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BDBM50014113 3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alpha-hexahydropyrrolo[2,3-b]indol-5-ylmethylcarbamate::CHEMBL75729::Methyl-carbamic acid 3a,8-dimethyl-1-phenethyl-1,2,3,3a,8,8a-hexahydro-pyrrolo[2,3-b]indol-5-yl ester

SMILES: CNC(=O)Oc1ccc2N(C)[C@H]3N(CCc4ccccc4)CC[C@@]3(C)c2c1

InChI Key: InChIKey=SUYCPJVAABOKNP-UNMCSNQZSA-N

Data: 7 IC50

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 7 hits for monomerid = 50014113   
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
Cholinesterase


(Homo sapiens (human))
BDBM50014113
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(CCc4ccccc4)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C22H27N3O2/c1-22-12-14-25(13-11-16-7-5-4-6-8-16)20(22)24(3)19-10-9-17(15-18(19)22)27-21(26)23-2/h4-10,15,20H,11-14H2,1-3H3,(H,23,26)/t20-,22-/m0/s1
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PubMed
n/an/a 7n/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Inhibitory activity against Butyrylcholinesterase in cortex


J Med Chem 33: 2311-9 (1990)


Article DOI: 10.1021/jm00171a001
BindingDB Entry DOI: 10.7270/Q24M93HF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50014113
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(CCc4ccccc4)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C22H27N3O2/c1-22-12-14-25(13-11-16-7-5-4-6-8-16)20(22)24(3)19-10-9-17(15-18(19)22)27-21(26)23-2/h4-10,15,20H,11-14H2,1-3H3,(H,23,26)/t20-,22-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase in erythrocyte


J Med Chem 33: 2311-9 (1990)


Article DOI: 10.1021/jm00171a001
BindingDB Entry DOI: 10.7270/Q24M93HF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50014113
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(CCc4ccccc4)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C22H27N3O2/c1-22-12-14-25(13-11-16-7-5-4-6-8-16)20(22)24(3)19-10-9-17(15-18(19)22)27-21(26)23-2/h4-10,15,20H,11-14H2,1-3H3,(H,23,26)/t20-,22-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase in electric eel


J Med Chem 33: 2311-9 (1990)


Article DOI: 10.1021/jm00171a001
BindingDB Entry DOI: 10.7270/Q24M93HF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50014113
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(CCc4ccccc4)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C22H27N3O2/c1-22-12-14-25(13-11-16-7-5-4-6-8-16)20(22)24(3)19-10-9-17(15-18(19)22)27-21(26)23-2/h4-10,15,20H,11-14H2,1-3H3,(H,23,26)/t20-,22-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50014113
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(CCc4ccccc4)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C22H27N3O2/c1-22-12-14-25(13-11-16-7-5-4-6-8-16)20(22)24(3)19-10-9-17(15-18(19)22)27-21(26)23-2/h4-10,15,20H,11-14H2,1-3H3,(H,23,26)/t20-,22-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Inhibitory activity against Butyrylcholinesterase in plasma


J Med Chem 33: 2311-9 (1990)


Article DOI: 10.1021/jm00171a001
BindingDB Entry DOI: 10.7270/Q24M93HF
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50014113
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(CCc4ccccc4)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C22H27N3O2/c1-22-12-14-25(13-11-16-7-5-4-6-8-16)20(22)24(3)19-10-9-17(15-18(19)22)27-21(26)23-2/h4-10,15,20H,11-14H2,1-3H3,(H,23,26)/t20-,22-/m0/s1
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PubMed
n/an/a 10n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50014113
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(CCc4ccccc4)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C22H27N3O2/c1-22-12-14-25(13-11-16-7-5-4-6-8-16)20(22)24(3)19-10-9-17(15-18(19)22)27-21(26)23-2/h4-10,15,20H,11-14H2,1-3H3,(H,23,26)/t20-,22-/m0/s1
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PubMed
n/an/a 150n/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase in cortex


J Med Chem 33: 2311-9 (1990)


Article DOI: 10.1021/jm00171a001
BindingDB Entry DOI: 10.7270/Q24M93HF
More data for this
Ligand-Target Pair