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BDBM50388398 CHEMBL561057::SQ-109

SMILES: CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3

InChI Key: InChIKey=JFIBVDBTCDTBRH-REZTVBANSA-N

Data: 2 KI 3 IC50

PDB links: 2 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50388398
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
Dehydrosqualene synthase (Staphylococcus aureus)	BDBM50388398 (CHEMBL561057 \| SQ-109) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem	PDB Article PubMed	360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Urbana-Champaign Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus ATCC 27659 dehydrosqualene synthase expressed in Escherichia coli BL21(DE3) after 30 mins by spectrophotometric a...				J Med Chem 55: 4367-72 (2012) Article DOI: 10.1021/jm300208p BindingDB Entry DOI: 10.7270/Q2Z320QH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Squalene synthetase (Homo sapiens (Human))	BDBM50388398 (CHEMBL561057 \| SQ-109) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem	Article PubMed	740	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Urbana-Champaign Curated by ChEMBL					Assay Description Inhibition of human squalene synthase				J Med Chem 55: 4367-72 (2012) Article DOI: 10.1021/jm300208p BindingDB Entry DOI: 10.7270/Q2Z320QH
					More data for this Ligand-Target Pair
Dehydrosqualene synthase (Staphylococcus aureus)	BDBM50388398 (CHEMBL561057 \| SQ-109) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Urbana-Champaign Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus CrtM				J Med Chem 57: 3126-39 (2014) Article DOI: 10.1021/jm500131s BindingDB Entry DOI: 10.7270/Q27P90ZN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Geranylgeranyl Diphosphate Synthase (GGPPS) (Homo sapiens (Human))	BDBM50388398 (CHEMBL561057 \| SQ-109) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Urbana-Champaign Curated by ChEMBL					Assay Description Inhibition of human geranylgeranyl diphosphate synthase				J Med Chem 57: 3126-39 (2014) Article DOI: 10.1021/jm500131s BindingDB Entry DOI: 10.7270/Q27P90ZN
					More data for this Ligand-Target Pair
Squalene synthetase (Homo sapiens (Human))	BDBM50388398 (CHEMBL561057 \| SQ-109) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Urbana-Champaign Curated by ChEMBL					Assay Description Inhibition of human SQS				J Med Chem 57: 3126-39 (2014) Article DOI: 10.1021/jm500131s BindingDB Entry DOI: 10.7270/Q27P90ZN
					More data for this Ligand-Target Pair