Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50039832   

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
Cholinesterase (Equus caballus (Horse))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of equine serum butyrylcholine esterase using butyrylcholine chloride as substrate incubated for 5 mins prior to substrate addition measur...				J Med Chem 55: 3588-92 (2012) Article DOI: 10.1021/jm300124p BindingDB Entry DOI: 10.7270/Q2QJ7JBD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Equus caballus (Horse))	BDBM50384894 (CHEMBL2036262) Show SMILES CC(=O)SCCC(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C24H32ClN3O2S/c1-17(29)31-15-12-23(30)26-13-6-2-3-7-14-27-24-19-8-4-5-9-21(19)28-22-16-18(25)10-11-20(22)24/h10-11,16H,2-9,12-15H2,1H3,(H,26,30)(H,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	91.2	n/a	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of equine serum butyrylcholine esterase using butyrylcholine chloride as substrate incubated for 5 mins prior to substrate addition measur...				J Med Chem 55: 3588-92 (2012) Article DOI: 10.1021/jm300124p BindingDB Entry DOI: 10.7270/Q2QJ7JBD
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50384893 (CHEMBL2036261) Show SMILES SCCC(=O)NCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C20H27N3OS/c24-19(11-14-25)21-12-5-6-13-22-20-15-7-1-3-9-17(15)23-18-10-4-2-8-16(18)20/h1,3,7,9,25H,2,4-6,8,10-14H2,(H,21,24)(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	129	n/a	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of equine serum butyrylcholine esterase using butyrylcholine chloride as substrate incubated for 5 mins prior to substrate addition measur...				J Med Chem 55: 3588-92 (2012) Article DOI: 10.1021/jm300124p BindingDB Entry DOI: 10.7270/Q2QJ7JBD
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50384892 (CHEMBL2036260) Show SMILES CC(=O)SCCC(=O)NCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C22H29N3O2S/c1-16(26)28-15-12-21(27)23-13-6-7-14-24-22-17-8-2-4-10-19(17)25-20-11-5-3-9-18(20)22/h2,4,8,10H,3,5-7,9,11-15H2,1H3,(H,23,27)(H,24,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	155	n/a	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of equine serum butyrylcholine esterase using butyrylcholine chloride as substrate incubated for 5 mins prior to substrate addition measur...				J Med Chem 55: 3588-92 (2012) Article DOI: 10.1021/jm300124p BindingDB Entry DOI: 10.7270/Q2QJ7JBD
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50384890 (CHEMBL2036263) Show SMILES SCCC(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 Show InChI InChI=1S/C22H30ClN3OS/c23-16-9-10-18-20(15-16)26-19-8-4-3-7-17(19)22(18)25-13-6-2-1-5-12-24-21(27)11-14-28/h9-10,15,28H,1-8,11-14H2,(H,24,27)(H,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	178	n/a	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of equine serum butyrylcholine esterase using butyrylcholine chloride as substrate incubated for 5 mins prior to substrate addition measur...				J Med Chem 55: 3588-92 (2012) Article DOI: 10.1021/jm300124p BindingDB Entry DOI: 10.7270/Q2QJ7JBD
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50384895 (CHEMBL2036259) Show SMILES SCCC(=O)NCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C19H25N3OS/c23-18(10-13-24)20-11-5-12-21-19-14-6-1-3-8-16(14)22-17-9-4-2-7-15(17)19/h1,3,6,8,24H,2,4-5,7,9-13H2,(H,20,23)(H,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	182	n/a	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of equine serum butyrylcholine esterase using butyrylcholine chloride as substrate incubated for 5 mins prior to substrate addition measur...				J Med Chem 55: 3588-92 (2012) Article DOI: 10.1021/jm300124p BindingDB Entry DOI: 10.7270/Q2QJ7JBD
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50384891 (CHEMBL2036258) Show SMILES CC(=O)SCCC(=O)NCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C21H27N3O2S/c1-15(25)27-14-11-20(26)22-12-6-13-23-21-16-7-2-4-9-18(16)24-19-10-5-3-8-17(19)21/h2,4,7,9H,3,5-6,8,10-14H2,1H3,(H,22,26)(H,23,24)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	229	n/a	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of equine serum butyrylcholine esterase using butyrylcholine chloride as substrate incubated for 5 mins prior to substrate addition measur...				J Med Chem 55: 3588-92 (2012) Article DOI: 10.1021/jm300124p BindingDB Entry DOI: 10.7270/Q2QJ7JBD
					More data for this Ligand-Target Pair