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BDBM50453073 CHEMBL4204282

SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCC(=O)NCCc1ccc(O)c(c1)[C@H](CCN(C(C)C)C(C)C)c1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC

InChI Key: InChIKey=VBUCJWKTCJXQHN-CDVGLAMWSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50453073   
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


(RAT)		BDBM50453073
PNG
(CHEMBL4204282)
Show SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCC(=O)NCCc1ccc(O)c(c1)[C@H](CCN(C(C)C)C(C)C)c1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC |r|
Show InChI InChI=1S/C85H152N3O18P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-47-84(92)103-72-78(106-85(93)48-42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)73-105-107(94,95)104-70-69-102-68-67-101-66-65-100-64-63-99-62-61-98-60-59-97-58-57-96-56-54-87-83(91)46-40-36-39-45-82(90)86-53-51-76-49-50-81(89)80(71-76)79(77-43-37-35-38-44-77)52-55-88(74(3)4)75(5)6/h35,37-38,43-44,49-50,71,74-75,78-79,89H,7-34,36,39-42,45-48,51-70,72-73H2,1-6H3,(H,86,90)(H,87,91)(H,94,95)/t78-,79-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.10n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from muscarinic receptor in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting method

J Med Chem 61: 4020-4029 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00041
BindingDB Entry DOI: 10.7270/Q29Z97H3
More data for this
Ligand-Target Pair