BindingDB PrimarySearch

BDBM11023 (3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate; 2-hydroxybenzoic acid::Eserine::cid_657348::physostigmine.salicylic acid

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

InChI Key: InChIKey=PIJVFDBKTWXHHD-HIFRSBDPSA-N

Data: 1 KI 14 IC50

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 11023
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM11023 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	PubMed	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Reversible mixed-type inhibition of electric eel acetylcholinesterase using acetylcholine bromide as substrate assessed as free enzyme-inhibitor comp...				J Med Chem 20: 1617-23 (1978) BindingDB Entry DOI: 10.7270/Q29025BQ
TBA Curated by ChEMBL					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM11023 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21.3	n/a	n/a	n/a	n/a	n/a	n/a
The Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of Torpedo california AChE by Ellman's method				Bioorg Med Chem 17: 6937-41 (2009) Article DOI: 10.1016/j.bmc.2009.08.017 BindingDB Entry DOI: 10.7270/Q2J966GQ
The Chinese Academy of Sciences Curated by ChEMBL					More data for this Ligand-Target Pair
Genome polyprotein (West Nile virus)	BDBM11023 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh Molecular Library Screening Center Curated by PubChem BioAssay					Assay Description The HTS assay to identify Inhibitors of West Nile Virus (WNV) NS2bNS3 Proteinase was proposed by Dr Alex Strongin of the Burnham Institute XO1-MH0776...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2222S6W
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM11023 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	DrugBank Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	7.7	n/a
Government College University					Assay Description The AChE inhibition activity was determined according to the Ellman's method with slight modifications. Total volume of the reaction mixture was ...				Bioorg Chem 64: 13-20 (2016) Article DOI: 10.1016/j.bioorg.2015.11.002 BindingDB Entry DOI: 10.7270/Q20V8BJK
Government College University					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM11023 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	850	n/a	n/a	n/a	n/a	7.7	n/a
Government College University					Assay Description The butyrylcholinesterase (BChE) inhibition activity was determined according to the Ellman's method with minor modifications. Total volume of th...				Bioorg Chem 64: 13-20 (2016) Article DOI: 10.1016/j.bioorg.2015.11.002 BindingDB Entry DOI: 10.7270/Q20V8BJK
Government College University					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM11023 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	7.7	n/a
GC University					Assay Description The AChE inhibition assay was performed according to the Ellman's method. Total volume of 100 �L reaction mixture contained 60 �L 50 mM Na2HPO4 b...				Bioorg Chem 63: 64-71 (2015) Article DOI: 10.1016/j.bioorg.2015.09.008 BindingDB Entry DOI: 10.7270/Q2RJ4H7T
GC University					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM11023 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	850	n/a	n/a	n/a	n/a	7.7	n/a
GC University					Assay Description The AChE inhibition assay was performed according to the Ellman's method. Total volume of 100 �L reaction mixture contained 60 �L 50 mM Na2HPO4 b...				Bioorg Chem 63: 64-71 (2015) Article DOI: 10.1016/j.bioorg.2015.09.008 BindingDB Entry DOI: 10.7270/Q2RJ4H7T
GC University					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM11023 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	850	n/a	n/a	n/a	n/a	7.7	n/a
Hazara University					Assay Description Total volume of the reaction mixture was 100 �L. It contained 60 �L Na2HPO4 buffer with concentration of 50 mM and pH 7.7. 10 �L test compound (0.5 m...				Bioorg Chem 68: 30-40 (2016) Article DOI: 10.1016/j.bioorg.2016.07.005 BindingDB Entry DOI: 10.7270/Q21C1VPD
Hazara University					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM11023 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	7.7	n/a
Hazara University					Assay Description Total volume of the reaction mixture was 100 �L containing 60 �L, Na2HPO4 buffer, 50 mM and pH 7.7. Ten �L test compound 0.5 mM well-1 was added foll...				Bioorg Chem 68: 30-40 (2016) Article DOI: 10.1016/j.bioorg.2016.07.005 BindingDB Entry DOI: 10.7270/Q21C1VPD
Hazara University					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM11023 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	DrugBank Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (AChE) of human erythrocytes				J Med Chem 41: 4186-9 (1998) Checked by Author Article DOI: 10.1021/jm9810452 BindingDB Entry DOI: 10.7270/Q2HH6KRM
University of Bologna Curated by ChEMBL					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM11023 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Inhibition of Butyrylcholinesterase (BChE) of human erythrocytes [-log IC50 (uM)]				J Med Chem 41: 4186-9 (1998) Checked by Author Article DOI: 10.1021/jm9810452 BindingDB Entry DOI: 10.7270/Q2HH6KRM
University of Bologna Curated by ChEMBL					More data for this Ligand-Target Pair
Bile salt export pump (BSEP) (Homo sapiens (Human))	BDBM11023 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake				Drug Metab Dispos 40: 130-8 (2011) Article DOI: 10.1124/dmd.111.040758 BindingDB Entry DOI: 10.7270/Q20Z7500
AstraZeneca Curated by ChEMBL					More data for this Ligand-Target Pair
Bile salt export pump (Rattus norvegicus)	BDBM11023 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES Show InChI	KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...				Drug Metab Dispos 40: 130-8 (2011) Article DOI: 10.1124/dmd.111.040758 BindingDB Entry DOI: 10.7270/Q20Z7500
AstraZeneca Curated by ChEMBL					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM11023 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	DrugBank Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	8.0	37
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: 10.1021/jm010491d BindingDB Entry DOI: 10.7270/Q22J6933
National Institutes of Health					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM11023 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/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: 10.1021/jm010491d BindingDB Entry DOI: 10.7270/Q22J6933
National Institutes of Health					More data for this Ligand-Target Pair