Compile Data Set for Download or QSAR

Found 15 hits with Last Name = 'bartolucci' and Initial = 'c'   

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 (Homo sapiens (Human))	BDBM50378567 (CHEMBL1794936) Show SMILES COc1ccc2CN(CCCCCCCCN3C(=O)c4ccccc4S3(=O)=O)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:33| Show InChI InChI=1S/C31H38N2O6S/c1-38-25-13-12-22-21-32(19-16-31-15-14-23(34)20-27(31)39-29(25)28(22)31)17-8-4-2-3-5-9-18-33-30(35)24-10-6-7-11-26(24)40(33,36)37/h6-7,10-15,23,27,34H,2-5,8-9,16-21H2,1H3/t23-,27-,31-/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	50	n/a	n/a	n/a	n/a	n/a	n/a
Istituto di Cristallografia Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE				J Med Chem 53: 745-51 (2010) Article DOI: 10.1021/jm901296p BindingDB Entry DOI: 10.7270/Q2028SHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50303761 (((4aS,6R,8aS)-4a,5,9,10,11,12-hexahydro-3-methoxy-...) Show SMILES COc1ccc2CN(CCCN3CCCCC3)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:21| Show InChI InChI=1S/C24H34N2O3/c1-28-20-7-6-18-17-26(14-5-13-25-11-3-2-4-12-25)15-10-24-9-8-19(27)16-21(24)29-23(20)22(18)24/h6-9,19,21,27H,2-5,10-17H2,1H3/t19-,21-,24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
Istituto di Cristallografia Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE				J Med Chem 53: 745-51 (2010) Article DOI: 10.1021/jm901296p BindingDB Entry DOI: 10.7270/Q2028SHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM11683 ((3aS,8aS)-1,3a,8-trimethyl-5-[(methylcarbamoyl)oxy...) Show SMILES [H][C@@]12N(C)c3ccc(OC(=O)NC)cc3[C@]1(C)CC[N+]2(C)[O-] |r| Show InChI InChI=1S/C15H21N3O3/c1-15-7-8-18(4,20)13(15)17(3)12-6-5-10(9-11(12)15)21-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-,18?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.74E+3	n/a	n/a	n/a	n/a	8.0	22
Istituto di Cristallografia					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 49: 5051-8 (2006) Article DOI: 10.1021/jm060293s BindingDB Entry DOI: 10.7270/Q2DN439P
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10404 ((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...) Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Istituto di Cristallografia Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE				J Med Chem 53: 745-51 (2010) Article DOI: 10.1021/jm901296p BindingDB Entry DOI: 10.7270/Q2028SHK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM11685 ((3aS,8aS)-1,3a,8-trimethyl-5-{[(2-methylphenyl)car...) Show SMILES [H][C@@]12N(C)c3ccc(OC(=O)Nc4ccccc4C)cc3[C@]1(C)CC[N+]2(C)[O-] |r| Show InChI InChI=1S/C21H25N3O3/c1-14-7-5-6-8-17(14)22-20(25)27-15-9-10-18-16(13-15)21(2)11-12-24(4,26)19(21)23(18)3/h5-10,13,19H,11-12H2,1-4H3,(H,22,25)/t19-,21-,24?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.04E+3	n/a	n/a	n/a	n/a	8.0	22
Istituto di Cristallografia					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 49: 5051-8 (2006) Article DOI: 10.1021/jm060293s BindingDB Entry DOI: 10.7270/Q2DN439P
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM11684 ((3aS,8aS)-1,3a,8-trimethyl-1-oxido-5-[(phenylcarba...) Show SMILES [H][C@@]12N(C)c3ccc(OC(=O)Nc4ccccc4)cc3[C@]1(C)CC[N+]2(C)[O-] |r| Show InChI InChI=1S/C20H23N3O3/c1-20-11-12-23(3,25)18(20)22(2)17-10-9-15(13-16(17)20)26-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20-,23?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.74E+3	n/a	n/a	n/a	n/a	8.0	22
Istituto di Cristallografia					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 49: 5051-8 (2006) Article DOI: 10.1021/jm060293s BindingDB Entry DOI: 10.7270/Q2DN439P
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM11686 ((-)-O-[(2-ethylphenyl)carbamoyl]geneseroline | (3a...) Show SMILES [H][C@@]12N(C)c3ccc(OC(=O)Nc4ccccc4CC)cc3[C@]1(C)CC[N+]2(C)[O-] |r| Show InChI InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)28-16-10-11-19-17(14-16)22(2)12-13-25(4,27)20(22)24(19)3/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22-,25?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	5.12E+3	n/a	n/a	n/a	n/a	8.0	22
Istituto di Cristallografia					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 49: 5051-8 (2006) Article DOI: 10.1021/jm060293s BindingDB Entry DOI: 10.7270/Q2DN439P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM11689 ((3aS,8aS)-1,3a,8-trimethyl-5-{[(3-methylphenyl)car...) Show SMILES [H][C@@]12N(C)c3ccc(OC(=O)Nc4cccc(C)c4)cc3[C@]1(C)CC[N+]2(C)[O-] |r| Show InChI InChI=1S/C21H25N3O3/c1-14-6-5-7-15(12-14)22-20(25)27-16-8-9-18-17(13-16)21(2)10-11-24(4,26)19(21)23(18)3/h5-9,12-13,19H,10-11H2,1-4H3,(H,22,25)/t19-,21-,24?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.13E+3	n/a	n/a	n/a	n/a	8.0	22
