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BDBM10691 (-)-N1-benzylnorphysostigmine::(3aS)-8-benzyl-1,3a-dimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate::CHEMBL80221

SMILES: CNC(=O)Oc1ccc2N(Cc3ccccc3)C3N(C)CC[C@@]3(C)c2c1

InChI Key: InChIKey=MFSFKJAYNZMHEN-QWAKEFERSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 10691   
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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10691
PNG
((-)-N1-benzylnorphysostigmine | (3aS)-8-benzyl-1,3...)
Show SMILES CNC(=O)Oc1ccc2N(Cc3ccccc3)C3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C21H25N3O2/c1-21-11-12-23(3)19(21)24(14-15-7-5-4-6-8-15)18-10-9-16(13-17(18)21)26-20(25)22-2/h4-10,13,19H,11-12,14H2,1-3H3,(H,22,25)/t19?,21-/m0/s1
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Article
PubMed
n/an/a 161n/an/an/an/a8.037



University of North Carolina at Chapel Hill



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 41: 2371-9 (1998)


Article DOI: 10.1021/jm9800494
BindingDB Entry DOI: 10.7270/Q2W0944J
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10691
PNG
((-)-N1-benzylnorphysostigmine | (3aS)-8-benzyl-1,3...)
Show SMILES CNC(=O)Oc1ccc2N(Cc3ccccc3)C3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C21H25N3O2/c1-21-11-12-23(3)19(21)24(14-15-7-5-4-6-8-15)18-10-9-16(13-17(18)21)26-20(25)22-2/h4-10,13,19H,11-12,14H2,1-3H3,(H,22,25)/t19?,21-/m0/s1
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Article
PubMed
n/an/a 21.8n/an/an/an/an/an/a



National Institute on Aging

Curated by ChEMBL


Assay Description
Inhibition of human Butyrylcholinesterase


J Med Chem 40: 2895-901 (1997)


Article DOI: 10.1021/jm970210v
BindingDB Entry DOI: 10.7270/Q20V8BW2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10691
PNG
((-)-N1-benzylnorphysostigmine | (3aS)-8-benzyl-1,3...)
Show SMILES CNC(=O)Oc1ccc2N(Cc3ccccc3)C3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C21H25N3O2/c1-21-11-12-23(3)19(21)24(14-15-7-5-4-6-8-15)18-10-9-16(13-17(18)21)26-20(25)22-2/h4-10,13,19H,11-12,14H2,1-3H3,(H,22,25)/t19?,21-/m0/s1
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 161n/an/an/an/an/an/a



National Institute on Aging

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholinesterase from erythrocytes (RBC)


J Med Chem 40: 2895-901 (1997)


Article DOI: 10.1021/jm970210v
BindingDB Entry DOI: 10.7270/Q20V8BW2
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10691
PNG
((-)-N1-benzylnorphysostigmine | (3aS)-8-benzyl-1,3...)
Show SMILES CNC(=O)Oc1ccc2N(Cc3ccccc3)C3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C21H25N3O2/c1-21-11-12-23(3)19(21)24(14-15-7-5-4-6-8-15)18-10-9-16(13-17(18)21)26-20(25)22-2/h4-10,13,19H,11-12,14H2,1-3H3,(H,22,25)/t19?,21-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 21.8n/an/an/an/an/an/a



University of North Carolina at Chapel Hill



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 41: 2371-9 (1998)


Article DOI: 10.1021/jm9800494
BindingDB Entry DOI: 10.7270/Q2W0944J
More data for this
Ligand-Target Pair