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BDBM50452855 Isoptpo Hyoscine::SCOPOLAMINE::Scopolamine

SMILES: [H][C@@]12O[C@@]1([H])[C@]1([H])C[C@@H](C[C@@]2([H])N1C)OC(=O)[C@H](CO)c1ccccc1

InChI Key: InChIKey=STECJAGHUSJQJN-ODICJLLRSA-N

Data: 3 KI  8 IC50  3 Kd

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 14 hits for monomerid = 50452855   
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


(Bos taurus)
BDBM50452855
PNG
(Isoptpo Hyoscine | SCOPOLAMINE | Scopolamine)
Show SMILES CN1[C@H]2C[C@@H](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/t11-,12-,13-,14+,15+,16+/m1/s1
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0.410n/an/an/an/an/an/an/an/a



Groningen University Hospital

Curated by ChEMBL


Assay Description
Binding affinity towards Muscarinic acetylcholine receptor M1 was determined in calf brain membrane


J Med Chem 40: 117-24 (1997)

More data for this
Ligand-Target Pair
Muscarinic receptor M1 and M2


(RAT)
BDBM50452855
PNG
(Isoptpo Hyoscine | SCOPOLAMINE | Scopolamine)
Show SMILES CN1[C@H]2C[C@@H](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/t11-,12-,13-,14+,15+,16+/m1/s1
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0.530n/an/an/an/an/an/an/an/a



Groningen University Hospital

Curated by ChEMBL


Assay Description
Binding affinity towards rat Muscarinic acetylcholine receptor M1 was determined


J Med Chem 40: 117-24 (1997)

More data for this
Ligand-Target Pair
Muscarinic receptor M2 and M3


(RAT)
BDBM50452855
PNG
(Isoptpo Hyoscine | SCOPOLAMINE | Scopolamine)
Show SMILES CN1[C@H]2C[C@@H](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/t11-,12-,13-,14+,15+,16+/m1/s1
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4.60n/an/an/an/an/an/an/an/a



Groningen University Hospital

Curated by ChEMBL


Assay Description
Binding affinity towards rat Muscarinic acetylcholine receptor M2 was determined


J Med Chem 40: 117-24 (1997)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50452855
PNG
(Isoptpo Hyoscine | SCOPOLAMINE | Scopolamine)
Show SMILES CN1[C@H]2C[C@@H](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/t11-,12-,13-,14+,15+,16+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Hoechst-Roussel Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]quinuclidinyl benzilate (QNB) binding from rat forebrain membranes in the presence of Zn


J Med Chem 39: 570-81 (1996)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (M1)


(Homo sapiens (Human))
BDBM50452855
PNG
(Isoptpo Hyoscine | SCOPOLAMINE | Scopolamine)
Show SMILES CN1[C@H]2C[C@@H](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/t11-,12-,13-,14+,15+,16+/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by BRET based beta-arrestin ...


J Med Chem 57: 9065-77 (2014)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(HUMAN M3)
BDBM50452855
PNG
(Isoptpo Hyoscine | SCOPOLAMINE | Scopolamine)
Show SMILES CN1[C@H]2C[C@@H](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/t11-,12-,13-,14+,15+,16+/m1/s1
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n/an/a 3.80n/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by BRET based Gq protein eng...


J Med Chem 57: 9065-77 (2014)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(HUMAN M3)
BDBM50452855
PNG
(Isoptpo Hyoscine | SCOPOLAMINE | Scopolamine)
Show SMILES CN1[C@H]2C[C@@H](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/t11-,12-,13-,14+,15+,16+/m1/s1
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n/an/a 3.80n/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by BRET based Gq protein act...


J Med Chem 57: 9065-77 (2014)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2 and M4


(HUMAN M3)
BDBM50452855
PNG
(Isoptpo Hyoscine | SCOPOLAMINE | Scopolamine)
Show SMILES CN1[C@H]2C[C@@H](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/t11-,12-,13-,14+,15+,16+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by beta-arrestin engagement ...


J Med Chem 57: 9065-77 (2014)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (M1)


(Homo sapiens (Human))
BDBM50452855
PNG
(Isoptpo Hyoscine | SCOPOLAMINE | Scopolamine)
Show SMILES CN1[C@H]2C[C@@H](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/t11-,12-,13-,14+,15+,16+/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by BRET based Gq protein eng...


J Med Chem 57: 9065-77 (2014)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(RAT)
BDBM50452855
PNG
(Isoptpo Hyoscine | SCOPOLAMINE | Scopolamine)
Show SMILES CN1[C@H]2C[C@@H](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/t11-,12-,13-,14+,15+,16+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Hoechst-Roussel Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]quinuclidinyl benzilate (QNB) binding from rat forebrain membranes in the absence of Zn


J Med Chem 39: 570-81 (1996)

More data for this
Ligand-Target Pair
Muscarinic receptor M2 and M3


(RAT)
BDBM50452855
PNG
(Isoptpo Hyoscine | SCOPOLAMINE | Scopolamine)
Show SMILES CN1[C@H]2C[C@@H](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/t11-,12-,13-,14+,15+,16+/m1/s1
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n/an/an/a 0.650n/an/an/an/an/a



Istituto De Angeli

Curated by ChEMBL


Assay Description
In vitro receptor binding against Muscarinic acetylcholine receptor M3 in rat submandibular gland was determined using [3H]pirenzepine


Citation and Details
More data for this
Ligand-Target Pair
Muscarinic receptor M2 and M3


(RAT)
BDBM50452855
PNG
(Isoptpo Hyoscine | SCOPOLAMINE | Scopolamine)
Show SMILES CN1[C@H]2C[C@@H](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/t11-,12-,13-,14+,15+,16+/m1/s1
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n/an/an/a 3n/an/an/an/an/a



Istituto De Angeli

Curated by ChEMBL


Assay Description
In vitro receptor binding against Muscarinic acetylcholine receptor M2 in rat heart was determined using [3H]pirenzepine


Citation and Details
More data for this
Ligand-Target Pair
Muscarinic receptor M1 and M2


(RAT)
BDBM50452855
PNG
(Isoptpo Hyoscine | SCOPOLAMINE | Scopolamine)
Show SMILES CN1[C@H]2C[C@@H](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/t11-,12-,13-,14+,15+,16+/m1/s1
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n/an/an/a 0.75n/an/an/an/an/a



Istituto De Angeli

Curated by ChEMBL


Assay Description
In vitro receptor binding against Muscarinic acetylcholine receptor M1 in rat cerebral cortex was determined using [3H]pirenzepine


Citation and Details
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (M1)


(Homo sapiens (Human))
BDBM50452855
PNG
(Isoptpo Hyoscine | SCOPOLAMINE | Scopolamine)
Show SMILES CN1[C@H]2C[C@@H](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/t11-,12-,13-,14+,15+,16+/m1/s1
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n/an/a 4.40n/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced response by BRET based Gq protein act...


J Med Chem 57: 9065-77 (2014)

More data for this
Ligand-Target Pair