Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 1260   

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
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10487 (1-chloro-6H,7H,8H,9H,10H-cyclohepta[b]quinolin-11-...) Show SMILES Nc1c2CCCCCc2nc2cccc(Cl)c12 Show InChI InChI=1S/C14H15ClN2/c15-10-6-4-8-12-13(10)14(16)9-5-2-1-3-7-11(9)17-12/h4,6,8H,1-3,5,7H2,(H2,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10501 (1-(3-{[(4-amino-2-methylquinolin-3-yl)methoxy]meth...) Show SMILES Cc1nc2ccccc2c(N)c1COCc1cccc(c1)C(=O)C(F)(F)F Show InChI InChI=1S/C20H17F3N2O2/c1-12-16(18(24)15-7-2-3-8-17(15)25-12)11-27-10-13-5-4-6-14(9-13)19(26)20(21,22)23/h2-9H,10-11H2,1H3,(H2,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10503 (1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)me...) Show SMILES Cc1nc2cccc(F)c2c(N)c1CSCc1cccc(c1)C(=O)C(F)(F)F Show InChI InChI=1S/C20H16F4N2OS/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-28-9-12-4-2-5-13(8-12)19(27)20(22,23)24/h2-8H,9-10H2,1H3,(H2,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10499 (1-(3-{[(4-amino-5-fluoro-2-methylquinolin-3-yl)met...) Show SMILES Cc1nc2cccc(F)c2c(N)c1COCc1cccc(c1)C(=O)C(F)(F)F Show InChI InChI=1S/C20H16F4N2O2/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-28-9-12-4-2-5-13(8-12)19(27)20(22,23)24/h2-8H,9-10H2,1H3,(H2,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10500 (1-(3-{[(4-amino-5-chloro-2-methylquinolin-3-yl)met...) Show SMILES Cc1nc2cccc(Cl)c2c(N)c1COCc1cccc(c1)C(=O)C(F)(F)F Show InChI InChI=1S/C20H16ClF3N2O2/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-28-9-12-4-2-5-13(8-12)19(27)20(22,23)24/h2-8H,9-10H2,1H3,(H2,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.10	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	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 MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8.20	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10489 (1-(5-{[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta...) Show SMILES FC(F)(F)C(=O)c1ccc(CNc2c3CCCCCc3nc3cccc(Cl)c23)s1 Show InChI InChI=1S/C21H18ClF3N2OS/c22-14-6-4-8-16-18(14)19(13-5-2-1-3-7-15(13)27-16)26-11-12-9-10-17(29-12)20(28)21(23,24)25/h4,6,8-10H,1-3,5,7,11H2,(H,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10491 (1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohep...) Show SMILES OC(O)(CCCCCNc1c2CCCCCc2nc2ccccc12)C(F)(F)F Show InChI InChI=1S/C21H27F3N2O2/c22-21(23,24)20(27,28)13-7-2-8-14-25-19-15-9-3-1-4-11-17(15)26-18-12-6-5-10-16(18)19/h5-6,10,12,27-28H,1-4,7-9,11,13-14H2,(H,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10490 (7-({1-chloro-6H,7H,8H,9H,10H-cyclohepta[b]quinolin...) Show SMILES OC(O)(CCCCCNc1c2CCCCCc2nc2cccc(Cl)c12)C(F)(F)F Show InChI InChI=1S/C21H26ClF3N2O2/c22-15-9-7-11-17-18(15)19(14-8-3-1-4-10-16(14)27-17)26-13-6-2-5-12-20(28,29)21(23,24)25/h7,9,11,28-29H,1-6,8,10,12-13H2,(H,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10502 (1-[3-(bromomethyl)phenyl]-2,2,2-trifluoroethan-1-o...) Show SMILES FC(F)(F)C(=O)c1cccc(CBr)c1 Show InChI InChI=1S/C9H6BrF3O/c10-5-6-2-1-3-7(4-6)8(14)9(11,12)13/h1-4H,5H2	