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BDBM10972 (3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-heptylcarbamate::CHEMBL433041::Eptastigmine::Heptylphysostigmine

SMILES: [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C

InChI Key: InChIKey=RRGMXBQMCUKRLH-CTNGQTDRSA-N

Data: 18 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 18 hits for monomerid = 10972   
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
Cholinesterases


(Homo sapiens (Human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 22n/an/an/an/a8.037



National Institutes of Health



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 45: 3684-91 (2002)


Article DOI: 10.1016/j.bmc.2008.05.044
BindingDB Entry DOI: 10.7270/Q22J6933
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



National Institute on Aging

Curated by ChEMBL


Assay Description
Inhibitory concentration against human erythrocyte Acetylcholinesterase


J Med Chem 48: 986-94 (2005)


Article DOI: 10.1021/jm049309+
BindingDB Entry DOI: 10.7270/Q2TM7BWQ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human acetylcholinesterase


J Med Chem 37: 1996-2000 (1994)


BindingDB Entry DOI: 10.7270/Q2BZ654H
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 148n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase in mice at the dose of 4.8 mg/kg via intraperitoneal administration


J Med Chem 37: 1996-2000 (1994)


BindingDB Entry DOI: 10.7270/Q2BZ654H
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 290n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Acetylcholinesterase(AChE) from human RBC


Bioorg Med Chem Lett 5: 2077-2080 (1995)


Article DOI: 10.1016/0960-894X(95)00371-Y
BindingDB Entry DOI: 10.7270/Q2NP24CR
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase.


Bioorg Med Chem Lett 6: 625-630 (1996)


Article DOI: 10.1016/0960-894X(96)00072-8
BindingDB Entry DOI: 10.7270/Q22J6BVC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 0.0...


Bioorg Med Chem Lett 7: 157-162 (1997)


Article DOI: 10.1016/S0960-894X(96)00592-6
BindingDB Entry DOI: 10.7270/Q2CC10P5
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 0.690n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of human serum Butyrylcholinesterase using butyrylthiocholine as substrate; 0.00029-0.001


Bioorg Med Chem Lett 7: 157-162 (1997)


Article DOI: 10.1016/S0960-894X(96)00592-6
BindingDB Entry DOI: 10.7270/Q2CC10P5
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE by Ellmans test


J Med Chem 53: 6490-505 (2010)


Article DOI: 10.1021/jm100573q
BindingDB Entry DOI: 10.7270/Q23R0T3D
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes AChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human plasma AChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes BChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Universit£ degli Studi di Genova

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE


Eur J Med Chem 46: 2170-84 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.071
BindingDB Entry DOI: 10.7270/Q2BK1CPG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase in rat brain


Bioorg Med Chem Lett 6: 737-742 (1996)


Article DOI: 10.1016/0960-894X(96)00102-3
BindingDB Entry DOI: 10.7270/Q2736RDK
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 125n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase in human RBC


Bioorg Med Chem Lett 6: 737-742 (1996)


Article DOI: 10.1016/0960-894X(96)00102-3
BindingDB Entry DOI: 10.7270/Q2736RDK
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human AchE (Acetylcholinesterase)


J Med Chem 35: 1429-34 (1992)


BindingDB Entry DOI: 10.7270/Q2RN38GQ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



National Institute on Aging

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma Butyrylcholinesterase


J Med Chem 48: 986-94 (2005)


Article DOI: 10.1021/jm049309+
BindingDB Entry DOI: 10.7270/Q2TM7BWQ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



National Institutes of Health



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 45: 3684-91 (2002)


Article DOI: 10.1016/j.bmc.2008.05.044
BindingDB Entry DOI: 10.7270/Q22J6933
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