Compile Data Set for Download or QSAR

Found 629 hits with Last Name = 'scipione' and Initial = 'l'   

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 (Electrophorus electricus (Electric eel))	BDBM50278990 (CHEMBL4164524) Show SMILES Clc1cc(NC(=O)OCCCCCNCc2ccccc2)cc(Cl)n1 Show InChI InChI=1S/C18H21Cl2N3O2/c19-16-11-15(12-17(20)23-16)22-18(24)25-10-6-2-5-9-21-13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,21H,2,5-6,9-10,13H2,(H,22,23,24)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza University of Rome Curated by ChEMBL					Assay Description Mixed inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured from 0.5 to 1.5 mins by Dixon plot analysis				Eur J Med Chem 141: 197-210 (2017) Article DOI: 10.1016/j.ejmech.2017.09.022 BindingDB Entry DOI: 10.7270/Q27083ZM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50278986 (CHEMBL4161860) Show SMILES Clc1cc(cc(Cl)n1)C(=O)NCCCCCCNCc1ccccc1 Show InChI InChI=1S/C19H23Cl2N3O/c20-17-12-16(13-18(21)24-17)19(25)23-11-7-2-1-6-10-22-14-15-8-4-3-5-9-15/h3-5,8-9,12-13,22H,1-2,6-7,10-11,14H2,(H,23,25)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	53	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza University of Rome Curated by ChEMBL					Assay Description Mixed inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured from 0.5 to 1.5 mins by Dixon plot analysis				Eur J Med Chem 141: 197-210 (2017) Article DOI: 10.1016/j.ejmech.2017.09.022 BindingDB Entry DOI: 10.7270/Q27083ZM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50278968 (CHEMBL4164186) Show SMILES Clc1cc(NC(=O)OCCCCCNCc2c[nH]c3ccccc23)cc(Cl)n1 Show InChI InChI=1S/C20H22Cl2N4O2/c21-18-10-15(11-19(22)26-18)25-20(27)28-9-5-1-4-8-23-12-14-13-24-17-7-3-2-6-16(14)17/h2-3,6-7,10-11,13,23-24H,1,4-5,8-9,12H2,(H,25,26,27)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	157	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza University of Rome Curated by ChEMBL					Assay Description Mixed inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured from 0.5 to 1.5 mins by Dixon plot analysis				Eur J Med Chem 141: 197-210 (2017) Article DOI: 10.1016/j.ejmech.2017.09.022 BindingDB Entry DOI: 10.7270/Q27083ZM
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50564589 (CHEMBL4783436) Show SMILES Cc1c(OCc2ccccc2)c(=O)ccn1CCCCCCNc1ccccn1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	182	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine BChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112350 BindingDB Entry DOI: 10.7270/Q25X2DP5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50278987 (CHEMBL4165299) Show SMILES Clc1cc(cc(Cl)n1)C(=O)NCCCCCCNCc1c[nH]c2ccccc12 Show InChI InChI=1S/C21H24Cl2N4O/c22-19-11-15(12-20(23)27-19)21(28)25-10-6-2-1-5-9-24-13-16-14-26-18-8-4-3-7-17(16)18/h3-4,7-8,11-12,14,24,26H,1-2,5-6,9-10,13H2,(H,25,28)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	205	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza University of Rome Curated by ChEMBL					Assay Description Mixed inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured from 0.5 to 1.5 mins by Dixon plot analysis				Eur J Med Chem 141: 197-210 (2017) Article DOI: 10.1016/j.ejmech.2017.09.022 BindingDB Entry DOI: 10.7270/Q27083ZM
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50564591 (CHEMBL4799735) Show SMILES Cc1c(OCc2ccccc2)c(=O)ccn1CCCCCCNc1ccnc(NCc2ccccc2)n1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	258	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine BChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112350 BindingDB Entry DOI: 10.7270/Q25X2DP5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50278969 (CHEMBL4160790) Show SMILES Clc1cc(NC(=O)OCCCCCCNCc2ccccc2)cc(Cl)n1 Show InChI InChI=1S/C19H23Cl2N3O2/c20-17-12-16(13-18(21)24-17)23-19(25)26-11-7-2-1-6-10-22-14-15-8-4-3-5-9-15/h3-5,8-9,12-13,22H,1-2,6-7,10-11,14H2,(H,23,24,25)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	259	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza University of Rome Curated by ChEMBL					Assay Description Mixed inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured from 0.5 to 1.5 mins by Dixon plot analysis				Eur J Med Chem 141: 197-210 (2017) Article DOI: 10.1016/j.ejmech.2017.09.022 BindingDB Entry DOI: 10.7270/Q27083ZM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50278984 (CHEMBL4168710) Show SMILES COc1ccccc1CNCCCCCOC(=O)Nc1cc(Cl)nc(Cl)c1 Show InChI InChI=1S/C19H23Cl2N3O3/c1-26-16-8-4-3-7-14(16)13-22-9-5-2-6-10-27-19(25)23-15-11-17(20)24-18(21)12-15/h3-4,7-8,11-12,22H,2,5-6,9-10,13H2,1H3,(H,23,24,25)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	288	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza University of Rome Curated by ChEMBL					Assay Description Mixed inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured from 0.5 to 1.5 mins by Dixon plot analysis				Eur J Med Chem 141: 197-210 (2017) Article DOI: 10.1016/j.ejmech.2017.09.022 BindingDB Entry DOI: 10.7270/Q27083ZM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50278970 (CHEMBL4175914) Show SMILES COc1ccccc1CNCCCCCCNC(=O)c1cc(Cl)nc(Cl)c1 Show InChI InChI=1S/C20H25Cl2N3O2/c1-27-17-9-5-4-8-15(17)14-23-10-6-2-3-7-11-24-20(26)16-12-18(21)25-19(22)13-16/h4-5,8-9,12-13,23H,2-3,6-7,10-11,14H2,1H3,(H,24,26)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	355	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza University of Rome Curated by ChEMBL					Assay Description Mixed inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured from 0.5 to 1.5 mins by Dixon plot analysis				Eur J Med Chem 141: 197-210 (2017) Article DOI: 10.1016/j.ejmech.2017.09.022 BindingDB Entry DOI: 10.7270/Q27083ZM
					More data for this Ligand-Target Pair
DNA nucleotidylexotransferase (Homo sapiens (Human))	BDBM50442248 (CHEMBL2441983) Show SMILES OC(=O)C(=O)CC(=O)C=Cc1cc(c[nH]1)C(=O)c1ccccc1F |w:9.9| Show InChI InChI=1S/C17H12FNO5/c18-14-4-2-1-3-13(14)16(22)10-7-11(19-9-10)5-6-12(20)8-15(21)17(23)24/h1-7,9,19H,8H2,(H,23,24)	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Non-competitive inhibition of human TdT using 3'-OH as substrate				J Med Chem 56: 7431-41 (2013) Article DOI: 10.1021/jm4010187 BindingDB Entry DOI: 10.7270/Q2H70H8G
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50278983 (CHEMBL4172510) Show SMILES Brc1cnccc1NC(=O)OCCCCCNCc1ccccc1 Show InChI InChI=1S/C18H22BrN3O2/c19-16-14-21-11-9-17(16)22-18(23)24-12-6-2-5-10-20-13-15-7-3-1-4-8-15/h1,3-4,7-9,11,14,20H,2,5-6,10,12-13H2,(H,21,22,23)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	404	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza University of Rome Curated by ChEMBL					Assay Description Mixed inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured from 0.5 to 1.5 mins by Dixon plot analysis				Eur J Med Chem 141: 197-210 (2017) Article DOI: 10.1016/j.ejmech.2017.09.022 BindingDB Entry DOI: 10.7270/Q27083ZM
					More data for this Ligand-Target Pair
DNA nucleotidylexotransferase (Homo sapiens (Human))	BDBM50442215 (CHEMBL2441974) Show SMILES OC(=O)C(=O)CC(=O)C=Cc1cn(Cc2ccc(O)cc2)c2ccccc12 |w:9.9| Show InChI InChI=1S/C21H17NO5/c23-16-8-5-14(6-9-16)12-22-13-15(18-3-1-2-4-19(18)22)7-10-17(24)11-20(25)21(26)27/h1-10,13,23H,11-12H2,(H,26,27)	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Competitive inhibition of human TdT using TTP as substrate				J Med Chem 56: 7431-41 (2013) Article DOI: 10.1021/jm4010187 BindingDB Entry DOI: 10.7270/Q2H70H8G
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50564588 (CHEMBL4785902) Show SMILES Cc1c(OCc2ccccc2)c(=O)ccn1CCCCNCc1ccccc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine BChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112350 BindingDB Entry DOI: 10.7270/Q25X2DP5
					More data for this Ligand-Target Pair
DNA nucleotidylexotransferase (Homo sapiens (Human))	BDBM50442248 (CHEMBL2441983) Show SMILES OC(=O)C(=O)CC(=O)C=Cc1cc(c[nH]1)C(=O)c1ccccc1F |w:9.9| Show InChI InChI=1S/C17H12FNO5/c18-14-4-2-1-3-13(14)16(22)10-7-11(19-9-10)5-6-12(20)8-15(21)17(23)24/h1-7,9,19H,8H2,(H,23,24)	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Competitive inhibition of human TdT using TTP as substrate				J Med Chem 56: 7431-41 (2013) Article DOI: 10.1021/jm4010187 BindingDB Entry DOI: 10.7270/Q2H70H8G