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10488 (1-chloro-N-(thien-2-ylmethyl)-7,8,9,10-tetrahydro-...) Show SMILES Clc1cccc2nc3CCCCCc3c(NCc3cccs3)c12 Show InChI InChI=1S/C19H19ClN2S/c20-15-8-4-10-17-18(15)19(21-12-13-6-5-11-23-13)14-7-2-1-3-9-16(14)22-17/h4-6,8,10-11H,1-3,7,9,12H2,(H,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	740	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10498 (3-[(benzyloxy)methyl]-5-fluoro-2-methylquinolin-4-...) Show SMILES Cc1nc2cccc(F)c2c(N)c1COCc1ccccc1 Show InChI InChI=1S/C18H17FN2O/c1-12-14(11-22-10-13-6-3-2-4-7-13)18(20)17-15(19)8-5-9-16(17)21-12/h2-9H,10-11H2,1H3,(H2,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10493 ((4-amino-5-fluoro-2-methylquinolin-3-yl)methanol |...) Show SMILES Cc1nc2cccc(F)c2c(N)c1CO Show InChI InChI=1S/C11H11FN2O/c1-6-7(5-15)11(13)10-8(12)3-2-4-9(10)14-6/h2-4,15H,5H2,1H3,(H2,13,14)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10492 (4-Amino-3-carboxyethyl-5-fluoro-2-methylquinoline ...) Show SMILES CCOC(=O)c1c(C)nc2cccc(F)c2c1N Show InChI InChI=1S/C13H13FN2O2/c1-3-18-13(17)10-7(2)16-9-6-4-5-8(14)11(9)12(10)15/h4-6H,3H2,1-2H3,(H2,15,16)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10496 (4-Amino-5-chloro-2-methyl-3-[N-(4-trifluoromethyl-...) Show SMILES Cc1nc2cccc(Cl)c2c(N)c1CNC1(CCC(=O)O1)C(F)(F)F Show InChI InChI=1S/C16H15ClF3N3O2/c1-8-9(14(21)13-10(17)3-2-4-11(13)23-8)7-22-15(16(18,19)20)6-5-12(24)25-15/h2-4,22H,5-7H2,1H3,(H2,21,23)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.20E+3	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10504 (1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)me...) Show SMILES Cc1nc2cccc(F)c2c(N)c1CSCc1cccc(c1)C(O)(O)C(F)(F)F Show InChI InChI=1S/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10495 (4-Amino-5-fluoro-2-methyl-3-[N-(4-trifluoromethyl-...) Show SMILES Cc1nc2cccc(F)c2c(N)c1CNC1(CCC(=O)O1)C(F)(F)F Show InChI InChI=1S/C16H15F4N3O2/c1-8-9(14(21)13-10(17)3-2-4-11(13)23-8)7-22-15(16(18,19)20)6-5-12(24)25-15/h2-4,22H,5-7H2,1H3,(H2,21,23)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10505 (1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)me...) Show SMILES CC(=O)c1cccc(CSCc2c(C)nc3cccc(F)c3c2N)c1 Show InChI InChI=1S/C20H19FN2OS/c1-12-16(20(22)19-17(21)7-4-8-18(19)23-12)11-25-10-14-5-3-6-15(9-14)13(2)24/h3-9H,10-11H2,1-2H3,(H2,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10497 (4-Amino-5-fluoro-2-methyl-3-[S-(2-trifluoromethyl-...) Show SMILES Cc1nc2cccc(F)c2c(N)c1CSC1(CCCO1)C(F)(F)F Show InChI InChI=1S/C16H16F4N2OS/c1-9-10(8-24-15(16(18,19)20)6-3-7-23-15)14(21)13-11(17)4-2-5-12(13)22-9/h2,4-5H,3,6-8H2,1H3,(H2,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM10494 (3-(aminomethyl)-5-fluoro-2-methylquinolin-4-amine ...) Show SMILES Cc1nc2cccc(F)c2c(N)c1CN Show InChI InChI=1S/C11H12FN3/c1-6-7(5-13)11(14)10-8(12)3-2-4-9(10)15-6/h2-4H,5,13H2,1H3,(H2,14,15)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	7.8	22
Syngenta					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...				J Med Chem 44: 3203-15 (2001) Article DOI: 10.1021/jm010826r BindingDB Entry DOI: 10.7270/Q2PC30MT
					More data for this Ligand-Target Pair