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Compile Data Set for Download or QSAR

Found 314 hits with Last Name = 'valant' and Initial = 'c'   
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))
BDBM50241132
PNG
(3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9...)
Show SMILES C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:9:8:4.5.6:1,9:10:4.5.6:1,THB:11:5:1:8.10|
Show InChI InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
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0.0955n/an/an/an/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells after 22 hrs by liquid scinti...


J Med Chem 55: 2125-43 (2012)


Article DOI: 10.1021/jm201348t
BindingDB Entry DOI: 10.7270/Q2XW4KZ2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50241132
PNG
(3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9...)
Show SMILES C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |r,TLB:9:8:4.5.6:1,9:10:4.5.6:1,THB:11:5:1:8.10|
Show InChI InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Competitive inhibition of EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells after 4 hrs by FRET assay in pre...


J Med Chem 55: 2125-43 (2012)


Article DOI: 10.1021/jm201348t
BindingDB Entry DOI: 10.7270/Q2XW4KZ2
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50246607
PNG
(CHEMBL4083241)
PDB

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1.60n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50448377
PNG
(CHEMBL3121473)
Show SMILES C[N+](C)(C)CC#CCOC1=NOCC1 |t:9|
Show InChI InChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1
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4.90n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50246733
PNG
(CHEMBL4100938)
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23n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


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


(Homo sapiens (Human))
BDBM50246733
PNG
(CHEMBL4100938)
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41n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50379818
PNG
(CHEMBL2011563)
Show SMILES C1CCc2c(C1)cccc2C1CC[NH2+]CC1
Show InChI InChI=1S/C15H21N/c1-2-6-14-12(4-1)5-3-7-15(14)13-8-10-16-11-9-13/h3,5,7,13,16H,1-2,4,6,8-11H2/p+1
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43n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes using 11 concentration of ligand after 90 mins by scintillation ...


Bioorg Med Chem Lett 22: 2560-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.122
BindingDB Entry DOI: 10.7270/Q2JD4XSQ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50379818
PNG
(CHEMBL2011563)
Show SMILES C1CCc2c(C1)cccc2C1CC[NH2+]CC1
Show InChI InChI=1S/C15H21N/c1-2-6-14-12(4-1)5-3-7-15(14)13-8-10-16-11-9-13/h3,5,7,13,16H,1-2,4,6,8-11H2/p+1
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55n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 2560-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.122
BindingDB Entry DOI: 10.7270/Q2JD4XSQ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50379817
PNG
(CHEMBL2011562)
Show SMILES C1CC(CC[NH2+]1)c1cccc2ccccc12
Show InChI InChI=1S/C15H17N/c1-2-6-14-12(4-1)5-3-7-15(14)13-8-10-16-11-9-13/h1-7,13,16H,8-11H2/p+1
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60n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 2560-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.122
BindingDB Entry DOI: 10.7270/Q2JD4XSQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50122054
PNG
(8-Chloro-11-piperazin-1-yl-5H-dibenzo[b,e][1,4]dia...)
Show SMILES Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CCNCC1 |c:13|
Show InChI InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
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60.3n/an/an/an/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells after 22 hrs by liquid scinti...


J Med Chem 55: 2125-43 (2012)


Article DOI: 10.1021/jm201348t
BindingDB Entry DOI: 10.7270/Q2XW4KZ2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50246627
PNG
(CHEMBL4065555)
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63n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50379817
PNG
(CHEMBL2011562)
Show SMILES C1CC(CC[NH2+]1)c1cccc2ccccc12
Show InChI InChI=1S/C15H17N/c1-2-6-14-12(4-1)5-3-7-15(14)13-8-10-16-11-9-13/h1-7,13,16H,8-11H2/p+1
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72n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes using 11 concentration of ligand after 90 mins by scintillation ...


