BDBM10611 (3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-(2-methylphenyl)carbamate::CHEMBL300143::Physostigmine Carbamate 17a

SMILES: CN1CC[C@]2(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3C)cc21

InChI Key: InChIKey=JGAGHIIOCADQOV-QWAKEFERSA-N

Data: 8 IC50

PDB links: 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to 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 8 hits for monomerid = 10611   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Acetylcholinesterase (Homo sapiens (Human))	BDBM10611 ((3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo...) Show SMILES CN1CC[C@]2(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3C)cc21 |r| Show InChI InChI=1S/C21H25N3O2/c1-14-7-5-6-8-17(14)22-20(25)26-15-9-10-18-16(13-15)21(2)11-12-23(3)19(21)24(18)4/h5-10,13,19H,11-12H2,1-4H3,(H,22,25)/t19?,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	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 49: 2174-85 (2006) Article DOI: 10.1021/jm050578p BindingDB Entry DOI: 10.7270/Q2S75DJ6
					More data for this Ligand-Target Pair
Cholinesterases (Homo sapiens (Human))	BDBM10611 ((3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo...) Show SMILES CN1CC[C@]2(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3C)cc21 |r| Show InChI InChI=1S/C21H25N3O2/c1-14-7-5-6-8-17(14)22-20(25)26-15-9-10-18-16(13-15)21(2)11-12-23(3)19(21)24(18)4/h5-10,13,19H,11-12H2,1-4H3,(H,22,25)/t19?,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.95E+3	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 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))	BDBM10611 ((3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo...) Show SMILES CN1CC[C@]2(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3C)cc21 |r| Show InChI InChI=1S/C21H25N3O2/c1-14-7-5-6-8-17(14)22-20(25)26-15-9-10-18-16(13-15)21(2)11-12-23(3)19(21)24(18)4/h5-10,13,19H,11-12H2,1-4H3,(H,22,25)/t19?,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10.3	n/a	n/a	n/a	n/a	n/a	n/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
Cholinesterases (Homo sapiens (Human))	BDBM10611 ((3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo...) Show SMILES CN1CC[C@]2(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3C)cc21 |r| Show InChI InChI=1S/C21H25N3O2/c1-14-7-5-6-8-17(14)22-20(25)26-15-9-10-18-16(13-15)21(2)11-12-23(3)19(21)24(18)4/h5-10,13,19H,11-12H2,1-4H3,(H,22,25)/t19?,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.95E+3	n/a	n/a	n/a	n/a	n/a	n/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
Acetylcholinesterase (Homo sapiens (Human))	BDBM10611 ((3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo...) Show SMILES CN1CC[C@]2(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3C)cc21 |r| Show InChI InChI=1S/C21H25N3O2/c1-14-7-5-6-8-17(14)22-20(25)26-15-9-10-18-16(13-15)21(2)11-12-23(3)19(21)24(18)4/h5-10,13,19H,11-12H2,1-4H3,(H,22,25)/t19?,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM10611 ((3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo...) Show SMILES CN1CC[C@]2(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3C)cc21 |r| Show InChI InChI=1S/C21H25N3O2/c1-14-7-5-6-8-17(14)22-20(25)26-15-9-10-18-16(13-15)21(2)11-12-23(3)19(21)24(18)4/h5-10,13,19H,11-12H2,1-4H3,(H,22,25)/t19?,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.95E+3	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM10611 ((3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo...) Show SMILES CN1CC[C@]2(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3C)cc21 |r| Show InChI InChI=1S/C21H25N3O2/c1-14-7-5-6-8-17(14)22-20(25)26-15-9-10-18-16(13-15)21(2)11-12-23(3)19(21)24(18)4/h5-10,13,19H,11-12H2,1-4H3,(H,22,25)/t19?,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10.3	n/a	n/a	n/a	n/a	n/a	n/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
Cholinesterases (Homo sapiens (Human))	BDBM10611 ((3aS)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo...) Show SMILES CN1CC[C@]2(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3C)cc21 |r| Show InChI InChI=1S/C21H25N3O2/c1-14-7-5-6-8-17(14)22-20(25)26-15-9-10-18-16(13-15)21(2)11-12-23(3)19(21)24(18)4/h5-10,13,19H,11-12H2,1-4H3,(H,22,25)/t19?,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.95E+3	n/a	n/a	n/a	n/a	n/a	n/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