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BDBM50368127 Isoptpo Hyoscine::SCOPOLAMINE

SMILES: CN1[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1

InChI Key: InChIKey=STECJAGHUSJQJN-YXMSTPNBSA-N

Data: 5 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 5 hits for monomerid = 50368127   
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


(Homo sapiens (Human))
BDBM50368127
PNG
(Isoptpo Hyoscine | SCOPOLAMINE)
Show SMILES CN1[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1
Show InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t12-,13+,14+,15+,16+/m1/s1
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PubMed
6.5n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M3 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50368127
PNG
(Isoptpo Hyoscine | SCOPOLAMINE)
Show SMILES CN1[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1
Show InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t12-,13+,14+,15+,16+/m1/s1
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PubMed
7.5n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M1 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50368127
PNG
(Isoptpo Hyoscine | SCOPOLAMINE)
Show SMILES CN1[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1
Show InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t12-,13+,14+,15+,16+/m1/s1
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PubMed
9.5n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M2 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens)
BDBM50368127
PNG
(Isoptpo Hyoscine | SCOPOLAMINE)
Show SMILES CN1[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1
Show InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t12-,13+,14+,15+,16+/m1/s1
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18n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M5 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(HUMAN M3)
BDBM50368127
PNG
(Isoptpo Hyoscine | SCOPOLAMINE)
Show SMILES CN1[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1
Show InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t12-,13+,14+,15+,16+/m1/s1
Reactome pathway
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PC cid
PC sid
UniChem

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Article
PubMed
37n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human M4 muscarinic receptor expressed in CHO-K1 cells


J Med Chem 56: 1693-703 (2013)


Article DOI: 10.1021/jm301774u
BindingDB Entry DOI: 10.7270/Q2765GN2
More data for this
Ligand-Target Pair