Bioorg Med Chem Lett 22: 2560-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.122
BindingDB Entry DOI: 10.7270/Q2JD4XSQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50246627
PNG
(CHEMBL4065555)
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140n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50246733
PNG
(CHEMBL4100938)
PDB

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140n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50246652
PNG
(CHEMBL4102555)
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170n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50246675
PNG
(CHEMBL4099673)
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200n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


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


(Homo sapiens (Human))
BDBM50246652
PNG
(CHEMBL4102555)
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210n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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214n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 2560-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.122
BindingDB Entry DOI: 10.7270/Q2JD4XSQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50246627
PNG
(CHEMBL4065555)
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230n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50379822
PNG
(CHEMBL2011567)
Show SMILES Clc1cccc(c1)C1=CCNCC1 |t:8|
Show InChI InChI=1S/C11H12ClN/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-4,8,13H,5-7H2
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280n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 2560-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.122
BindingDB Entry DOI: 10.7270/Q2JD4XSQ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM31023
PNG
(3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole | CHE...)
Show SMILES C1CC(=CCN1)c1c[nH]c2ccccc12 |c:2|
Show InChI InChI=1S/C13H14N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-5,9,14-15H,6-8H2
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296n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 2560-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.122
BindingDB Entry DOI: 10.7270/Q2JD4XSQ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50379821
PNG
(CHEMBL2011565)
Show SMILES FC(F)(F)c1cccc(c1)C1=CCNCC1 |t:11|
Show InChI InChI=1S/C12H12F3N/c13-12(14,15)11-3-1-2-10(8-11)9-4-6-16-7-5-9/h1-4,8,16H,5-7H2
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298n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 2560-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.122
BindingDB Entry DOI: 10.7270/Q2JD4XSQ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50379822
PNG
(CHEMBL2011567)
Show SMILES Clc1cccc(c1)C1=CCNCC1 |t:8|
Show InChI InChI=1S/C11H12ClN/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-4,8,13H,5-7H2
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318n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes using 11 concentration of ligand after 90 mins by scintillation ...


Bioorg Med Chem Lett 22: 2560-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.122
BindingDB Entry DOI: 10.7270/Q2JD4XSQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50246712
PNG
(CHEMBL4081662)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
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
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330n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50448377
PNG
(CHEMBL3121473)
Show SMILES C[N+](C)(C)CC#CCOC1=NOCC1 |t:9|
Show InChI InChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1
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350n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50379821
PNG
(CHEMBL2011565)
Show SMILES FC(F)(F)c1cccc(c1)C1=CCNCC1 |t:11|
Show InChI InChI=1S/C12H12F3N/c13-12(14,15)11-3-1-2-10(8-11)9-4-6-16-7-5-9/h1-4,8,16H,5-7H2
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365n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes using 11 concentration of ligand after 90 mins by scintillation ...


Bioorg Med Chem Lett 22: 2560-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.122
BindingDB Entry DOI: 10.7270/Q2JD4XSQ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50379819
PNG
(CHEMBL2011564)
Show SMILES C1CC(CCN1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C13H16N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-4,9-10,14-15H,5-8H2
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366n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 2560-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.122
BindingDB Entry DOI: 10.7270/Q2JD4XSQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50246628
PNG
(CHEMBL4093215)
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380n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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380n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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380n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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390n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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445n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes using 11 concentration of ligand after 90 mins by scintillation ...


Bioorg Med Chem Lett 22: 2560-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.122
BindingDB Entry DOI: 10.7270/Q2JD4XSQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50448377
PNG
(CHEMBL3121473)
Show SMILES C[N+](C)(C)CC#CCOC1=NOCC1 |t:9|
Show InChI InChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1
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550n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50379819
PNG
(CHEMBL2011564)
Show SMILES C1CC(CCN1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C13H16N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-4,9-10,14-15H,5-8H2
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612n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes using 11 concentration of ligand after 90 mins by scintillation ...


Bioorg Med Chem Lett 22: 2560-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.122
BindingDB Entry DOI: 10.7270/Q2JD4XSQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50246712
PNG
(CHEMBL4081662)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
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
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620n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50246712
PNG
(CHEMBL4081662)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
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
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630n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM31023
PNG
(3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole | CHE...)
Show SMILES C1CC(=CCN1)c1c[nH]c2ccccc12 |c:2|
Show InChI InChI=1S/C13H14N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-5,9,14-15H,6-8H2
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632n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes using 11 concentration of ligand after 90 mins by scintillation ...


