Compile Data Set for Download or QSAR

Found 30 hits with Last Name = 'dutta' and Initial = 'd'   

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
Sigma intracellular receptor 2 (Homo sapiens (Human))	BDBM50606398 (ML-246 | Metarrestin | Ml-246) Show SMILES O[C@H]1CC[C@@H](CC1)n1cnc2n(Cc3ccccc3)c(c(-c3ccccc3)c2c1=N)-c1ccccc1 |wU:4.7,wD:1.0,(20.99,-11.86,;22.33,-11.09,;23.66,-11.86,;25,-11.09,;25,-9.55,;23.66,-8.78,;22.33,-9.55,;26.33,-8.78,;26.33,-7.24,;27.66,-6.47,;29,-7.24,;30.46,-6.76,;30.94,-5.3,;29.91,-4.15,;30.38,-2.69,;29.35,-1.55,;27.85,-1.87,;27.37,-3.33,;28.4,-4.47,;31.37,-8.01,;30.46,-9.26,;30.94,-10.72,;32.44,-11.04,;32.92,-12.5,;31.89,-13.65,;30.38,-13.33,;29.91,-11.86,;29,-8.78,;27.66,-9.55,;27.66,-11.09,;32.91,-8.01,;33.68,-6.68,;35.22,-6.68,;35.99,-8.01,;35.22,-9.34,;33.68,-9.34,)| Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	244	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00204 BindingDB Entry DOI: 10.7270/Q2FN1B9R
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50606398 (ML-246 | Metarrestin | Ml-246) Show SMILES O[C@H]1CC[C@@H](CC1)n1cnc2n(Cc3ccccc3)c(c(-c3ccccc3)c2c1=N)-c1ccccc1 |wU:4.7,wD:1.0,(20.99,-11.86,;22.33,-11.09,;23.66,-11.86,;25,-11.09,;25,-9.55,;23.66,-8.78,;22.33,-9.55,;26.33,-8.78,;26.33,-7.24,;27.66,-6.47,;29,-7.24,;30.46,-6.76,;30.94,-5.3,;29.91,-4.15,;30.38,-2.69,;29.35,-1.55,;27.85,-1.87,;27.37,-3.33,;28.4,-4.47,;31.37,-8.01,;30.46,-9.26,;30.94,-10.72,;32.44,-11.04,;32.92,-12.5,;31.89,-13.65,;30.38,-13.33,;29.91,-11.86,;29,-8.78,;27.66,-9.55,;27.66,-11.09,;32.91,-8.01,;33.68,-6.68,;35.22,-6.68,;35.99,-8.01,;35.22,-9.34,;33.68,-9.34,)| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	1.22E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00204 BindingDB Entry DOI: 10.7270/Q2FN1B9R
					More data for this Ligand-Target Pair
Alpha-1D adrenergic receptor (Homo sapiens (Human))	BDBM50606398 (ML-246 | Metarrestin | Ml-246) Show SMILES O[C@H]1CC[C@@H](CC1)n1cnc2n(Cc3ccccc3)c(c(-c3ccccc3)c2c1=N)-c1ccccc1 |wU:4.7,wD:1.0,(20.99,-11.86,;22.33,-11.09,;23.66,-11.86,;25,-11.09,;25,-9.55,;23.66,-8.78,;22.33,-9.55,;26.33,-8.78,;26.33,-7.24,;27.66,-6.47,;29,-7.24,;30.46,-6.76,;30.94,-5.3,;29.91,-4.15,;30.38,-2.69,;29.35,-1.55,;27.85,-1.87,;27.37,-3.33,;28.4,-4.47,;31.37,-8.01,;30.46,-9.26,;30.94,-10.72,;32.44,-11.04,;32.92,-12.5,;31.89,-13.65,;30.38,-13.33,;29.91,-11.86,;29,-8.78,;27.66,-9.55,;27.66,-11.09,;32.91,-8.01,;33.68,-6.68,;35.22,-6.68,;35.99,-8.01,;35.22,-9.34,;33.68,-9.34,)| Show InChI	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	3.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00204 BindingDB Entry DOI: 10.7270/Q2FN1B9R
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50606398 (ML-246 | Metarrestin | Ml-246) Show SMILES O[C@H]1CC[C@@H](CC1)n1cnc2n(Cc3ccccc3)c(c(-c3ccccc3)c2c1=N)-c1ccccc1 |wU:4.7,wD:1.0,(20.99,-11.86,;22.33,-11.09,;23.66,-11.86,;25,-11.09,;25,-9.55,;23.66,-8.78,;22.33,-9.55,;26.33,-8.78,;26.33,-7.24,;27.66,-6.47,;29,-7.24,;30.46,-6.76,;30.94,-5.3,;29.91,-4.15,;30.38,-2.69,;29.35,-1.55,;27.85,-1.87,;27.37,-3.33,;28.4,-4.47,;31.37,-8.01,;30.46,-9.26,;30.94,-10.72,;32.44,-11.04,;32.92,-12.5,;31.89,-13.65,;30.38,-13.33,;29.91,-11.86,;29,-8.78,;27.66,-9.55,;27.66,-11.09,;32.91,-8.01,;33.68,-6.68,;35.22,-6.68,;35.99,-8.01,;35.22,-9.34,;33.68,-9.34,)| Show InChI	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	3.41E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00204 BindingDB Entry DOI: 10.7270/Q2FN1B9R
