BDBM50116638 7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-1-oxo-6,7,8,8a-tetrahydro-1H,4aH-4,5-dioxa-1lambda*4*-thia-naphthalene-2-carboxylic acid ethyl ester::CHEMBL308176

SMILES: CCOC(=O)C1=C(C)OC2=C(C(OCc3ccccc3)C(OCc3ccccc3)C(COCc3ccccc3)O2)S1=O

InChI Key: InChIKey=MFBAQBPPNPWKMS-UHFFFAOYSA-N

Data: 1 KI

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 1 hit for monomerid = 50116638   

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
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50116638 (7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-1-oxo...) Show SMILES CCOC(=O)C1=C(C)OC2=C(C(OCc3ccccc3)C(OCc3ccccc3)C(COCc3ccccc3)O2)S1=O |c:5,t:9,(9.85,-11.46,;11.34,-11.86,;12.44,-10.79,;12.04,-9.29,;10.55,-8.9,;13.14,-8.22,;14,-8.38,;14.44,-9.85,;15.1,-7.31,;14.7,-5.82,;13.52,-5.4,;11.81,-6,;10.27,-6,;8.73,-6,;7.38,-6.77,;6.05,-5.98,;4.71,-6.75,;4.71,-8.29,;6.04,-9.06,;7.37,-8.29,;11.04,-4.67,;9.54,-4.25,;9.15,-2.76,;7.66,-2.36,;7.28,-.87,;5.79,-.47,;4.67,-1.57,;5.09,-3.06,;6.58,-3.46,;12.3,-5.09,;12.3,-3.55,;13.63,-2.76,;13.61,-1.22,;14.94,-.45,;16.29,-1.22,;17.62,-.45,;17.6,1.09,;16.26,1.86,;14.93,1.09,;13.94,-4.46,;12.74,-6.73,;11.41,-7.5,)| Show InChI InChI=1S/C33H35O8S/c1-3-37-32(34)30-23(2)40-33-31(42(30)35)29(39-21-26-17-11-6-12-18-26)28(38-20-25-15-9-5-10-16-25)27(41-33)22-36-19-24-13-7-4-8-14-24/h4-18,27-29,35H,3,19-22H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' di Firenze Curated by ChEMBL					Assay Description Displacement of [125I]-NKA from human Tachykinin receptor 2 expressed in CHO cells				Bioorg Med Chem Lett 12: 2263-6 (2002) BindingDB Entry DOI: 10.7270/Q20864NT
					More data for this Ligand-Target Pair