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BDBM50246712 CHEMBL4081662

SMILES: [I-].COc1cccc(CCC[N+](C)(C)C)c1

InChI Key: InChIKey=MJBJJQRZFRTMTL-JUFRRQOSSA-N

Data: 3 KI

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 3 hits for monomerid = 50246712   
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 M1


(Homo sapiens (Human))
BDBM50246712
PNG
(CHEMBL4081662)
Show SMILES [I-].COc1cccc(CCC[N+](C)(C)C)c1
Show InChI InChI=1S/C163H247N45O41/c1-80(2)60-107(185-123(216)74-177-135(222)88(17)181-142(229)108(61-81(3)4)191-140(227)104(50-36-56-173-162(169)248)187-145(232)112(66-96-71-171-79-180-96)195-158(245)133(91(20)212)205-156(243)130(86(13)14)201-148(235)111(183-92(21)213)65-95-70-175-100-46-30-28-44-97(95)100)143(230)192-109(62-82(5)6)144(231)198-117(78-210)150(237)188-105(51-37-57-174-163(170)249)141(228)197-116(77-209)137(224)178-72-122(215)176-73-124(217)199-128(84(9)10)155(242)202-129(85(11)12)154(241)189-103(49-33-35-55-172-161(167)168)138(225)186-102(48-32-34-54-164)139(226)194-113(68-121(165)214)146(233)193-110(64-94-42-26-23-27-43-94)147(234)203-131(87(15)16)160(247)207-59-38-52-118(207)151(238)204-132(90(19)211)157(244)196-114(69-126(219)220)149(236)200-127(83(7)8)153(240)179-75-125(218)206-58-39-53-119(206)159(246)208-76-115-99(98-45-29-31-47-101(98)184-115)67-120(208)152(239)182-89(18)136(223)190-106(134(166)221)63-93-40-24-22-25-41-93/h22-31,40-47,70-71,79-91,102-114,116-120,127-133,175,184,209-212H,32-39,48-69,72-78,164H2,1-21H3,(H2,165,214)(H2,166,221)(H,171,180)(H,176,215)(H,177,222)(H,178,224)(H,179,240)(H,181,229)(H,182,239)(H,183,213)(H,185,216)(H,186,225)(H,187,232)(H,188,237)(H,189,241)(H,190,223)(H,191,227)(H,192,230)(H,193,233)(H,194,226)(H,195,245)(H,196,244)(H,197,228)(H,198,231)(H,199,217)(H,200,236)(H,201,235)(H,202,242)(H,203,234)(H,204,238)(H,205,243)(H,219,220)(H4,167,168,172)(H3,169,173,248)(H3,170,174,249)/t88-,89-,90+,91+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,116-,117-,118-,119-,120?,127-,128-,129-,130-,131-,132-,133-/m0/s1
UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
330n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liqu...