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50606398 (ML-246 | Metarrestin | Ml-246) Show SMILES O[C@H]1CC[C@@H](CC1)n1cnc2n(Cc3ccccc3)c(c(-c3ccccc3)c2c1=N)-c1ccccc1 |wU:4.7,wD:1.0,(20.99,-11.86,;22.33,-11.09,;23.66,-11.86,;25,-11.09,;25,-9.55,;23.66,-8.78,;22.33,-9.55,;26.33,-8.78,;26.33,-7.24,;27.66,-6.47,;29,-7.24,;30.46,-6.76,;30.94,-5.3,;29.91,-4.15,;30.38,-2.69,;29.35,-1.55,;27.85,-1.87,;27.37,-3.33,;28.4,-4.47,;31.37,-8.01,;30.46,-9.26,;30.94,-10.72,;32.44,-11.04,;32.92,-12.5,;31.89,-13.65,;30.38,-13.33,;29.91,-11.86,;29,-8.78,;27.66,-9.55,;27.66,-11.09,;32.91,-8.01,;33.68,-6.68,;35.22,-6.68,;35.99,-8.01,;35.22,-9.34,;33.68,-9.34,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	3.56E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00204 BindingDB Entry DOI: 10.7270/Q2FN1B9R
					More data for this Ligand-Target Pair
Low molecular weight protein-tyrosine phosphatase A (Mycobacterium tuberculosis)	BDBM50331863 (6-(4-Hydroxy-benzyl)-9-(phenyl-phenylamino-methyl)...) Show SMILES Oc1ccc(C[C@@H]2NC(=O)[C@H](CNC(=O)CNC2=O)[C@@H](Nc2ccccc2)c2ccccc2)cc1 |r| Show InChI InChI=1S/C27H28N4O4/c32-21-13-11-18(12-14-21)15-23-27(35)29-17-24(33)28-16-22(26(34)31-23)25(19-7-3-1-4-8-19)30-20-9-5-2-6-10-20/h1-14,22-23,25,30,32H,15-17H2,(H,28,33)(H,29,35)(H,31,34)/t22-,23+,25+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis recombinant protein tyrosine phosphatase A by Lineweaver-Burk plot analysis				Bioorg Med Chem 18: 8365-73 (2010) Article DOI: 10.1016/j.bmc.2010.09.052 BindingDB Entry DOI: 10.7270/Q28S4Q5G
					More data for this Ligand-Target Pair
Low molecular weight protein-tyrosine phosphatase A (Mycobacterium tuberculosis)	BDBM50345500 (6-oxo-1,2,9,10-tetradehydro-3,4,5,6-tetrahydro-5-b...) Show SMILES OC(=O)C1=C/C#Cc2ccccc2C#CCCNC\1=O |t:3| Show InChI InChI=1S/C16H11NO3/c18-15-14(16(19)20)10-5-9-13-7-2-1-6-12(13)8-3-4-11-17-15/h1-2,6-7,10H,4,11H2,(H,17,18)(H,19,20)/b14-10+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.25E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
India Institute of Technology Curated by ChEMBL					Assay Description Non-competitive inhibition of Mycobacterium tuberculosis PTPA using p-nitrophenyl phosphate as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 19: 3274-9 (2011) Article DOI: 10.1016/j.bmc.2011.03.024 BindingDB Entry DOI: 10.7270/Q2XP759N
					More data for this Ligand-Target Pair
Low molecular weight protein-tyrosine phosphatase A (Mycobacterium tuberculosis)	BDBM50331859 (4,9-Dioxo-3-(phenyl-phenylamino-methyl)-[1,5]diazo...) Show SMILES OC(=O)[C@H]1CCC(=O)NC[C@H]([C@@H](Nc2ccccc2)c2ccccc2)C(=O)N1 |r| Show InChI InChI=1S/C21H23N3O4/c25-18-12-11-17(21(27)28)24-20(26)16(13-22-18)19(14-7-3-1-4-8-14)23-15-9-5-2-6-10-15/h1-10,16-17,19,23H,11-13H2,(H,22,25)(H,24,26)(H,27,28)/t16-,17-,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	3.63E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis recombinant protein tyrosine phosphatase A by Lineweaver-Burk plot analysis				Bioorg Med Chem 18: 8365-73 (2010) Article DOI: 10.1016/j.bmc.2010.09.052 BindingDB Entry DOI: 10.7270/Q28S4Q5G