					More data for this Ligand-Target Pair
DNA nucleotidylexotransferase (Homo sapiens (Human))	BDBM50442215 (CHEMBL2441974) Show SMILES OC(=O)C(=O)CC(=O)C=Cc1cn(Cc2ccc(O)cc2)c2ccccc12 |w:9.9| Show InChI InChI=1S/C21H17NO5/c23-16-8-5-14(6-9-16)12-22-13-15(18-3-1-2-4-19(18)22)7-10-17(24)11-20(25)21(26)27/h1-10,13,23H,11-12H2,(H,26,27)	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Non-competitive inhibition of human TdT using 3'-OH as substrate				J Med Chem 56: 7431-41 (2013) Article DOI: 10.1021/jm4010187 BindingDB Entry DOI: 10.7270/Q2H70H8G
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50564584 (CHEMBL4791565) Show SMILES Cc1c(OCc2ccccc2)c(=O)ccn1CCCCCCNCc1ccccc1 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	788	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of electric eel AChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112350 BindingDB Entry DOI: 10.7270/Q25X2DP5
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50564585 (CHEMBL4780976) Show SMILES COc1ccccc1CNCCCCCCn1ccc(=O)c(OCc2ccccc2)c1C Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	910	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine BChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112350 BindingDB Entry DOI: 10.7270/Q25X2DP5
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50564592 (CHEMBL4798261) Show SMILES Cc1c(O)c(=O)ccn1CCCCCCNc1ccnc(NCc2ccccc2)n1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	920	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine BChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112350 BindingDB Entry DOI: 10.7270/Q25X2DP5
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50564590 (CHEMBL4778716) Show SMILES Cc1c(OCc2ccccc2)c(=O)ccn1CCCCCCNc1nccc(Cl)n1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.08E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine BChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112350 BindingDB Entry DOI: 10.7270/Q25X2DP5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50564587 (CHEMBL4782376) Show SMILES Cl.Cl.COc1ccccc1CNCCCCCCn1ccc(=O)c(O)c1C Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.34E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of electric eel AChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112350 BindingDB Entry DOI: 10.7270/Q25X2DP5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50564586 (CHEMBL4781943) Show SMILES Cl.Cl.Cc1c(O)c(=O)ccn1CCCCCCNCc1ccccc1 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.37E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of electric eel AChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112350 BindingDB Entry DOI: 10.7270/Q25X2DP5
					More data for this Ligand-Target Pair
DNA nucleotidylexotransferase (Homo sapiens (Human))	BDBM50442209 (CHEMBL2441980) Show SMILES CCOC(=O)C(=O)CC(=O)C=Cc1cc(c[nH]1)C(=O)c1ccc(cc1)C#N |w:11.11| Show InChI InChI=1S/C20H16N2O5/c1-2-27-20(26)18(24)10-17(23)8-7-16-9-15(12-22-16)19(25)14-5-3-13(11-21)4-6-14/h3-9,12,22H,2,10H2,1H3	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Competitive inhibition of human TdT using TTP as substrate				J Med Chem 56: 7431-41 (2013) Article DOI: 10.1021/jm4010187 BindingDB Entry DOI: 10.7270/Q2H70H8G
					More data for this Ligand-Target Pair
DNA nucleotidylexotransferase (Homo sapiens (Human))	BDBM50442209 (CHEMBL2441980) Show SMILES CCOC(=O)C(=O)CC(=O)C=Cc1cc(c[nH]1)C(=O)c1ccc(cc1)C#N |w:11.11| Show InChI InChI=1S/C20H16N2O5/c1-2-27-20(26)18(24)10-17(23)8-7-16-9-15(12-22-16)19(25)14-5-3-13(11-21)4-6-14/h3-9,12,22H,2,10H2,1H3	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Non-competitive inhibition of human TdT using 3'-OH as substrate				J Med Chem 56: 7431-41 (2013) Article DOI: 10.1021/jm4010187 BindingDB Entry DOI: 10.7270/Q2H70H8G