J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
BindingDB Entry DOI: 10.7270/Q2445PW2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50246712
PNG
(CHEMBL4081662)
Show SMILES [I-].COc1cccc(CCC[N+](C)(C)C)c1
Show InChI InChI=1S/C163H247N45O41/c1-80(2)60-107(185-123(216)74-177-135(222)88(17)181-142(229)108(61-81(3)4)191-140(227)104(50-36-56-173-162(169)248)187-145(232)112(66-96-71-171-79-180-96)195-158(245)133(91(20)212)205-156(243)130(86(13)14)201-148(235)111(183-92(21)213)65-95-70-175-100-46-30-28-44-97(95)100)143(230)192-109(62-82(5)6)144(231)198-117(78-210)150(237)188-105(51-37-57-174-163(170)249)141(228)197-116(77-209)137(224)178-72-122(215)176-73-124(217)199-128(84(9)10)155(242)202-129(85(11)12)154(241)189-103(49-33-35-55-172-161(167)168)138(225)186-102(48-32-34-54-164)139(226)194-113(68-121(165)214)146(233)193-110(64-94-42-26-23-27-43-94)147(234)203-131(87(15)16)160(247)207-59-38-52-118(207)151(238)204-132(90(19)211)157(244)196-114(69-126(219)220)149(236)200-127(83(7)8)153(240)179-75-125(218)206-58-39-53-119(206)159(246)208-76-115-99(98-45-29-31-47-101(98)184-115)67-120(208)152(239)182-89(18)136(223)190-106(134(166)221)63-93-40-24-22-25-41-93/h22-31,40-47,70-71,79-91,102-114,116-120,127-133,175,184,209-212H,32-39,48-69,72-78,164H2,1-21H3,(H2,165,214)(H2,166,221)(H,171,180)(H,176,215)(H,177,222)(H,178,224)(H,179,240)(H,181,229)(H,182,239)(H,183,213)(H,185,216)(H,186,225)(H,187,232)(H,188,237)(H,189,241)(H,190,223)(H,191,227)(H,192,230)(H,193,233)(H,194,226)(H,195,245)(H,196,244)(H,197,228)(H,198,231)(H,199,217)(H,200,236)(H,201,235)(H,202,242)(H,203,234)(H,204,238)(H,205,243)(H,219,220)(H4,167,168,172)(H3,169,173,248)(H3,170,174,249)/t88-,89-,90+,91+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,116-,117-,118-,119-,120?,127-,128-,129-,130-,131-,132-,133-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
620n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M3 receptor expressed in HEK293T cell membranes after 1 hr by liqu...


J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
BindingDB Entry DOI: 10.7270/Q2445PW2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50246712
PNG
(CHEMBL4081662)
Show SMILES [I-].COc1cccc(CCC[N+](C)(C)C)c1
Show InChI InChI=1S/C163H247N45O41/c1-80(2)60-107(185-123(216)74-177-135(222)88(17)181-142(229)108(61-81(3)4)191-140(227)104(50-36-56-173-162(169)248)187-145(232)112(66-96-71-171-79-180-96)195-158(245)133(91(20)212)205-156(243)130(86(13)14)201-148(235)111(183-92(21)213)65-95-70-175-100-46-30-28-44-97(95)100)143(230)192-109(62-82(5)6)144(231)198-117(78-210)150(237)188-105(51-37-57-174-163(170)249)141(228)197-116(77-209)137(224)178-72-122(215)176-73-124(217)199-128(84(9)10)155(242)202-129(85(11)12)154(241)189-103(49-33-35-55-172-161(167)168)138(225)186-102(48-32-34-54-164)139(226)194-113(68-121(165)214)146(233)193-110(64-94-42-26-23-27-43-94)147(234)203-131(87(15)16)160(247)207-59-38-52-118(207)151(238)204-132(90(19)211)157(244)196-114(69-126(219)220)149(236)200-127(83(7)8)153(240)179-75-125(218)206-58-39-53-119(206)159(246)208-76-115-99(98-45-29-31-47-101(98)184-115)67-120(208)152(239)182-89(18)136(223)190-106(134(166)221)63-93-40-24-22-25-41-93/h22-31,40-47,70-71,79-91,102-114,116-120,127-133,175,184,209-212H,32-39,48-69,72-78,164H2,1-21H3,(H2,165,214)(H2,166,221)(H,171,180)(H,176,215)(H,177,222)(H,178,224)(H,179,240)(H,181,229)(H,182,239)(H,183,213)(H,185,216)(H,186,225)(H,187,232)(H,188,237)(H,189,241)(H,190,223)(H,191,227)(H,192,230)(H,193,233)(H,194,226)(H,195,245)(H,196,244)(H,197,228)(H,198,231)(H,199,217)(H,200,236)(H,201,235)(H,202,242)(H,203,234)(H,204,238)(H,205,243)(H,219,220)(H4,167,168,172)(H3,169,173,248)(H3,170,174,249)/t88-,89-,90+,91+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,116-,117-,118-,119-,120?,127-,128-,129-,130-,131-,132-,133-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
630n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liqu...


J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
BindingDB Entry DOI: 10.7270/Q2445PW2
More data for this
Ligand-Target Pair