BDBM50352281 CHEMBL1822303

SMILES: O=C(NCC1(CCCCCC1)N1CCOCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1

InChI Key: InChIKey=GHKXFKRCWJPUHM-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 = 50352281   

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))	BDBM50352281 (CHEMBL1822303) Show SMILES O=C(NCC1(CCCCCC1)N1CCOCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1 Show InChI InChI=1S/C29H38N6O3/c36-28(30-21-29(13-5-1-2-6-14-29)35-17-19-37-20-18-35)34-15-11-23(12-16-34)27-32-26(33-38-27)25-10-9-22-7-3-4-8-24(22)31-25/h3-4,7-10,23H,1-2,5-6,11-21H2,(H,30,36)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	480	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))	BDBM50352281 (CHEMBL1822303) Show SMILES O=C(NCC1(CCCCCC1)N1CCOCC1)N1CCC(CC1)c1nc(no1)-c1ccc2ccccc2n1 Show InChI InChI=1S/C29H38N6O3/c36-28(30-21-29(13-5-1-2-6-14-29)35-17-19-37-20-18-35)34-15-11-23(12-16-34)27-32-26(33-38-27)25-10-9-22-7-3-4-8-24(22)31-25/h3-4,7-10,23H,1-2,5-6,11-21H2,(H,30,36)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	240	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