BDBM50038096 (6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-6-((E)-(4S,6S)-4,6-dimethyl-oct-2-enoyloxy)-4,7-dihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid::(R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-6-((E)-(4S,6S)-4,6-dimethyl-oct-2-enoyloxy)-4,7-dihydrxxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid::7-[3,5-dimethyl-(E,3S,5S)-1-heptenylcarbonyloxy]-2,6-dihydroxy-5-{3-[2-methyl-1-methylcarbonyloxy-3-phenyl-(1S,2R)-propyl]-3-butenyl}-(6R,7R)-4,8-dioxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid::CHEMBL40991::L-694599
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
InChI Key: InChIKey=DFKDOZMCHOGOBR-NNXRNCACSA-N
Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
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Squalene synthetase (Rattus norvegicus) | BDBM50038096 ((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article | 78 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Competitive inhibitory activity of the compound was evaluated against squalene synthase in rat liver. | Bioorg Med Chem Lett 5: 1643-1646 (1995) Article DOI: 10.1016/0960-894X(95)00283-Y BindingDB Entry DOI: 10.7270/Q2DB81T0 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Squalene synthetase (Rattus norvegicus) | BDBM50038096 ((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article | 78 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibitory activity against squalene synthase in rat liver squalene synthase (RLSS) enzyme assay | Bioorg Med Chem Lett 4: 1591-1594 (1994) Article DOI: 10.1016/S0960-894X(01)80572-2 BindingDB Entry DOI: 10.7270/Q2TB16T4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Squalene synthetase (Rattus norvegicus) | BDBM50038096 ((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article | 78 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Compound was tested for inhibition of squalene synthase in rat liver. | Bioorg Med Chem Lett 3: 2029-2034 (1993) Article DOI: 10.1016/S0960-894X(01)81008-8 BindingDB Entry DOI: 10.7270/Q22J6BSG | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Squalene synthetase (Homo sapiens (Human)) | BDBM50038096 ((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article | n/a | n/a | 0.240 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibitory activity against HepG2 Squalene Synthase (SQS) | Bioorg Med Chem Lett 5: 1989-1994 (1995) Article DOI: 10.1016/0960-894X(95)00339-U BindingDB Entry DOI: 10.7270/Q2B56K6F | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Squalene synthetase (Rattus norvegicus) | BDBM50038096 ((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article | n/a | n/a | 0.290 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description In vitro inhibitory activity against rat squalene synthase | Bioorg Med Chem Lett 5: 2403-2408 (1995) Article DOI: 10.1016/0960-894X(95)00419-T BindingDB Entry DOI: 10.7270/Q2NK3F0W | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Squalene synthetase (Rattus norvegicus) | BDBM50038096 ((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories Curated by ChEMBL | Assay Description Compound was tested for inhibition of squalene synthase from rat liver microsomes using [3H]-Farnesyl pyrophosphate (FPP) as substrate | Bioorg Med Chem Lett 8: 891-6 (1999) BindingDB Entry DOI: 10.7270/Q2MG7NPH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Squalene synthetase (Rattus norvegicus) | BDBM50038096 ((6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 0.230 | n/a | n/a | n/a | n/a | n/a | n/a |
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) BindingDB Entry DOI: 10.7270/Q2PC31F0 | |||||||||||
More data for this Ligand-Target Pair |