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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Muscarinic acetylcholine receptor M1' and Ligand = 'BDBM50538316'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50538316
PNG
(CHEMBL4643273)
Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC1(C)\C(=C/C=C/C=C/C2=[N+](CCCCS(O)(=O)=O)c3ccccc3C2(C)C)N(CCCCCC(=O)NCc2cc(cc(c2)C(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc45)CC3)CC2)C(=O)NCCN2CCC(CC2)N2CCC(CC2)n2c3ccccc3[nH]c2=O)c2ccc(cc12)S([O-])(=O)=O |c:33|
Show InChI InChI=1S/C93H118N14O12S2/c1-92(2)75-25-11-15-29-80(75)104(47-21-22-60-120(114,115)116)84(92)32-7-5-8-33-85-93(3,4)76-64-73(121(117,118)119)35-36-81(76)105(85)46-19-6-9-34-86(108)96-65-68-61-69(88(110)94-43-54-100-50-39-71(40-51-100)103-52-41-72(42-53-103)106-82-30-16-13-27-78(82)98-91(106)113)63-70(62-68)89(111)95-44-55-101-58-56-99(57-59-101)45-20-18-23-67-37-48-102(49-38-67)66-87(109)107-79-28-14-10-24-74(79)90(112)97-77-26-12-17-31-83(77)107/h5,7-8,10-17,24-33,35-36,61-64,67,71-72H,6,9,18-23,34,37-60,65-66H2,1-4H3,(H6-,94,95,96,97,98,108,110,111,112,113,114,115,116,117,118,119)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 2.30n/an/an/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]-NMS from human muscarinic M1 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay

J Med Chem 63: 4133-4154 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02172
BindingDB Entry DOI: 10.7270/Q2R214WT
More data for this
Ligand-Target Pair