BDBM50344970 2-[(4R,6S)-8-Chloro-6-(2,3-dimethoxy-phenyl)-1-isopropyl-4H,6H-2,5-dioxa-3-aza-benzo[e]azulen-4-yl]-1-((R)-3-hydroxy-pyrrolidin-1-yl)-ethanone::CHEMBL1778341

SMILES: COc1cccc([C@H]2O[C@H](CC(=O)N3CC[C@@H](O)C3)c3noc(C(C)C)c3-c3ccc(Cl)cc23)c1OC

InChI Key: InChIKey=YFAKJQUXFPONEV-UKPISFLSSA-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 = 50344970   

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))	BDBM50344970 (2-[(4R,6S)-8-Chloro-6-(2,3-dimethoxy-phenyl)-1-iso...) Show SMILES COc1cccc([C@H]2O[C@H](CC(=O)N3CC[C@@H](O)C3)c3noc(C(C)C)c3-c3ccc(Cl)cc23)c1OC |r| Show InChI InChI=1S/C28H31ClN2O6/c1-15(2)26-24-18-9-8-16(29)12-20(18)27(19-6-5-7-21(34-3)28(19)35-4)36-22(25(24)30-37-26)13-23(33)31-11-10-17(32)14-31/h5-9,12,15,17,22,27,32H,10-11,13-14H2,1-4H3/t17-,22-,27-/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	162	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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