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Steroid biosynthesis | hsa00100 | Affiliated Target |
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Class: Metabolism => Lipid metabolism | Pathway Hierarchy |
Degree | 13 | Degree centrality | 1.40E-03 | Betweenness centrality | 8.31E-05 |
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Closeness centrality | 1.98E-01 | Radiality | 1.34E+01 | Clustering coefficient | 5.77E-01 |
Neighborhood connectivity | 1.45E+01 | Topological coefficient | 2.41E-01 | Eccentricity | 11 |
Download | Click to Download the Full PPI Network of This Target | ||||
Chemical Structure based Activity Landscape of Target | Top |
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Drug Property Profile of Target | Top | |
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(1) Molecular Weight (mw) based Drug Clustering | (2) Octanol/Water Partition Coefficient (xlogp) based Drug Clustering | |
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(3) Hydrogen Bond Donor Count (hbonddonor) based Drug Clustering | (4) Hydrogen Bond Acceptor Count (hbondacc) based Drug Clustering | |
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(5) Rotatable Bond Count (rotbonds) based Drug Clustering | (6) Topological Polar Surface Area (polararea) based Drug Clustering | |
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"RO5" indicates the cutoff set by lipinski's rule of five; "D123AB" colored in GREEN denotes the no violation of any cutoff in lipinski's rule of five; "D123AB" colored in PURPLE refers to the violation of only one cutoff in lipinski's rule of five; "D123AB" colored in BLACK represents the violation of more than one cutoffs in lipinski's rule of five |
Target Poor or Non Binders | Top | |||||
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Target Poor or Non Binders |
Target Profiles in Patients | Top | |||||
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Target Expression Profile (TEP) |
Target Affiliated Biological Pathways | Top | |||||
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BioCyc | [+] 5 BioCyc Pathways | + | ||||
1 | Cholesterol biosynthesis II (via 24,25-dihydrolanosterol) | |||||
2 | Cholesterol biosynthesis III (via desmosterol) | |||||
3 | Cholesterol biosynthesis I | |||||
4 | Superpathway of cholesterol biosynthesis | |||||
5 | Epoxysqualene biosynthesis | |||||
KEGG Pathway | [+] 3 KEGG Pathways | + | ||||
1 | Steroid biosynthesis | |||||
2 | Metabolic pathways | |||||
3 | Biosynthesis of antibiotics | |||||
Panther Pathway | [+] 1 Panther Pathways | + | ||||
1 | Cholesterol biosynthesis | |||||
Pathwhiz Pathway | [+] 1 Pathwhiz Pathways | + | ||||
1 | Steroid Biosynthesis | |||||
Reactome | [+] 3 Reactome Pathways | + | ||||
1 | Cholesterol biosynthesis | |||||
2 | PPARA activates gene expression | |||||
3 | Activation of gene expression by SREBF (SREBP) | |||||
WikiPathways | [+] 6 WikiPathways | + | ||||
1 | Statin Pathway | |||||
2 | Regulation of Lipid Metabolism by Peroxisome proliferator-activated receptor alpha (PPARalpha) | |||||
3 | Activation of Gene Expression by SREBP (SREBF) | |||||
4 | SREBP signalling | |||||
5 | Cholesterol Biosynthesis | |||||
6 | Cholesterol biosynthesis |
Target-Related Models and Studies | Top | |||||
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Target Validation |
References | Top | |||||
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REF 1 | Lapaquistat acetate, a squalene synthase inhibitor, changes macrophage/lipid-rich coronary plaques of hypercholesterolaemic rabbits into fibrous le... Br J Pharmacol. 2008 Jul;154(5):949-57. | |||||
REF 2 | ClinicalTrials.gov (NCT00532558) Efficacy of Lapaquistat Acetate on Blood Cholesterol Levels in Treating Subjects With Hypercholesterolemia. U.S. National Institutes of Health. | |||||
REF 3 | Potential role of nonstatin cholesterol lowering agents. IUBMB Life. 2011 Nov;63(11):964-71. | |||||
REF 4 | Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005302) | |||||
REF 5 | Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800006470) | |||||
REF 6 | URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3057). | |||||
REF 7 | Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002681) | |||||
REF 8 | Protective effects of a squalene synthase inhibitor, lapaquistat acetate (TAK-475), on statin-induced myotoxicity in guinea pigs. Toxicol Appl Pharmacol. 2007 Aug 15;223(1):39-45. | |||||
