BDBM50352280 CHEMBL1822297

SMILES: O=C(NCC1(CCCC1)C(=O)N1CCCCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1

InChI Key: InChIKey=VOMUDECPLXAVHE-UHFFFAOYSA-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 = 50352280   

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
G-protein- coupled-like receptor Smoothened (Smo) (Homo sapiens (Human))	BDBM50352280 (CHEMBL1822297) Show SMILES O=C(NCC1(CCCC1)C(=O)N1CCCCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1 Show InChI InChI=1S/C29H36N6O3/c36-27(34-16-6-1-7-17-34)29(14-4-5-15-29)20-30-28(37)35-18-12-22(13-19-35)26-32-25(33-38-26)24-11-10-21-8-2-3-9-23(21)31-24/h2-3,8-11,22H,1,4-7,12-20H2,(H,30,37)	PDB KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 20% normal human seru...				Bioorg Med Chem Lett 21: 5283-8 (2011) Article DOI: 10.1016/j.bmcl.2011.07.030 BindingDB Entry DOI: 10.7270/Q24F1R35
					More data for this Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo) (Homo sapiens (Human))	BDBM50352280 (CHEMBL1822297) Show SMILES O=C(NCC1(CCCC1)C(=O)N1CCCCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1 Show InChI InChI=1S/C29H36N6O3/c36-27(34-16-6-1-7-17-34)29(14-4-5-15-29)20-30-28(37)35-18-12-22(13-19-35)26-32-25(33-38-26)24-11-10-21-8-2-3-9-23(21)31-24/h2-3,8-11,22H,1,4-7,12-20H2,(H,30,37)	PDB KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to 6 hrs by Flow Cytometry analysis in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 5283-8 (2011) Article DOI: 10.1016/j.bmcl.2011.07.030 BindingDB Entry DOI: 10.7270/Q24F1R35
					More data for this Ligand-Target Pair