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BDBM10613 (3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-[4-(propan-2-yl)phenyl]carbamate::CHEMBL417915::Physostigmine Carbamate 18a

SMILES: CC(C)c1ccc(NC(=O)Oc2ccc3N(C)C4N(C)CC[C@@]4(C)c3c2)cc1

InChI Key: InChIKey=NKJRRVBTMYRXRB-YANBTOMASA-N

Data: 8 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 8 hits for monomerid = 10613   
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))
BDBM10613
PNG
((3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)C4N(C)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21?,23-/m0/s1
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PubMed
n/an/a 760n/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 49: 2174-85 (2006)


Article DOI: 10.1021/jm050578p
BindingDB Entry DOI: 10.7270/Q2S75DJ6
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10613
PNG
((3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)C4N(C)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21?,23-/m0/s1
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n/an/a 50n/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 49: 2174-85 (2006)


Article DOI: 10.1021/jm050578p
BindingDB Entry DOI: 10.7270/Q2S75DJ6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10613
PNG
((3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)C4N(C)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21?,23-/m0/s1
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n/an/a 758n/an/an/an/an/an/a



National Institute on Aging Intramural Research Program

Curated by ChEMBL


Assay Description
Ability to inhibit acetylcholinesterase (AChE), freshly prepared from human erythrocytes


J Med Chem 42: 1855-61 (1999)


Article DOI: 10.1021/jm980459s
BindingDB Entry DOI: 10.7270/Q22N51GC
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10613
PNG
((3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)C4N(C)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21?,23-/m0/s1
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n/an/a 51n/an/an/an/an/an/a



National Institute on Aging

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE pretreated for 30 mins by Ellman technique


Bioorg Med Chem 18: 4687-93 (2011)


Article DOI: 10.1016/j.bmc.2010.05.022
BindingDB Entry DOI: 10.7270/Q2KS6SHB
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10613
PNG
((3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)C4N(C)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21?,23-/m0/s1
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n/an/a 50n/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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10613
PNG
((3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)C4N(C)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21?,23-/m0/s1
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PubMed
n/an/a 760n/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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10613
PNG
((3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)C4N(C)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21?,23-/m0/s1
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n/an/a 760n/an/an/an/an/an/a



National Institute on Aging

Curated by ChEMBL


Assay Description
Inhibition of human whole RBC AChE pretreated for 30 mins by Ellman technique


Bioorg Med Chem 18: 4687-93 (2011)


Article DOI: 10.1016/j.bmc.2010.05.022
BindingDB Entry DOI: 10.7270/Q2KS6SHB
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10613
PNG
((3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)C4N(C)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21?,23-/m0/s1
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PubMed
n/an/a 50n/an/an/an/an/an/a



National Institute on Aging Intramural Research Program

Curated by ChEMBL


Assay Description
Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human plasma


J Med Chem 42: 1855-61 (1999)


Article DOI: 10.1021/jm980459s
BindingDB Entry DOI: 10.7270/Q22N51GC
More data for this
Ligand-Target Pair