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BDBM10597 (1S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine::7-chloro-15-ethyl-(1R,13S)-10-azoniatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10,14-hexaen-3-amine::CHEMBL143812::Huprine X::rac-huprine H7

SMILES: CCC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N

InChI Key: InChIKey=QTPHSDHUHXUYFE-UHFFFAOYSA-N

Data: 3 KI  3 IC50

PDB links: 1 PDB ID matches this monomer.

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 6 hits for monomerid = 10597   
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))
BDBM10597
PNG
((1S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)
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Article
PubMed
0.0260 -14.4n/an/an/an/an/a8.025



Universita di Siena



Assay Description
The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...


J Med Chem 49: 3421-5 (2006)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM10597
PNG
((1S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)
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Article
PubMed
0.0260n/an/an/an/an/an/an/an/a



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)

More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10597
PNG
((1S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)
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Article
PubMed
120 -9.43n/an/an/an/an/a8.025



Universita di Siena



Assay Description
The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...


J Med Chem 49: 3421-5 (2006)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM10597
PNG
((1S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)
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Article
PubMed
n/an/a 0.320n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibitory activity against human erythrocyte acetylcholinesterase


J Med Chem 47: 4471-82 (2004)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM10597
PNG
((1S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)
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Article
PubMed
n/an/a 2.77n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocyte AChE


J Med Chem 49: 6833-40 (2006)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM10597
PNG
((1S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)
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Article
PubMed
n/an/a 1.30n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against bovine acetylcholinesterase


J Med Chem 47: 4471-82 (2004)

More data for this
Ligand-Target Pair