REF 9 | Phosphonosulfonates are potent, selective inhibitors of dehydrosqualene synthase and staphyloxanthin biosynthesis in Staphylococcus aureus. J Med Chem. 2009 Feb 26;52(4):976-88. | |||||
REF 10 | Clinical pharmacokinetics and pharmacodynamics of a new squalene synthase inhibitor, BMS-188494, in healthy volunteers. J Clin Pharmacol. 1998 Dec;38(12):1116-21. | |||||
REF 11 | (1 alpha, 2 beta, 3 beta, 4 alpha)-1,2-bis[N-propyl-N-(4-phenoxybenzyl) amino]carbonyl]cyclobutane-3,4-dicarboxylic acid (A-87049): a novel potent ... J Med Chem. 1997 Jul 4;40(14):2123-5. | |||||
REF 12 | RPR 101821, a new potent cholesterol-lowering agent: inhibition of squalene synthase and 7-dehydrocholesterol reductase. Naunyn Schmiedebergs Arch Pharmacol. 1996 Jan;353(2):233-40. | |||||
REF 13 | Inhibition of farnesyl protein transferase by new farnesyl phosphonate derivatives of phenylalanine, Bioorg. Med. Chem. Lett. 6(12):1291-1296 (1996). | |||||
REF 14 | Squalestatin 1, a potent inhibitor of squalene synthase, which lowers serum cholesterol in vivo. J Biol Chem. 1992 Jun 15;267(17):11705-8. | |||||
REF 15 | Zaragozic acids D and D2: potent inhibitors of squalene synthase and of Ras farnesyl-protein transferase. J Nat Prod. 1993 Nov;56(11):1923-9. | |||||
REF 16 | Syntheses and biological evaluation of novel quinuclidine derivatives as squalene synthase inhibitors. Bioorg Med Chem. 2003 May 29;11(11):2403-14. | |||||
REF 17 | Synthesis and biological evaluation of novel propylamine derivatives as orally active squalene synthase inhibitors. Bioorg Med Chem. 2004 Nov 15;12(22):5899-908. | |||||
REF 18 | Lipid-lowering (hetero)aromatic tetrahydro-1,4-oxazine derivatives with antioxidant and squalene synthase inhibitory activity. J Med Chem. 2008 Sep 25;51(18):5861-5. | |||||
REF 19 | Quinuclidine derivatives as potential antiparasitics. Antimicrob Agents Chemother. 2007 Nov;51(11):4049-61. | |||||
REF 20 | URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 645). | |||||
REF 21 | Inhibition of staphyloxanthin virulence factor biosynthesis in Staphylococcus aureus: in vitro, in vivo, and crystallographic results. J Med Chem. 2009 Jul 9;52(13):3869-80. | |||||
REF 22 | Truncation of human squalene synthase yields active, crystallizable protein. Arch Biochem Biophys. 1998 Feb 15;350(2):283-90. | |||||
REF 23 | Kinetic characterization of squalene synthase from Trypanosoma cruzi: selective inhibition by quinuclidine derivatives. Antimicrob Agents Chemother. 2007 Jun;51(6):2123-9. | |||||
REF 24 | Structure-activity relationships of C1 and C6 side chains of zaragozic acid A derivatives. J Med Chem. 1994 Nov 11;37(23):4031-51. | |||||
REF 25 | Synthesis of novel 4,1-benzoxazepine derivatives as squalene synthase inhibitors and their inhibition of cholesterol synthesis. J Med Chem. 2002 Sep 26;45(20):4571-80. | |||||
REF 26 | Synthesis and preliminary pharmacological characterisation of a new class of nitrogen-containing bisphosphonates (N-BPs). Bioorg Med Chem. 2010 Apr 1;18(7):2428-38. | |||||
REF 27 | Discovery of novel tricyclic compounds as squalene synthase inhibitors. Bioorg Med Chem. 2012 May 1;20(9):3072-93. | |||||
REF 28 | Phenoxypropylamines: a new series of squalene synthase inhibitors. J Med Chem. 1995 Oct 13;38(21):4157-60. | |||||
REF 29 | 1,1-Bisphosphonate squalene synthase inhibitors: interplay between the isoprenoid subunit and the diphosphate surrogate. J Med Chem. 1995 Jul 7;38(14):2596-605. | |||||
REF 30 | (Aryloxy)methylsilane derivatives as new cholesterol biosynthesis inhibitors: synthesis and hypocholesterolemic activity of a new class of squalene epoxidase inhibitors. J Med Chem. 1995 Aug 18;38(17):3207-16. | |||||
REF 31 | N-(arylalkyl)farnesylamines: new potent squalene synthetase inhibitors. J Med Chem. 1993 May 14;36(10):1501-4. | |||||
REF 32 | Alpha-Phosphonosulfonic acids: potent and selective inhibitors of squalene synthase. J Med Chem. 1996 Feb 2;39(3):657-60. | |||||
REF 33 | Synthesis and activity of a novel series of 3-biarylquinuclidine squalene synthase inhibitors. J Med Chem. 1996 Jul 19;39(15):2971-9. | |||||
REF 34 | Cyclopentanedi- and tricarboxylic acids as squalene synthase inhibitors: syntheses and evaluation. Bioorg Med Chem Lett. 1998 Apr 21;8(8):891-6. | |||||
REF 35 | Squalene synthase as a target for Chagas disease therapeutics. PLoS Pathog. 2014 May 1;10(5):e1004114. | |||||
REF 36 | Binding modes of zaragozic acid A to human squalene synthase and staphylococcal dehydrosqualene synthase. J Biol Chem. 2012 May 25;287(22):18750-7. |
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