					More data for this Ligand-Target Pair
Low molecular weight protein-tyrosine phosphatase A (Mycobacterium tuberculosis)	BDBM50331860 (9-(Phenyl-phenylamino-methyl)-[1,4,7]triazecane-2,...) Show SMILES O=C1CNC(=O)CNC(=O)[C@H](CN1)[C@@H](Nc1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C20H22N4O3/c25-17-12-22-18(26)13-23-20(27)16(11-21-17)19(14-7-3-1-4-8-14)24-15-9-5-2-6-10-15/h1-10,16,19,24H,11-13H2,(H,21,25)(H,22,26)(H,23,27)/t16-,19+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.55E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis recombinant protein tyrosine phosphatase A by Lineweaver-Burk plot analysis				Bioorg Med Chem 18: 8365-73 (2010) Article DOI: 10.1016/j.bmc.2010.09.052 BindingDB Entry DOI: 10.7270/Q28S4Q5G
					More data for this Ligand-Target Pair
Low molecular weight protein-tyrosine phosphatase A (Mycobacterium tuberculosis)	BDBM50345501 (CHEMBL1784317 | rac-6-oxo-1,2,3,4,5,6,7,8,9,10-dec...) Show SMILES OC(=O)C1CCCc2ccccc2CCCCNC1=O Show InChI InChI=1S/C16H21NO3/c18-15-14(16(19)20)10-5-9-13-7-2-1-6-12(13)8-3-4-11-17-15/h1-2,6-7,14H,3-5,8-11H2,(H,17,18)(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.01E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
India Institute of Technology Curated by ChEMBL					Assay Description Non-competitive inhibition of Mycobacterium tuberculosis PTPA using p-nitrophenyl phosphate as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 19: 3274-9 (2011) Article DOI: 10.1016/j.bmc.2011.03.024 BindingDB Entry DOI: 10.7270/Q2XP759N
					More data for this Ligand-Target Pair
Low molecular weight protein-tyrosine phosphatase A (Mycobacterium tuberculosis)	BDBM50331858 (6-(Phenyl-phenylamino-methyl)-[1,4]diazepane-2,5-d...) Show SMILES O=C1CNC(=O)[C@H](CN1)[C@@H](Nc1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C18H19N3O2/c22-16-12-20-18(23)15(11-19-16)17(13-7-3-1-4-8-13)21-14-9-5-2-6-10-14/h1-10,15,17,21H,11-12H2,(H,19,22)(H,20,23)/t15-,17+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis recombinant protein tyrosine phosphatase A by Lineweaver-Burk plot analysis				Bioorg Med Chem 18: 8365-73 (2010) Article DOI: 10.1016/j.bmc.2010.09.052 BindingDB Entry DOI: 10.7270/Q28S4Q5G
					More data for this Ligand-Target Pair
Low molecular weight protein-tyrosine phosphatase A (Mycobacterium tuberculosis)	BDBM50331864 (3,6,9-Trimethyl-12-(phenyl-phenylamino-methyl)-1,4...) Show SMILES C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CNC1=O)[C@@H](Nc1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C25H31N5O4/c1-15-22(31)26-14-20(25(34)29-17(3)24(33)28-16(2)23(32)27-15)21(18-10-6-4-7-11-18)30-19-12-8-5-9-13-19/h4-13,15-17,20-21,30H,14H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)(H,29,34)/t15-,16-,17-,20+,21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.99E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis recombinant protein tyrosine phosphatase A by Lineweaver-Burk plot analysis				Bioorg Med Chem 18: 8365-73 (2010) Article DOI: 10.1016/j.bmc.2010.09.052 BindingDB Entry DOI: 10.7270/Q28S4Q5G
