Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50030028   

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 (Homo sapiens (Human))	BDBM10972 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	0.690	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro for the inhibition of human serum Butyrylcholinesterase using butyrylthiocholine as substrate; 0.00029-0.001				Bioorg Med Chem Lett 7: 157-162 (1997) Article DOI: 10.1016/S0960-894X(96)00592-6 BindingDB Entry DOI: 10.7270/Q2CC10P5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Rattus norvegicus (rat))	BDBM10972 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 0.0...				Bioorg Med Chem Lett 7: 157-162 (1997) Article DOI: 10.1016/S0960-894X(96)00592-6 BindingDB Entry DOI: 10.7270/Q2CC10P5
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50290392 (Benzyl-carbamic acid 1-[(3-fluoro-pyridin-4-yl)-pr...) Show SMILES CCCN(c1ccncc1F)n1cc(C)c2cc(OC(=O)NCc3ccccc3)ccc12 Show InChI InChI=1S/C25H25FN4O2/c1-3-13-29(24-11-12-27-16-22(24)26)30-17-18(2)21-14-20(9-10-23(21)30)32-25(31)28-15-19-7-5-4-6-8-19/h4-12,14,16-17H,3,13,15H2,1-2H3,(H,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro for the inhibition of human serum Butyrylcholinesterase using butyrylthiocholine as substrate; 0.01-0.069				Bioorg Med Chem Lett 7: 157-162 (1997) Article DOI: 10.1016/S0960-894X(96)00592-6 BindingDB Entry DOI: 10.7270/Q2CC10P5
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50290391 (CHEMBL42531 | Methyl-carbamic acid 1-[(3-fluoro-py...) Show SMILES CCCN(c1ccncc1F)n1cc(C)c2cc(OC(=O)NC)ccc12 Show InChI InChI=1S/C19H21FN4O2/c1-4-9-23(18-7-8-22-11-16(18)20)24-12-13(2)15-10-14(5-6-17(15)24)26-19(25)21-3/h5-8,10-12H,4,9H2,1-3H3,(H,21,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro for the inhibition of human serum Butyrylcholinesterase using butyrylthiocholine as substrate; 0.023-0.041				Bioorg Med Chem Lett 7: 157-162 (1997) Article DOI: 10.1016/S0960-894X(96)00592-6 BindingDB Entry DOI: 10.7270/Q2CC10P5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Rattus norvegicus (rat))	BDBM50290392 (Benzyl-carbamic acid 1-[(3-fluoro-pyridin-4-yl)-pr...) Show SMILES CCCN(c1ccncc1F)n1cc(C)c2cc(OC(=O)NCc3ccccc3)ccc12 Show InChI InChI=1S/C25H25FN4O2/c1-3-13-29(24-11-12-27-16-22(24)26)30-17-18(2)21-14-20(9-10-23(21)30)32-25(31)28-15-19-7-5-4-6-8-19/h4-12,14,16-17H,3,13,15H2,1-2H3,(H,28,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 0.0...				Bioorg Med Chem Lett 7: 157-162 (1997) Article DOI: 10.1016/S0960-894X(96)00592-6 BindingDB Entry DOI: 10.7270/Q2CC10P5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Rattus norvegicus (rat))	BDBM50290391 (CHEMBL42531 | Methyl-carbamic acid 1-[(3-fluoro-py...) Show SMILES CCCN(c1ccncc1F)n1cc(C)c2cc(OC(=O)NC)ccc12 Show InChI InChI=1S/C19H21FN4O2/c1-4-9-23(18-7-8-22-11-16(18)20)24-12-13(2)15-10-14(5-6-17(15)24)26-19(25)21-3/h5-8,10-12H,4,9H2,1-3H3,(H,21,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 0.0...				