BDBM50013769 (S)-1-(3-cyclopropylmethyl-11,15-dimethoxy-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::CHEMBL3038198

SMILES: [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51CC([C@H](C)N=C=S)[C@]2(OC)C=C1)ccc3OC

InChI Key: InChIKey=CBPASLHMRDUOQC-OQICXIPYSA-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 = 50013769   

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)	BDBM50013769 ((S)-1-(3-cyclopropylmethyl-11,15-dimethoxy-13-oxa-...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51CC([C@H](C)N=C=S)[C@]2(OC)C=C1)ccc3OC |wU:16.16,1.0,wD:17.34,25.30,20.24,7.7,c:33,THB:10:9:17:4.5.6,(.21,-4.85,;2.03,-4.43,;1.27,-2.94,;2.03,-1.4,;3.37,-2.15,;4.7,-1.4,;6.03,-2.17,;6.02,-3.71,;6.01,-5.25,;7.35,-4.49,;8.66,-5.25,;10.16,-4.85,;11.64,-5.25,;10.92,-3.51,;7.1,-2.59,;4.44,-2.59,;3.36,-3.69,;4.67,-4.46,;4.67,-6,;3.32,-6.75,;3.31,-8.28,;4.85,-8.28,;1.97,-9.04,;.63,-9.8,;-.72,-10.57,;1.99,-5.96,;.66,-6.7,;-.67,-5.93,;3.3,-5.81,;3.31,-4.44,;4.7,.16,;3.36,.93,;2.03,.16,;.68,.93,;.68,2.47,)| Show InChI InChI=1S/C27H32N2O3S/c1-16(28-15-33)19-13-25-8-9-27(19,31-3)24-26(25)10-11-29(14-17-4-5-17)21(25)12-18-6-7-20(30-2)23(32-24)22(18)26/h6-9,16-17,19,21,24H,4-5,10-14H2,1-3H3/t16-,19?,21+,24+,25+,26-,27+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	171	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