					More data for this Ligand-Target Pair
Low molecular weight protein-tyrosine phosphatase A (Mycobacterium tuberculosis)	BDBM50331861 (9-(Furan-2-yl-phenylamino-methyl)-[1,4,7]triazecan...) Show SMILES O=C1CNC(=O)CNC(=O)[C@H](CN1)[C@@H](Nc1ccccc1)c1ccco1 |r| Show InChI InChI=1S/C18H20N4O4/c23-15-10-20-16(24)11-21-18(25)13(9-19-15)17(14-7-4-8-26-14)22-12-5-2-1-3-6-12/h1-8,13,17,22H,9-11H2,(H,19,23)(H,20,24)(H,21,25)/t13-,17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.15E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis recombinant protein tyrosine phosphatase A by Lineweaver-Burk plot analysis				Bioorg Med Chem 18: 8365-73 (2010) Article DOI: 10.1016/j.bmc.2010.09.052 BindingDB Entry DOI: 10.7270/Q28S4Q5G
					More data for this Ligand-Target Pair
Low molecular weight protein-tyrosine phosphatase A (Mycobacterium tuberculosis)	BDBM50331862 (3,6-Dimethyl-9-(phenyl-phenylamino-methyl)-[1,4,7]...) Show SMILES C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CNC1=O)[C@@H](Nc1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C22H26N4O3/c1-14-20(27)23-13-18(22(29)25-15(2)21(28)24-14)19(16-9-5-3-6-10-16)26-17-11-7-4-8-12-17/h3-12,14-15,18-19,26H,13H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t14-,15-,18+,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.20E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis recombinant protein tyrosine phosphatase A by Lineweaver-Burk plot analysis				Bioorg Med Chem 18: 8365-73 (2010) Article DOI: 10.1016/j.bmc.2010.09.052 BindingDB Entry DOI: 10.7270/Q28S4Q5G
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50206892 (CHEMBL3948489) Show SMILES Brc1ccc(\C=C2\CNCC3=C2N=C2SC=C(N2C3c2ccc(Br)cc2)c2ccc3ccccc3c2)cc1 |c:10,16,t:13| Show InChI InChI=1S/C32H23Br2N3S/c33-26-11-5-20(6-12-26)15-25-17-35-18-28-30(25)36-32-37(31(28)22-9-13-27(34)14-10-22)29(19-38-32)24-8-7-21-3-1-2-4-23(21)16-24/h1-16,19,31,35H,17-18H2/b25-15-	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	730	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) assessed as reduction in formation of 5-thio-2-nitrobenzoate from acetylthiocholine iodide preinc...				Bioorg Med Chem Lett 27: 228-231 (2017) Article DOI: 10.1016/j.bmcl.2016.11.065 BindingDB Entry DOI: 10.7270/Q28054MQ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50206895 (CHEMBL3983017) Show SMILES Brc1ccc(\C=C2/CN(Cc3ccc4ccccc4c3)C\C(=C/c3ccc(Br)cc3)C2=O)cc1 Show InChI InChI=1S/C30H23Br2NO/c31-28-11-6-21(7-12-28)15-26-19-33(18-23-5-10-24-3-1-2-4-25(24)17-23)20-27(30(26)34)16-22-8-13-29(32)14-9-22/h1-17H,18-20H2/b26-15+,27-16+	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	830	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) assessed as reduction in formation of 5-thio-2-nitrobenzoate from acetylthiocholine iodide preinc...				