Bioorg Med Chem Lett 7: 157-162 (1997) Article DOI: 10.1016/S0960-894X(96)00592-6 BindingDB Entry DOI: 10.7270/Q2CC10P5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Rattus norvegicus (rat))	BDBM50290389 (CHEMBL295462 | Methyl-carbamic acid 1-(3-fluoro-py...) Show SMILES CNC(=O)Oc1ccc2n(Nc3ccncc3F)cc(C)c2c1 Show InChI InChI=1S/C16H15FN4O2/c1-10-9-21(20-14-5-6-19-8-13(14)17)15-4-3-11(7-12(10)15)23-16(22)18-2/h3-9H,1-2H3,(H,18,22)(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 0.0...				Bioorg Med Chem Lett 7: 157-162 (1997) Article DOI: 10.1016/S0960-894X(96)00592-6 BindingDB Entry DOI: 10.7270/Q2CC10P5
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50290389 (CHEMBL295462 | Methyl-carbamic acid 1-(3-fluoro-py...) Show SMILES CNC(=O)Oc1ccc2n(Nc3ccncc3F)cc(C)c2c1 Show InChI InChI=1S/C16H15FN4O2/c1-10-9-21(20-14-5-6-19-8-13(14)17)15-4-3-11(7-12(10)15)23-16(22)18-2/h3-9H,1-2H3,(H,18,22)(H,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro for the inhibition of human serum Butyrylcholinesterase using butyrylthiocholine as substrate; 0.15-0.22				Bioorg Med Chem Lett 7: 157-162 (1997) Article DOI: 10.1016/S0960-894X(96)00592-6 BindingDB Entry DOI: 10.7270/Q2CC10P5
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50290390 (Butyl-carbamic acid 1-[(3-fluoro-pyridin-4-yl)-pro...) Show SMILES CCCCNC(=O)Oc1ccc2n(cc(C)c2c1)N(CCC)c1ccncc1F Show InChI InChI=1S/C22H27FN4O2/c1-4-6-10-25-22(28)29-17-7-8-20-18(13-17)16(3)15-27(20)26(12-5-2)21-9-11-24-14-19(21)23/h7-9,11,13-15H,4-6,10,12H2,1-3H3,(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	920	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro for the inhibition of human serum Butyrylcholinesterase using butyrylthiocholine as substrate; 0.69-1.2				Bioorg Med Chem Lett 7: 157-162 (1997) Article DOI: 10.1016/S0960-894X(96)00592-6 BindingDB Entry DOI: 10.7270/Q2CC10P5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Rattus norvegicus (rat))	BDBM50290390 (Butyl-carbamic acid 1-[(3-fluoro-pyridin-4-yl)-pro...) Show SMILES CCCCNC(=O)Oc1ccc2n(cc(C)c2c1)N(CCC)c1ccncc1F Show InChI InChI=1S/C22H27FN4O2/c1-4-6-10-25-22(28)29-17-7-8-20-18(13-17)16(3)15-27(20)26(12-5-2)21-9-11-24-14-19(21)23/h7-9,11,13-15H,4-6,10,12H2,1-3H3,(H,25,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 3.3...				Bioorg Med Chem Lett 7: 157-162 (1997) Article DOI: 10.1016/S0960-894X(96)00592-6 BindingDB Entry DOI: 10.7270/Q2CC10P5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Rattus norvegicus (rat))	BDBM50290393 (CHEMBL42667 | Heptyl-carbamic acid 1-[(3-fluoro-py...) Show SMILES CCCCCCCNC(=O)Oc1ccc2n(cc(C)c2c1)N(CCC)c1ccncc1F Show InChI InChI=1S/C25H33FN4O2/c1-4-6-7-8-9-13-28-25(31)32-20-10-11-23-21(16-20)19(3)18-30(23)29(15-5-2)24-12-14-27-17-22(24)26/h10-12,14,16-18H,4-9,13,15H2,1-3H3,(H,28,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	4.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 21-...				Bioorg Med Chem Lett 7: 157-162 (1997) Article DOI: 10.1016/S0960-894X(96)00592-6 BindingDB Entry DOI: 10.7270/Q2CC10P5
					More data for this Ligand-Target Pair