BindingDB PrimarySearch

BDBM50051873 (1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,7-dihydroxy-6-((S)-6-methyl-4-methyl-oct-2-enoyloxy)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid::(1S,3S,4S,5R,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::7-[3,5-dimethyl-(E)-1-heptenylcarbonyloxy]-2,6-dihydroxy-5-[3-(2-methyl-1-methylcarbonyloxy-3-phenylpropyl)-3-butenyl]-4,8-dioxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid::CHEMBL280978::Zaragozic Acids A

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

InChI Key: InChIKey=DFKDOZMCHOGOBR-NCSQYGPNSA-N

Data: 10 IC50

PDB links: 2 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50051873
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Squalene synthetase (Rattus norvegicus)	BDBM50051873 ((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Wellcome Research and Development Curated by ChEMBL					Assay Description In vitro inhibitory activity against Squalene synthase from rats				J Med Chem 39: 1413-22 (1996) Article DOI: 10.1021/jm950893j BindingDB Entry DOI: 10.7270/Q2Z0377G
Glaxo Wellcome Research and Development Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Squalene synthetase (Rattus norvegicus)	BDBM50051873 ((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory concentration against mammalian Squalene synthase				Bioorg Med Chem Lett 4: 2683-2688 (1994) Article DOI: 10.1016/S0960-894X(01)80696-X BindingDB Entry DOI: 10.7270/Q2XS5VBN
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Squalene synthetase (Homo sapiens (Human))	BDBM50051873 ((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Candida albicans squalene synthase(SQS)				Bioorg Med Chem Lett 3: 2605-2610 (1993) Article DOI: 10.1016/S0960-894X(01)80724-1 BindingDB Entry DOI: 10.7270/Q20P0ZZN
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Squalene synthetase (Rattus norvegicus)	BDBM50051873 ((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of rat liver squalene synthase(SQS)				Bioorg Med Chem Lett 3: 2605-2610 (1993) Article DOI: 10.1016/S0960-894X(01)80724-1 BindingDB Entry DOI: 10.7270/Q20P0ZZN
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Protein Farnesyltransferase (PFT)/farnesyltransferase beta subunit (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50051873 ((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
University of Milan Curated by ChEMBL					Assay Description Inhibition of Farnesyltransferase				J Med Chem 45: 1460-5 (2002) BindingDB Entry DOI: 10.7270/Q2RV0PDQ
University of Milan Curated by ChEMBL					More data for this Ligand-Target Pair
Squalene synthetase (Rattus norvegicus)	BDBM50051873 ((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition of rat squalene synthase				Bioorg Med Chem Lett 4: 1931-1936 (1994) Article DOI: 10.1016/S0960-894X(01)80537-0 BindingDB Entry DOI: 10.7270/Q2D50MW5
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Squalene synthetase (Rattus norvegicus)	BDBM50051873 ((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of rat liver squalene synthase by liqiud scintillation counting				J Nat Prod 56: 1923-1929 (1993) Article DOI: 10.1021/np50101a009 BindingDB Entry DOI: 10.7270/Q2M908Q1
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Squalene synthetase (Homo sapiens (Human))	BDBM50051873 ((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity of compound was measured against Candida squalene synthase(SQS) enzyme				Bioorg Med Chem Lett 3: 2541-2546 (1993) Article DOI: 10.1016/S0960-894X(01)80713-7 BindingDB Entry DOI: 10.7270/Q26Q1XQP
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Squalene synthetase (Rattus norvegicus)	BDBM50051873 ((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory activity measured against rat squalene synthase(SQS) enzyme				Bioorg Med Chem Lett 3: 2541-2546 (1993) Article DOI: 10.1016/S0960-894X(01)80713-7 BindingDB Entry DOI: 10.7270/Q26Q1XQP
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Squalene synthetase (Rattus norvegicus)	BDBM50051873 ((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibitory concentration against squalene synthase from male rat liver microsomes				Bioorg Med Chem Lett 4: 661-666 (1994) Article DOI: 10.1016/S0960-894X(01)80175-X BindingDB Entry DOI: 10.7270/Q22B8XZF
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)