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SMILES: [Br-].OC(C(=O)OC1C[N+]2(CCCc3cccc(I)c3)CCC1CC2)(c1ccccc1)c1ccccc1

InChI Key: InChIKey=KHWRHAZQJIWWPD-UHFFFAOYSA-M

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50522831   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))		BDBM50522831
PNG
(CHEMBL4541647)
Show SMILES [Br-].OC(C(=O)OC1C[N+]2(CCCc3cccc(I)c3)CCC1CC2)(c1ccccc1)c1ccccc1 |(39.05,-4.19,;28.41,-5.99,;29.75,-6.76,;31.09,-7.53,;31.09,-9.07,;32.42,-6.76,;33.76,-7.52,;35.09,-6.74,;36.41,-7.52,;37.74,-6.75,;39.08,-7.53,;40.41,-6.76,;41.74,-7.53,;43.07,-6.76,;44.4,-7.53,;44.4,-9.08,;43.07,-9.84,;43.06,-11.38,;41.74,-9.07,;36.41,-9.06,;35.09,-9.82,;33.76,-9.06,;35.25,-8.86,;34.9,-7.81,;29.75,-5.22,;31.08,-4.45,;31.08,-2.91,;29.74,-2.15,;28.4,-2.93,;28.41,-4.46,;28.42,-7.54,;27.09,-6.76,;25.76,-7.54,;25.76,-9.08,;27.11,-9.84,;28.43,-9.07,)|
Show InChI InChI=1S/C30H33INO3.BrH/c31-27-15-7-9-23(21-27)10-8-18-32-19-16-24(17-20-32)28(22-32)35-29(33)30(34,25-11-3-1-4-12-25)26-13-5-2-6-14-26;/h1-7,9,11-15,21,24,28,34H,8,10,16-20,22H2;1H/q+1;/p-1
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PC cid
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Article
PubMed
 3.80n/an/an/an/an/an/an/an/a



National Institute of Advanced Industrial Science and Technology (AIST)

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method

Bioorg Med Chem 27: 3339-3346 (2019)


Article DOI: 10.1016/j.bmc.2019.06.016
BindingDB Entry DOI: 10.7270/Q2DR2ZXC
More data for this
Ligand-Target Pair