BDBM50344972 1-{2-[(4R,6S)-8-Chloro-6-(2,3-dimethoxy-phenyl)-1-isopropyl-4H,6H-2,5-dioxa-3-aza-benzo[e]azulen-4-yl]-acetyl}-piperidine-4-carboxylic acid::CHEMBL1778343

SMILES: COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC3)C(O)=O)c3noc(C(C)C)c3-c3ccc(Cl)cc23)c1OC

InChI Key: InChIKey=HSHHDCPKQVEASM-QDPGVEIFSA-N

Data: 1 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 1 hit for monomerid = 50344972   

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 (Homo sapiens (Human))	BDBM50344972 (1-{2-[(4R,6S)-8-Chloro-6-(2,3-dimethoxy-phenyl)-1-...) Show SMILES COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC3)C(O)=O)c3noc(C(C)C)c3-c3ccc(Cl)cc23)c1OC |r| Show InChI InChI=1S/C30H33ClN2O7/c1-16(2)27-25-19-9-8-18(31)14-21(19)28(20-6-5-7-22(37-3)29(20)38-4)39-23(26(25)32-40-27)15-24(34)33-12-10-17(11-13-33)30(35)36/h5-9,14,16-17,23,28H,10-13,15H2,1-4H3,(H,35,36)/t23-,28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	112	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma AG Curated by ChEMBL					Assay Description Inhibition of recombinant squalene synthase assessed as conversion of trans,trans-[1-3H]farnesyl pyrophosphate to [3H]squalene after 10 mins by liqui...				Bioorg Med Chem Lett 21: 3648-53 (2011) Article DOI: 10.1016/j.bmcl.2011.04.092 BindingDB Entry DOI: 10.7270/Q2WW7J0X
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