Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'elkind' and Initial = 'jl'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Choline O-acetyltransferase (RAT)	BDBM50026220 (2-hydroxy-N,N,N-trimethylethanaminium | CHEMBL2824...) Show SMILES C[N+](C)(C)CCO Show InChI InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	4.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Choline O-acetyltransferase (RAT)	BDBM50026470 ((2-Hydroxy-ethyl)-dimethyl-sulfonium; iodide | CHE...) Show SMILES CS(C)(I)CCO Show InChI InChI=1S/C4H11IOS/c1-7(2,5)4-3-6/h6H,3-4H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair
Choline O-acetyltransferase (RAT)	BDBM50026480 (CHEMBL283149 | Trimethyl-sulfoniumoxide; iodide) Show SMILES CS(C)(C)(I)=O Show InChI InChI=1S/C3H9IOS/c1-6(2,3,4)5/h1-3H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.30E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair
Choline O-acetyltransferase (RAT)	BDBM50026468 (CHEMBL25340 | Trimethyl-sulfonium; iodide) Show SMILES C[S+](C)C Show InChI InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem	PubMed	2.00E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair
Choline O-acetyltransferase (RAT)	BDBM50026469 (2-Trimethylsilanyl-ethanol | CHEMBL25482) Show SMILES C[Si](C)(C)CCO Show InChI InChI=1S/C5H14OSi/c1-7(2,3)5-4-6/h6H,4-5H2,1-3H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid UniChem Patents	PubMed	3.30E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair
Choline O-acetyltransferase (RAT)	BDBM50026475 (Acetic acid 2-methanesulfonyl-ethyl ester | CHEMBL...) Show SMILES CC(=O)OCCS(C)(=O)=O Show InChI InChI=1S/C5H10O4S/c1-5(6)9-3-4-10(2,7)8/h3-4H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	6.40E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair
Choline O-acetyltransferase (RAT)	BDBM50026475 (Acetic acid 2-methanesulfonyl-ethyl ester | CHEMBL...) Show SMILES CC(=O)OCCS(C)(=O)=O Show InChI InChI=1S/C5H10O4S/c1-5(6)9-3-4-10(2,7)8/h3-4H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	6.40E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair
Choline O-acetyltransferase (RAT)	BDBM50026468 (CHEMBL25340 | Trimethyl-sulfonium; iodide) Show SMILES C[S+](C)C Show InChI InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem	PubMed	7.20E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair
Choline O-acetyltransferase (RAT)	BDBM50026220 (2-hydroxy-N,N,N-trimethylethanaminium | CHEMBL2824...) Show SMILES C[N+](C)(C)CCO Show InChI InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	7.60E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Choline O-acetyltransferase (RAT)	BDBM50026477 (2-Methanesulfonyl-ethanol | CHEMBL281616) Show SMILES CS(=O)(=O)CCO Show InChI InChI=1S/C3H8O3S/c1-7(5,6)3-2-4/h4H,2-3H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	PubMed	8.70E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair
Choline O-acetyltransferase (RAT)	BDBM50026470 ((2-Hydroxy-ethyl)-dimethyl-sulfonium; iodide | CHE...) Show SMILES CS(C)(I)CCO Show InChI InChI=1S/C4H11IOS/c1-7(2,5)4-3-6/h6H,3-4H2,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.30E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair
Choline O-acetyltransferase (RAT)	BDBM50026478 (5-dimethylamino-2-pentanone-N-oxide | CHEMBL25004) Show SMILES CC(=O)CCC[N+](C)(C)[O-] Show InChI InChI=1S/C7H15NO2/c1-7(9)5-4-6-8(2,3)10/h4-6H2,1-3H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	1.40E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis of acetylcholine by acetylcholinesterase and represented as KI(competitive)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair
Choline O-acetyltransferase (RAT)	BDBM50026474 (3,3-Dimethyl-butan-1-ol | CHEMBL25029) Show SMILES CC(C)(C)CCO Show InChI InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	1.90E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair
Choline O-acetyltransferase (RAT)	BDBM50026474 (3,3-Dimethyl-butan-1-ol | CHEMBL25029) Show SMILES CC(C)(C)CCO Show InChI InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	1.90E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair
Choline O-acetyltransferase (RAT)	BDBM50026472 ((CH3)2SO | (methanesulfinyl)methanedimethyl sulfox...) Show SMILES CS(C)=O Show InChI InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	2.50E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(com)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair
Choline O-acetyltransferase (RAT)	BDBM50026473 (CHEMBL25028 | Sulfonylbismethane | dimethyl sulfon...) Show SMILES CS(C)(=O)=O Show InChI InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	2.80E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair
Choline O-acetyltransferase (RAT)	BDBM50026479 (2-Methylsulfanyl-ethanol | CHEMBL277871) Show SMILES CSCCO Show InChI InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	4.00E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(com)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair
Choline O-acetyltransferase (RAT)	BDBM36173 (1-butanol | 1-butanol-d10 | CHEMBL14245) Show SMILES CCCCO Show InChI InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Similars	PubMed	4.70E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(com)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair
Choline O-acetyltransferase (RAT)	BDBM50026477 (2-Methanesulfonyl-ethanol | CHEMBL281616) Show SMILES CS(=O)(=O)CCO Show InChI InChI=1S/C3H8O3S/c1-7(5,6)3-2-4/h4H,2-3H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	PubMed	1.00E+8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(com)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair
Choline O-acetyltransferase (RAT)	BDBM50026473 (CHEMBL25028 | Sulfonylbismethane | dimethyl sulfon...) Show SMILES CS(C)(=O)=O Show InChI InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	2.60E+8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)				J Med Chem 28: 1309-13 (1985) BindingDB Entry DOI: 10.7270/Q26W994C
					More data for this Ligand-Target Pair