BDBM50352278 CHEMBL1822451

SMILES: COC1CCN(CC1)C1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1

InChI Key: InChIKey=ZBYPSMMCBRHJDJ-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 = 50352278   

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))	BDBM50352278 (CHEMBL1822451) Show SMILES COC1CCN(CC1)C1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1 Show InChI InChI=1S/C29H38N6O3/c1-37-23-12-18-35(19-13-23)29(14-4-5-15-29)20-30-28(36)34-16-10-22(11-17-34)27-32-26(33-38-27)25-9-8-21-6-2-3-7-24(21)31-25/h2-3,6-9,22-23H,4-5,10-20H2,1H3,(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	530	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))	BDBM50352278 (CHEMBL1822451) Show SMILES COC1CCN(CC1)C1(CNC(=O)N2CCC(CC2)c2nc(no2)-c2ccc3ccccc3n2)CCCC1 Show InChI InChI=1S/C29H38N6O3/c1-37-23-12-18-35(19-13-23)29(14-4-5-15-29)20-30-28(36)34-16-10-22(11-17-34)27-32-26(33-38-27)25-9-8-21-6-2-3-7-24(21)31-25/h2-3,6-9,22-23H,4-5,10-20H2,1H3,(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	210	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