Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Muscarinic acetylcholine receptor M1' and Ligand = 'BDBM50449644'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Muscarinic acetylcholine receptor M1 (RAT)	BDBM50449644 (CHEMBL2371594) Show SMILES [H][C@]1([#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)[C@@]([H])([#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6]1=O)[#6@@H](-[#6])-[#6]-[#6])-[#6](=O)-[#7]-1-[#6]-[#6@@H](-[#6]-c2ccccc-12)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#8])[#6@@H](-[#6])-[#6]-[#6] Show InChI InChI=1S/C72H112N24O20S2/c1-6-36(3)55-66(112)90-47(28-54(101)102)63(109)87-44(20-14-24-81-71(76)77)62(108)95-56(37(4)7-2)67(113)93-50(68(114)96-31-41(27-40-18-11-12-22-51(40)96)58(104)88-45(69(115)116)21-15-25-82-72(78)79)35-118-117-34-49(92-64(110)48(33-98)91-59(105)42(73)32-97)65(111)85-38(5)57(103)89-46(26-39-16-9-8-10-17-39)60(106)84-29-52(99)83-30-53(100)86-43(61(107)94-55)19-13-23-80-70(74)75/h8-12,16-18,22,36-38,41-50,55-56,97-98H,6-7,13-15,19-21,23-35,73H2,1-5H3,(H,83,99)(H,84,106)(H,85,111)(H,86,100)(H,87,109)(H,88,104)(H,89,103)(H,90,112)(H,91,105)(H,92,110)(H,93,113)(H,94,107)(H,95,108)(H,101,102)(H,115,116)(H4,74,75,80)(H4,76,77,81)(H4,78,79,82)/t36-,37-,38-,41+,42-,43+,44-,45+,46+,47+,48-,49-,50-,55-,56-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity				Bioorg Med Chem Lett 2: 815-820 (1992) Article DOI: 10.1016/S0960-894X(00)80537-5 BindingDB Entry DOI: 10.7270/Q23X8734
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (RAT)	BDBM50449644 (CHEMBL2371594) Show SMILES [H][C@]1([#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)[C@@]([H])([#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6]1=O)[#6@@H](-[#6])-[#6]-[#6])-[#6](=O)-[#7]-1-[#6]-[#6@@H](-[#6]-c2ccccc-12)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#8])[#6@@H](-[#6])-[#6]-[#6] Show InChI InChI=1S/C72H112N24O20S2/c1-6-36(3)55-66(112)90-47(28-54(101)102)63(109)87-44(20-14-24-81-71(76)77)62(108)95-56(37(4)7-2)67(113)93-50(68(114)96-31-41(27-40-18-11-12-22-51(40)96)58(104)88-45(69(115)116)21-15-25-82-72(78)79)35-118-117-34-49(92-64(110)48(33-98)91-59(105)42(73)32-97)65(111)85-38(5)57(103)89-46(26-39-16-9-8-10-17-39)60(106)84-29-52(99)83-30-53(100)86-43(61(107)94-55)19-13-23-80-70(74)75/h8-12,16-18,22,36-38,41-50,55-56,97-98H,6-7,13-15,19-21,23-35,73H2,1-5H3,(H,83,99)(H,84,106)(H,85,111)(H,86,100)(H,87,109)(H,88,104)(H,89,103)(H,90,112)(H,91,105)(H,92,110)(H,93,113)(H,94,107)(H,95,108)(H,101,102)(H,115,116)(H4,74,75,80)(H4,76,77,81)(H4,78,79,82)/t36-,37-,38-,41+,42-,43+,44-,45+,46+,47+,48-,49-,50-,55-,56-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	960	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity				Bioorg Med Chem Lett 2: 815-820 (1992) Article DOI: 10.1016/S0960-894X(00)80537-5 BindingDB Entry DOI: 10.7270/Q23X8734
					More data for this Ligand-Target Pair