Bioorg Med Chem Lett 27: 228-231 (2017) Article DOI: 10.1016/j.bmcl.2016.11.065 BindingDB Entry DOI: 10.7270/Q28054MQ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50206890 (CHEMBL3910830) Show SMILES Cc1ccc(\C=C2\CNCC3=C2N=C2SC=C(N2C3c2ccc(C)cc2)c2ccc3ccccc3c2)cc1 |c:10,16,t:13| Show InChI InChI=1S/C34H29N3S/c1-22-7-11-24(12-8-22)17-29-19-35-20-30-32(29)36-34-37(33(30)26-13-9-23(2)10-14-26)31(21-38-34)28-16-15-25-5-3-4-6-27(25)18-28/h3-18,21,33,35H,19-20H2,1-2H3/b29-17-	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	980	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) assessed as reduction in formation of 5-thio-2-nitrobenzoate from acetylthiocholine iodide preinc...				Bioorg Med Chem Lett 27: 228-231 (2017) Article DOI: 10.1016/j.bmcl.2016.11.065 BindingDB Entry DOI: 10.7270/Q28054MQ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50206891 (CHEMBL3921785) Show SMILES Cc1ccc(cc1)C1=CSC2=NC3=C(CNC\C3=C\c3ccc(Br)cc3)C(N12)c1ccc(Br)cc1 |t:8,11,13| Show InChI InChI=1S/C29H23Br2N3S/c1-18-2-6-20(7-3-18)26-17-35-29-33-27-22(14-19-4-10-23(30)11-5-19)15-32-16-25(27)28(34(26)29)21-8-12-24(31)13-9-21/h2-14,17,28,32H,15-16H2,1H3/b22-14-	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	1.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) assessed as reduction in formation of 5-thio-2-nitrobenzoate from acetylthiocholine iodide preinc...				Bioorg Med Chem Lett 27: 228-231 (2017) Article DOI: 10.1016/j.bmcl.2016.11.065 BindingDB Entry DOI: 10.7270/Q28054MQ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50206897 (CHEMBL3945423) Show SMILES Cc1ccc(cc1)C1=CSC2=NC3=C(CNC\C3=C\c3ccc(Cl)cc3)C(N12)c1ccc(Cl)cc1 |t:8,11,13| Show InChI InChI=1S/C29H23Cl2N3S/c1-18-2-6-20(7-3-18)26-17-35-29-33-27-22(14-19-4-10-23(30)11-5-19)15-32-16-25(27)28(34(26)29)21-8-12-24(31)13-9-21/h2-14,17,28,32H,15-16H2,1H3/b22-14-	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	1.09E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) assessed as reduction in formation of 5-thio-2-nitrobenzoate from acetylthiocholine iodide preinc...				Bioorg Med Chem Lett 27: 228-231 (2017) Article DOI: 10.1016/j.bmcl.2016.11.065 BindingDB Entry DOI: 10.7270/Q28054MQ
					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	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) assessed as reduction in formation of 5-thio-2-nitrobenzoate from acetylthiocholine iodide preinc...				Bioorg Med Chem Lett 27: 228-231 (2017) Article DOI: 10.1016/j.bmcl.2016.11.065 BindingDB Entry DOI: 10.7270/Q28054MQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50206885 (CHEMBL3930722) Show SMILES Clc1ccc(\C=C2\CNCC3=C2N=C2SC=C(N2C3c2ccc(Cl)cc2)c2ccc3ccccc3c2)cc1 |c:10,16,t:13| Show InChI InChI=1S/C32H23Cl2N3S/c33-26-11-5-20(6-12-26)15-25-17-35-18-28-30(25)36-32-37(31(28)22-9-13-27(34)14-10-22)29(19-38-32)24-8-7-21-3-1-2-4-23(21)16-24/h1-16,19,31,35H,17-18H2/b25-15-	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	1.35E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) assessed as reduction in formation of 5-thio-2-nitrobenzoate from acetylthiocholine iodide preinc...				