Bioorg Med Chem Lett 22: 2560-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.122
BindingDB Entry DOI: 10.7270/Q2JD4XSQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50246628
PNG
(CHEMBL4093215)
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690n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50246629
PNG
(CHEMBL4073256)
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740n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


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


(Homo sapiens (Human))
BDBM50246629
PNG
(CHEMBL4073256)
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780n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50246628
PNG
(CHEMBL4093215)
PDB

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790n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50379811
PNG
(CHEMBL2011554)
Show SMILES FC(F)(F)c1ccccc1C1CCNCC1
Show InChI InChI=1S/C12H14F3N/c13-12(14,15)11-4-2-1-3-10(11)9-5-7-16-8-6-9/h1-4,9,16H,5-8H2
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826n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 2560-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.122
BindingDB Entry DOI: 10.7270/Q2JD4XSQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50246727
PNG
(CHEMBL4075227)
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830n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50326219
PNG
(4-(4-butylpiperidin-1-yl)-1-o-tolylbutan-1-one | C...)
Show SMILES CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1
Show InChI InChI=1S/C20H31NO/c1-3-4-9-18-12-15-21(16-13-18)14-7-11-20(22)19-10-6-5-8-17(19)2/h5-6,8,10,18H,3-4,7,9,11-16H2,1-2H3
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891n/an/an/an/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Competitive inhibition of EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells after 4 hrs by FRET assay in pre...


J Med Chem 55: 2125-43 (2012)


Article DOI: 10.1021/jm201348t
BindingDB Entry DOI: 10.7270/Q2XW4KZ2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50246718
PNG
(CHEMBL4085150)
PDB

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930n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50379800
PNG
(CHEMBL2011556)
Show SMILES Clc1cccc(c1)C1CC[NH2+]CC1
Show InChI InChI=1S/C11H14ClN/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-3,8-9,13H,4-7H2/p+1
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931n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting


Bioorg Med Chem Lett 22: 2560-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.122
BindingDB Entry DOI: 10.7270/Q2JD4XSQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(Homo sapiens (Human))
BDBM50246640
PNG
(CHEMBL4064668)
PDB

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980n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01113
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50401040
PNG
(CHEMBL2206333)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC3CCN(CCCC(=O)c4ccccc4C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |(39.75,-15.81,;41.08,-16.58,;42.41,-15.81,;42.41,-14.27,;41.08,-13.5,;43.75,-16.58,;43.74,-18.13,;45.08,-18.9,;46.42,-18.13,;47.76,-18.9,;47.76,-20.44,;46.43,-21.2,;46.44,-22.74,;47.77,-23.51,;49.11,-22.73,;49.1,-21.19,;50.42,-20.41,;51.77,-21.17,;49.65,-19.07,;51.19,-19.07,;47.77,-25.04,;47.37,-26.53,;46.28,-25.44,;49.1,-25.81,;49.1,-27.35,;47.76,-28.12,;46.43,-27.35,;45.1,-28.12,;43.76,-27.35,;42.43,-28.12,;41.11,-27.34,;39.77,-28.1,;39.77,-29.65,;38.43,-30.41,;37.1,-29.63,;35.76,-30.4,;34.43,-29.62,;34.44,-28.08,;33.09,-30.38,;33.09,-31.92,;31.76,-32.68,;30.42,-31.91,;30.43,-30.36,;31.77,-29.6,;31.78,-28.06,;41.1,-30.42,;42.44,-29.66,;49.1,-18.12,;50.44,-18.9,;51.79,-18.12,;51.79,-16.56,;50.44,-15.78,;49.1,-16.56,;47.75,-15.79,;46.41,-16.58,;45.08,-15.81,;53.12,-15.79,;53.12,-14.25,;54.46,-13.48,;54.46,-16.56,;55.79,-15.79,)|
Show InChI InChI=1S/C48H62N4O7S2/c1-6-51(7-2)37-20-23-41-45(32-37)59-46-33-38(52(8-3)9-4)21-24-42(46)48(41)43-25-22-39(34-47(43)61(56,57)58)60(54,55)49-28-14-10-11-17-36-26-30-50(31-27-36)29-15-19-44(53)40-18-13-12-16-35(40)5/h12-13,16,18,20-25,32-34,36,49H,6-11,14-15,17,19,26-31H2,1-5H3
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1.00E+3n/an/an/an/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells after 22 hrs by liquid scinti...


J Med Chem 55: 2125-43 (2012)


Article DOI: 10.1021/jm201348t
BindingDB Entry DOI: 10.7270/Q2XW4KZ2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50246718
PNG
(CHEMBL4085150)
UniProtKB/SwissProt

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1.00E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL




J Med Chem 60: 9239-9250 (2017)


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