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: 1 PDB ID matches this monomer.

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 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	koff s-1	kon M-1s-1	pH	Temp °C
Dehydrosqualene synthase (Staphylococcus aureus)	BDBM50388398 (CHEMBL561057 | SQ-109) Show SMILES CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3 Show InChI InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	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)
					More data for this Ligand-Target Pair				3D Structure (crystal)
Squalene synthetase (Homo sapiens)	BDBM50388398 (CHEMBL561057 | SQ-109) Show SMILES CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3 Show InChI InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	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)
					More data for this Ligand-Target Pair
Dehydrosqualene synthase (Staphylococcus aureus)	BDBM50388398 (CHEMBL561057 | SQ-109) Show SMILES CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3 Show InChI InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	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)
					More data for this Ligand-Target Pair				3D Structure (crystal)
Geranylgeranyl Diphosphate Synthase (GGPPS) (Homo sapiens (human))	BDBM50388398 (CHEMBL561057 | SQ-109) Show SMILES CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3 Show InChI InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	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)
					More data for this Ligand-Target Pair
Squalene synthetase (Homo sapiens)	BDBM50388398 (CHEMBL561057 | SQ-109) Show SMILES CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3 Show InChI InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	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)
					More data for this Ligand-Target Pair