Bioorg Med Chem Lett 27: 228-231 (2017) Article DOI: 10.1016/j.bmcl.2016.11.065 BindingDB Entry DOI: 10.7270/Q28054MQ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50206896 (CHEMBL3958208) Show SMILES Brc1ccc(\C=C2\CNCC3=C2N=C2SC=C(N2C3c2ccc(Br)cc2)c2ccccc2)cc1 |c:10,16,t:13| Show InChI InChI=1S/C28H21Br2N3S/c29-22-10-6-18(7-11-22)14-21-15-31-16-24-26(21)32-28-33(27(24)20-8-12-23(30)13-9-20)25(17-34-28)19-4-2-1-3-5-19/h1-14,17,27,31H,15-16H2/b21-14-	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	1.48E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) assessed as reduction in formation of 5-thio-2-nitrobenzoate from acetylthiocholine iodide preinc...				Bioorg Med Chem Lett 27: 228-231 (2017) Article DOI: 10.1016/j.bmcl.2016.11.065 BindingDB Entry DOI: 10.7270/Q28054MQ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50206889 (CHEMBL3928840) Show SMILES Cc1ccc(\C=C2/CN(Cc3ccc4ccccc4c3)C\C(=C/c3ccc(C)cc3)C2=O)cc1 Show InChI InChI=1S/C32H29NO/c1-23-7-11-25(12-8-23)17-30-21-33(20-27-15-16-28-5-3-4-6-29(28)19-27)22-31(32(30)34)18-26-13-9-24(2)10-14-26/h3-19H,20-22H2,1-2H3/b30-17+,31-18+	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	1.59E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) assessed as reduction in formation of 5-thio-2-nitrobenzoate from acetylthiocholine iodide preinc...				Bioorg Med Chem Lett 27: 228-231 (2017) Article DOI: 10.1016/j.bmcl.2016.11.065 BindingDB Entry DOI: 10.7270/Q28054MQ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50206893 (CHEMBL3901794) Show SMILES Cc1ccc(\C=C2\CNCC3=C2N=C2SC=C(N2C3c2ccc(C)cc2)c2ccc(C)cc2)cc1 |c:10,16,t:13| Show InChI InChI=1S/C31H29N3S/c1-20-4-10-23(11-5-20)16-26-17-32-18-27-29(26)33-31-34(30(27)25-14-8-22(3)9-15-25)28(19-35-31)24-12-6-21(2)7-13-24/h4-16,19,30,32H,17-18H2,1-3H3/b26-16-	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	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) assessed as reduction in formation of 5-thio-2-nitrobenzoate from acetylthiocholine iodide preinc...				Bioorg Med Chem Lett 27: 228-231 (2017) Article DOI: 10.1016/j.bmcl.2016.11.065 BindingDB Entry DOI: 10.7270/Q28054MQ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50206886 (CHEMBL3955393) Show SMILES O=C1\C(CN(Cc2ccc3ccccc3c2)C\C1=C/c1ccccc1)=C\c1ccccc1 Show InChI InChI=1S/C30H25NO/c32-30-28(17-23-9-3-1-4-10-23)21-31(22-29(30)18-24-11-5-2-6-12-24)20-25-15-16-26-13-7-8-14-27(26)19-25/h1-19H,20-22H2/b28-17+,29-18+	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	1.93E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) assessed as reduction in formation of 5-thio-2-nitrobenzoate from acetylthiocholine iodide preinc...				Bioorg Med Chem Lett 27: 228-231 (2017) Article DOI: 10.1016/j.bmcl.2016.11.065 BindingDB Entry DOI: 10.7270/Q28054MQ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50206894 (CHEMBL3972865) Show SMILES Cc1ccc(\C=C2\CNCC3=C2N=C2SC=C(N2C3c2ccc(C)cc2)c2ccc(Br)cc2)cc1 |c:10,16,t:13| Show InChI InChI=1S/C30H26BrN3S/c1-19-3-7-21(8-4-19)15-24-16-32-17-26-28(24)33-30-34(29(26)23-9-5-20(2)6-10-23)27(18-35-30)22-11-13-25(31)14-12-22/h3-15,18,29,32H,16-17H2,1-2H3/b24-15-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.27E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) assessed as reduction in formation of 5-thio-2-nitrobenzoate from acetylthiocholine iodide preinc...				