Compile Data Set for Download or QSAR

Found 7 hits with Last Name = 'reubroycharoen' and Initial = 'p'   

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))	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 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	PDB Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Khon Kaen University Curated by ChEMBL					Assay Description Inhibition of BuChE in human serum using butyrylthiocholine iodide as substrate measured every 30s for 5 mins by Ellman's spectrophotometric method				Eur J Med Chem 75: 21-30 (2014) Article DOI: 10.1016/j.ejmech.2014.01.020 BindingDB Entry DOI: 10.7270/Q2DV1NVD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (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 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 Article PubMed	n/a	n/a	1.58E+4	n/a	n/a	n/a	n/a	n/a	n/a
Khon Kaen University Curated by ChEMBL					Assay Description Inhibition of BuChE in human serum using butyrylthiocholine iodide as substrate measured every 30s for 5 mins by Ellman's spectrophotometric method				Eur J Med Chem 75: 21-30 (2014) Article DOI: 10.1016/j.ejmech.2014.01.020 BindingDB Entry DOI: 10.7270/Q2DV1NVD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50496396 (CHEMBL3127382) Show SMILES CC(C)=CCc1c(O)c(\C=N\CCCCCNc2c3CCCCc3nc3ccccc23)cc2c3ccccc3[nH]c12 |(14.18,-18.87,;15.51,-18.09,;16.84,-18.87,;15.51,-16.56,;16.84,-15.79,;16.84,-14.25,;15.51,-13.48,;14.18,-14.25,;15.51,-11.93,;14.18,-11.17,;14.18,-9.63,;12.84,-8.86,;11.51,-9.63,;10.18,-8.86,;8.84,-9.63,;7.51,-8.86,;6.17,-9.63,;4.84,-8.86,;4.84,-7.32,;6.17,-6.54,;6.17,-5,;4.84,-4.24,;3.51,-5,;3.51,-6.54,;2.17,-7.32,;2.17,-8.86,;.84,-9.62,;.84,-11.16,;2.17,-11.93,;3.51,-11.16,;3.51,-9.62,;16.84,-11.17,;18.18,-11.93,;19.64,-11.46,;20.27,-10.05,;21.8,-9.89,;22.71,-11.14,;22.08,-12.54,;20.55,-12.7,;19.64,-13.95,;18.18,-13.48,)| Show InChI InChI=1S/C36H40N4O/c1-24(2)18-19-29-35-30(26-12-4-7-15-31(26)40-35)22-25(36(29)41)23-37-20-10-3-11-21-38-34-27-13-5-8-16-32(27)39-33-17-9-6-14-28(33)34/h4-5,7-8,12-13,15-16,18,22-23,40-41H,3,6,9-11,14,17,19-21H2,1-2H3,(H,38,39)/b37-23+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.94E+4	n/a	n/a	n/a	n/a	n/a	n/a
Khon Kaen University Curated by ChEMBL					Assay Description Inhibition of BuChE in human serum using butyrylthiocholine iodide as substrate measured every 30s for 5 mins by Ellman's spectrophotometric method				Eur J Med Chem 75: 21-30 (2014) Article DOI: 10.1016/j.ejmech.2014.01.020 BindingDB Entry DOI: 10.7270/Q2DV1NVD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50496393 (CHEMBL3127381) Show SMILES COc1ccc2c(c1)[nH]c1c(CC=C(C)C)c(O)c(\C=N\CCCCCNc3c4CCCCc4nc4ccccc34)cc21 |(24.83,-9.56,;24.24,-10.98,;22.71,-11.14,;21.8,-9.89,;20.27,-10.05,;19.64,-11.46,;20.55,-12.7,;22.08,-12.54,;19.64,-13.95,;18.18,-13.48,;16.84,-14.25,;16.84,-15.79,;15.51,-16.56,;15.51,-18.09,;14.18,-18.87,;16.84,-18.87,;15.51,-13.48,;14.18,-14.25,;15.51,-11.93,;14.18,-11.17,;14.18,-9.63,;12.84,-8.86,;11.51,-9.63,;10.18,-8.86,;8.84,-9.63,;7.51,-8.86,;6.17,-9.63,;4.84,-8.86,;4.84,-7.32,;6.17,-6.54,;6.17,-5,;4.84,-4.24,;3.51,-5,;3.51,-6.54,;2.17,-7.32,;2.17,-8.86,;.84,-9.62,;.84,-11.16,;2.17,-11.93,;3.51,-11.16,;3.51,-9.62,;16.84,-11.17,;18.18,-11.93,)| Show InChI InChI=1S/C37H42N4O2/c1-24(2)15-17-30-36-31(27-18-16-26(43-3)22-34(27)41-36)21-25(37(30)42)23-38-19-9-4-10-20-39-35-28-11-5-7-13-32(28)40-33-14-8-6-12-29(33)35/h5,7,11,13,15-16,18,21-23,41-42H,4,6,8-10,12,14,17,19-20H2,1-3H3,(H,39,40)/b38-23+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.21E+4	n/a	n/a	n/a	n/a	n/a	n/a