Istituto di Cristallografia					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 49: 5051-8 (2006) Article DOI: 10.1021/jm060293s BindingDB Entry DOI: 10.7270/Q2DN439P
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM11691 ((3aS,8aS)-1,3a,8-trimethyl-5-{[(4-methylphenyl)car...) Show SMILES [H][C@@]12N(C)c3ccc(OC(=O)Nc4ccc(C)cc4)cc3[C@]1(C)CC[N+]2(C)[O-] |r| Show InChI InChI=1S/C21H25N3O3/c1-14-5-7-15(8-6-14)22-20(25)27-16-9-10-18-17(13-16)21(2)11-12-24(4,26)19(21)23(18)3/h5-10,13,19H,11-12H2,1-4H3,(H,22,25)/t19-,21-,24?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.61E+3	n/a	n/a	n/a	n/a	8.0	22
Istituto di Cristallografia					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 49: 5051-8 (2006) Article DOI: 10.1021/jm060293s BindingDB Entry DOI: 10.7270/Q2DN439P
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM11687 ((3aS,8aS)-1,3a,8-trimethyl-1-oxido-5-({[2-(propan-...) Show SMILES [H][C@@]12N(C)c3ccc(OC(=O)Nc4ccccc4C(C)C)cc3[C@]1(C)CC[N+]2(C)[O-] |r| Show InChI InChI=1S/C23H29N3O3/c1-15(2)17-8-6-7-9-19(17)24-22(27)29-16-10-11-20-18(14-16)23(3)12-13-26(5,28)21(23)25(20)4/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21-,23-,26?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.38E+3	n/a	n/a	n/a	n/a	8.0	22
Istituto di Cristallografia					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 49: 5051-8 (2006) Article DOI: 10.1021/jm060293s BindingDB Entry DOI: 10.7270/Q2DN439P
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM11688 ((3aS,8aS)-1,3a,8-trimethyl-1-oxido-5-{[(2-propylph...) Show SMILES [H][C@@]12N(C)c3ccc(OC(=O)Nc4ccccc4CCC)cc3[C@]1(C)CC[N+]2(C)[O-] |r| Show InChI InChI=1S/C23H29N3O3/c1-5-8-16-9-6-7-10-19(16)24-22(27)29-17-11-12-20-18(15-17)23(2)13-14-26(4,28)21(23)25(20)3/h6-7,9-12,15,21H,5,8,13-14H2,1-4H3,(H,24,27)/t21-,23-,26?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.44E+3	n/a	n/a	n/a	n/a	8.0	22
Istituto di Cristallografia					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 49: 5051-8 (2006) Article DOI: 10.1021/jm060293s BindingDB Entry DOI: 10.7270/Q2DN439P
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM11693 ((3aS,8aS)-5-{[(3,5-dimethylphenyl)carbamoyl]oxy}-1...) Show SMILES [H][C@@]12N(C)c3ccc(OC(=O)Nc4cc(C)cc(C)c4)cc3[C@]1(C)CC[N+]2(C)[O-] |r| Show InChI InChI=1S/C22H27N3O3/c1-14-10-15(2)12-16(11-14)23-21(26)28-17-6-7-19-18(13-17)22(3)8-9-25(5,27)20(22)24(19)4/h6-7,10-13,20H,8-9H2,1-5H3,(H,23,26)/t20-,22-,25?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.58E+3	n/a	n/a	n/a	n/a	8.0	22
Istituto di Cristallografia					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 49: 5051-8 (2006) Article DOI: 10.1021/jm060293s BindingDB Entry DOI: 10.7270/Q2DN439P
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM11690 ((3aS,8aS)-5-{[(3-ethylphenyl)carbamoyl]oxy}-1,3a,8...) Show SMILES [H][C@@]12N(C)c3ccc(OC(=O)Nc4cccc(CC)c4)cc3[C@]1(C)CC[N+]2(C)[O-] |r| Show InChI InChI=1S/C22H27N3O3/c1-5-15-7-6-8-16(13-15)23-21(26)28-17-9-10-19-18(14-17)22(2)11-12-25(4,27)20(22)24(19)3/h6-10,13-14,20H,5,11-12H2,1-4H3,(H,23,26)/t20-,22-,25?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.80E+3	n/a	n/a	n/a	n/a	8.0	22
Istituto di Cristallografia					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 49: 5051-8 (2006) Article DOI: 10.1021/jm060293s BindingDB Entry DOI: 10.7270/Q2DN439P
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM11692 ((3aS,8aS)-5-{[(2,6-dimethylphenyl)carbamoyl]oxy}-1...) Show SMILES [H][C@@]12N(C)c3ccc(OC(=O)Nc4c(C)cccc4C)cc3[C@]1(C)CC[N+]2(C)[O-] |r| Show InChI InChI=1S/C22H27N3O3/c1-14-7-6-8-15(2)19(14)23-21(26)28-16-9-10-18-17(13-16)22(3)11-12-25(5,27)20(22)24(18)4/h6-10,13,20H,11-12H2,1-5H3,(H,23,26)/t20-,22-,25?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.86E+5	n/a	n/a	n/a	n/a	8.0	22
Istituto di Cristallografia					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 49: 5051-8 (2006) Article DOI: 10.1021/jm060293s BindingDB Entry DOI: 10.7270/Q2DN439P
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM11682 (2,3-dihydroxybutanedioic acid; 3-[(1S)-1-(dimethyl...) Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C |r| Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.87E+5	n/a	n/a	n/a	n/a	8.0	22
Istituto di Cristallografia					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 49: 5051-8 (2006) Article DOI: 10.1021/jm060293s BindingDB Entry DOI: 10.7270/Q2DN439P
					More data for this Ligand-Target Pair