Bioorg Med Chem Lett 27: 228-231 (2017) Article DOI: 10.1016/j.bmcl.2016.11.065 BindingDB Entry DOI: 10.7270/Q28054MQ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50206887 (CHEMBL3976003) Show SMILES Cc1cccc(CN2C\C(=C/c3ccccc3)C(=O)\C(C2)=C\c2ccccc2)c1 Show InChI InChI=1S/C27H25NO/c1-21-9-8-14-24(15-21)18-28-19-25(16-22-10-4-2-5-11-22)27(29)26(20-28)17-23-12-6-3-7-13-23/h2-17H,18-20H2,1H3/b25-16+,26-17+	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	3.18E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) assessed as reduction in formation of 5-thio-2-nitrobenzoate from acetylthiocholine iodide preinc...				Bioorg Med Chem Lett 27: 228-231 (2017) Article DOI: 10.1016/j.bmcl.2016.11.065 BindingDB Entry DOI: 10.7270/Q28054MQ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50206888 (CHEMBL3984034) Show SMILES Cc1ccc(\C=C2/CN(Cc3cccc(C)c3)C\C(=C/c3ccc(C)cc3)C2=O)cc1 Show InChI InChI=1S/C29H29NO/c1-21-7-11-24(12-8-21)16-27-19-30(18-26-6-4-5-23(3)15-26)20-28(29(27)31)17-25-13-9-22(2)10-14-25/h4-17H,18-20H2,1-3H3/b27-16+,28-17+	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	3.22E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Nebraska Medical Center Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase (unknown origin) assessed as reduction in formation of 5-thio-2-nitrobenzoate from acetylthiocholine iodide preinc...				Bioorg Med Chem Lett 27: 228-231 (2017) Article DOI: 10.1016/j.bmcl.2016.11.065 BindingDB Entry DOI: 10.7270/Q28054MQ
					More data for this Ligand-Target Pair
Low molecular weight protein-tyrosine phosphatase A (Mycobacterium tuberculosis)	BDBM50345500 (6-oxo-1,2,9,10-tetradehydro-3,4,5,6-tetrahydro-5-b...) Show SMILES OC(=O)C1=C/C#Cc2ccccc2C#CCCNC\1=O |t:3| Show InChI InChI=1S/C16H11NO3/c18-15-14(16(19)20)10-5-9-13-7-2-1-6-12(13)8-3-4-11-17-15/h1-2,6-7,10H,4,11H2,(H,17,18)(H,19,20)/b14-10+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+5	n/a	n/a	n/a	n/a	n/a	n/a
India Institute of Technology Curated by ChEMBL					Assay Description Non-competitive inhibition of Mycobacterium tuberculosis PTPA using p-nitrophenyl phosphate as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 19: 3274-9 (2011) Article DOI: 10.1016/j.bmc.2011.03.024 BindingDB Entry DOI: 10.7270/Q2XP759N
					More data for this Ligand-Target Pair
Low molecular weight protein-tyrosine phosphatase A (Mycobacterium tuberculosis)	BDBM50345501 (CHEMBL1784317 | rac-6-oxo-1,2,3,4,5,6,7,8,9,10-dec...) Show SMILES OC(=O)C1CCCc2ccccc2CCCCNC1=O Show InChI InChI=1S/C16H21NO3/c18-15-14(16(19)20)10-5-9-13-7-2-1-6-12(13)8-3-4-11-17-15/h1-2,6-7,14H,3-5,8-11H2,(H,17,18)(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.36E+5	n/a	n/a	n/a	n/a	n/a	n/a
India Institute of Technology Curated by ChEMBL					Assay Description Non-competitive inhibition of Mycobacterium tuberculosis PTPA using p-nitrophenyl phosphate as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 19: 3274-9 (2011) Article DOI: 10.1016/j.bmc.2011.03.024 BindingDB Entry DOI: 10.7270/Q2XP759N
					More data for this Ligand-Target Pair