Khon Kaen University Curated by ChEMBL					Assay Description Inhibition of BuChE in human serum using butyrylthiocholine iodide as substrate measured every 30s for 5 mins by Ellman's spectrophotometric method				Eur J Med Chem 75: 21-30 (2014) Article DOI: 10.1016/j.ejmech.2014.01.020 BindingDB Entry DOI: 10.7270/Q2DV1NVD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50496394 (CHEMBL3127383) Show SMILES COc1ccc2c(c1)[nH]c1c(CC=C(C)C)c(O)c(\C=N\CCCNc3c4CCCCc4nc4ccccc34)cc21 |(24.86,-9.57,;24.24,-10.98,;22.71,-11.14,;21.8,-9.89,;20.27,-10.05,;19.64,-11.46,;20.55,-12.7,;22.08,-12.54,;19.64,-13.95,;18.18,-13.48,;16.84,-14.25,;16.84,-15.79,;15.51,-16.56,;15.51,-18.09,;14.18,-18.87,;16.84,-18.87,;15.51,-13.48,;14.18,-14.25,;15.51,-11.93,;14.18,-11.17,;14.18,-9.63,;12.84,-8.86,;11.51,-9.63,;10.18,-8.86,;8.84,-9.63,;7.51,-8.86,;7.51,-7.32,;8.84,-6.54,;8.84,-5,;7.51,-4.23,;6.17,-5,;6.17,-6.54,;4.84,-7.32,;4.84,-8.86,;3.51,-9.63,;3.51,-11.17,;4.84,-11.93,;6.17,-11.17,;6.17,-9.63,;16.84,-11.17,;18.18,-11.93,)| Show InChI InChI=1S/C35H38N4O2/c1-22(2)13-15-28-34-29(25-16-14-24(41-3)20-32(25)39-34)19-23(35(28)40)21-36-17-8-18-37-33-26-9-4-6-11-30(26)38-31-12-7-5-10-27(31)33/h4,6,9,11,13-14,16,19-21,39-40H,5,7-8,10,12,15,17-18H2,1-3H3,(H,37,38)/b36-21+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.43E+4	n/a	n/a	n/a	n/a	n/a	n/a
Khon Kaen University Curated by ChEMBL					Assay Description Inhibition of BuChE in human serum using butyrylthiocholine iodide as substrate measured every 30s for 5 mins by Ellman's spectrophotometric method				Eur J Med Chem 75: 21-30 (2014) Article DOI: 10.1016/j.ejmech.2014.01.020 BindingDB Entry DOI: 10.7270/Q2DV1NVD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50496395 (7-Methoxyheptaphylline | CHEBI:69928 | CHEMBL46427...) Show SMILES COc1ccc2c(c1)[nH]c1c(CC=C(C)C)c(O)c(C=O)cc21 |(10.82,.97,;11.43,-.44,;12.96,-.61,;13.88,.63,;15.4,.46,;16.02,-.95,;15.1,-2.19,;13.57,-2.02,;16,-3.45,;17.48,-2.98,;18.81,-3.77,;18.8,-5.3,;20.13,-6.08,;20.12,-7.62,;21.45,-8.39,;18.79,-8.38,;20.16,-3,;21.49,-3.77,;20.16,-1.45,;21.5,-.68,;22.83,-1.45,;18.83,-.67,;17.49,-1.44,)| Show InChI InChI=1S/C19H19NO3/c1-11(2)4-6-15-18-16(8-12(10-21)19(15)22)14-7-5-13(23-3)9-17(14)20-18/h4-5,7-10,20,22H,6H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Khon Kaen University Curated by ChEMBL					Assay Description Inhibition of BuChE in human serum using butyrylthiocholine iodide as substrate measured every 30s for 5 mins by Ellman's spectrophotometric method				Eur J Med Chem 75: 21-30 (2014) Article DOI: 10.1016/j.ejmech.2014.01.020 BindingDB Entry DOI: 10.7270/Q2DV1NVD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50496392 (CHEBI:69927 | Heptaphylline) Show SMILES CC(C)=CCc1c(O)c(C=O)cc2c1[nH]c1ccccc21 |(8.72,-15.63,;10.07,-14.9,;11.38,-15.7,;10.11,-13.36,;11.47,-12.63,;11.51,-11.09,;10.18,-10.26,;8.82,-10.98,;10.22,-8.75,;8.9,-7.95,;8.92,-6.41,;11.57,-8.01,;12.89,-8.8,;12.85,-10.34,;14.31,-10.85,;15.24,-9.62,;16.78,-9.49,;17.44,-8.09,;16.54,-6.82,;15.01,-6.95,;14.36,-8.35,)| Show InChI InChI=1S/C18H17NO2/c1-11(2)7-8-14-17-15(9-12(10-20)18(14)21)13-5-3-4-6-16(13)19-17/h3-7,9-10,19,21H,8H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Khon Kaen University Curated by ChEMBL					Assay Description Inhibition of BuChE in human serum using butyrylthiocholine iodide as substrate measured every 30s for 5 mins by Ellman's spectrophotometric method				Eur J Med Chem 75: 21-30 (2014) Article DOI: 10.1016/j.ejmech.2014.01.020 BindingDB Entry DOI: 10.7270/Q2DV1NVD
					More data for this Ligand-Target Pair