BDBM50013766 (S)-1-(11,15-dimethoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11,18-tetraen-16-yl)ethyl isothiocyanate::CHEMBL3038195

SMILES: [H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@]51CC([C@H](C)N=C=S)[C@]2(OC)C=C1)ccc3OC

InChI Key: InChIKey=XVYDBKXHAQVZDF-MBOWOLJHSA-N

Data: 1 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 1 hit for monomerid = 50013766   

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
Mu-type opioid receptor (CALF)	BDBM50013766 ((S)-1-(11,15-dimethoxy-3-methyl-13-oxa-3-azahexacy...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@]51CC([C@H](C)N=C=S)[C@]2(OC)C=C1)ccc3OC |wU:13.12,1.0,wD:14.30,22.26,17.20,7.7,c:29,THB:10:9:14:4.5.6,(2.25,-4.63,;3.75,-4.29,;2.99,-2.78,;3.75,-1.25,;5.08,-2.01,;6.41,-1.25,;7.75,-2.02,;7.75,-3.56,;8.52,-4.9,;9.07,-4.33,;10.4,-5.11,;8.82,-2.43,;6.17,-2.43,;5.08,-3.54,;6.41,-4.33,;6.39,-5.85,;5.03,-6.6,;5.03,-8.14,;6.57,-8.14,;3.68,-8.91,;2.34,-9.66,;1.01,-10.43,;3.72,-5.82,;2.37,-6.57,;1.05,-5.78,;5.03,-5.67,;5.03,-4.3,;6.41,.3,;5.08,1.08,;3.75,.3,;2.41,1.08,;2.41,2.62,)| Show InChI InChI=1S/C24H28N2O3S/c1-14(25-13-30)16-12-22-7-8-24(16,28-4)21-23(22)9-10-26(2)18(22)11-15-5-6-17(27-3)20(29-21)19(15)23/h5-8,14,16,18,21H,9-12H2,1-4H3/t14-,16?,18+,21+,22+,23-,24+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	323	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington Curated by ChEMBL					Assay Description Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane				J Med Chem 33: 2286-96 (1990) BindingDB Entry DOI: 10.7270/Q2K074WV
					More data for this Ligand-Target Pair