BDBM50281078 (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 3-methyl ester::(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-6-((S)-4,6-dimethyl-oct-2-enoyloxy)-4,7-dihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid 3-methyl ester::CHEMBL57066

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)OC)C(O)=O

InChI Key: InChIKey=DRLUHPJSBQSQET-NIDUXFIOSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50281078   

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
Squalene synthetase (Rattus norvegicus)	BDBM50281078 ((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)OC)C(O)=O |TLB:40:39:34:12.13,47:39:34:12.13,THB:43:41:34:12.13,11:12:34:39.41.42| Show InChI InChI=1S/C36H48O14/c1-8-20(2)18-21(3)14-15-26(38)48-29-28(39)34(49-30(31(40)46-7)35(45,32(41)42)36(29,50-34)33(43)44)17-16-22(4)27(47-24(6)37)23(5)19-25-12-10-9-11-13-25/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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	7	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
					More data for this Ligand-Target Pair
Squalene synthetase (Rattus norvegicus)	BDBM50281078 ((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)OC)C(O)=O |TLB:40:39:34:12.13,47:39:34:12.13,THB:43:41:34:12.13,11:12:34:39.41.42| Show InChI InChI=1S/C36H48O14/c1-8-20(2)18-21(3)14-15-26(38)48-29-28(39)34(49-30(31(40)46-7)35(45,32(41)42)36(29,50-34)33(43)44)17-16-22(4)27(47-24(6)37)23(5)19-25-12-10-9-11-13-25/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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	7	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
					More data for this Ligand-Target Pair