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50564584 (CHEMBL4791565) Show SMILES Cc1c(OCc2ccccc2)c(=O)ccn1CCCCCCNCc1ccccc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	2.36E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of equine BChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112350 BindingDB Entry DOI: 10.7270/Q25X2DP5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50564585 (CHEMBL4780976) Show SMILES COc1ccccc1CNCCCCCCn1ccc(=O)c(OCc2ccccc2)c1C Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.79E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of electric eel AChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112350 BindingDB Entry DOI: 10.7270/Q25X2DP5
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50227314 (2-(2,6-dichloropyridin-4-ylcarbamoyloxy)-N,N,N-tri...) Show SMILES C[N+](C)(C)CCOC(=O)Nc1cc(Cl)nc(Cl)c1 Show InChI InChI=1S/C11H15Cl2N3O2/c1-16(2,3)4-5-18-11(17)14-8-6-9(12)15-10(13)7-8/h6-7H,4-5H2,1-3H3/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	1.95E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of butyrylcholinesterase				Bioorg Med Chem Lett 18: 309-12 (2008) Article DOI: 10.1016/j.bmcl.2007.10.077 BindingDB Entry DOI: 10.7270/Q2PC3374
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50227319 (2-(dimethylamino)ethyl pyridin-4-ylcarbamate | CHE...) Show SMILES CN(C)CCOC(=O)Nc1ccncc1 Show InChI InChI=1S/C10H15N3O2/c1-13(2)7-8-15-10(14)12-9-3-5-11-6-4-9/h3-6H,7-8H2,1-2H3,(H,11,12,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.04E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of butyrylcholinesterase				Bioorg Med Chem Lett 18: 309-12 (2008) Article DOI: 10.1016/j.bmcl.2007.10.077 BindingDB Entry DOI: 10.7270/Q2PC3374
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50227314 (2-(2,6-dichloropyridin-4-ylcarbamoyloxy)-N,N,N-tri...) Show SMILES C[N+](C)(C)CCOC(=O)Nc1cc(Cl)nc(Cl)c1 Show InChI InChI=1S/C11H15Cl2N3O2/c1-16(2,3)4-5-18-11(17)14-8-6-9(12)15-10(13)7-8/h6-7H,4-5H2,1-3H3/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	6.44E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase				Bioorg Med Chem Lett 18: 309-12 (2008) Article DOI: 10.1016/j.bmcl.2007.10.077 BindingDB Entry DOI: 10.7270/Q2PC3374
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50227318 (2-(3-bromopyridin-4-ylcarbamoyloxy)-N,N,N-trimethy...) Show SMILES C[N+](C)(C)CCOC(=O)Nc1ccncc1Br Show InChI InChI=1S/C11H16BrN3O2/c1-15(2,3)6-7-17-11(16)14-10-4-5-13-8-9(10)12/h4-5,8H,6-7H2,1-3H3/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	1.16E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase				Bioorg Med Chem Lett 18: 309-12 (2008) Article DOI: 10.1016/j.bmcl.2007.10.077 BindingDB Entry DOI: 10.7270/Q2PC3374
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50227315 (2-(dimethylamino)ethyl 2,6-dichloropyridin-4-ylcar...) Show SMILES CN(C)CCOC(=O)Nc1cc(Cl)nc(Cl)c1 Show InChI InChI=1S/C10H13Cl2N3O2/c1-15(2)3-4-17-10(16)13-7-5-8(11)14-9(12)6-7/h5-6H,3-4H2,1-2H3,(H,13,14,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.40E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase				Bioorg Med Chem Lett 18: 309-12 (2008) Article DOI: 10.1016/j.bmcl.2007.10.077 BindingDB Entry DOI: 10.7270/Q2PC3374
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50227312 (2-(2-chloropyridin-4-ylcarbamoyloxy)-N,N,N-trimeth...) Show SMILES C[N+](C)(C)CCOC(=O)Nc1ccnc(Cl)c1 Show InChI InChI=1S/C11H16ClN3O2/c1-15(2,3)6-7-17-11(16)14-9-4-5-13-10(12)8-9/h4-5,8H,6-7H2,1-3H3/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	1.51E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase				Bioorg Med Chem Lett 18: 309-12 (2008) Article DOI: 10.1016/j.bmcl.2007.10.077 BindingDB Entry DOI: 10.7270/Q2PC3374
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50227313 (CHEMBL254299 | N,N,N-trimethyl-2-(pyridin-4-ylcarb...) Show SMILES C[N+](C)(C)CCOC(=O)Nc1ccncc1 Show InChI InChI=1S/C11H17N3O2/c1-14(2,3)8-9-16-11(15)13-10-4-6-12-7-5-10/h4-7H,8-9H2,1-3H3/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	1.59E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase				Bioorg Med Chem Lett 18: 309-12 (2008) Article DOI: 10.1016/j.bmcl.2007.10.077 BindingDB Entry DOI: 10.7270/Q2PC3374
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50227312 (2-(2-chloropyridin-4-ylcarbamoyloxy)-N,N,N-trimeth...) Show SMILES C[N+](C)(C)CCOC(=O)Nc1ccnc(Cl)c1 Show InChI InChI=1S/C11H16ClN3O2/c1-15(2,3)6-7-17-11(16)14-9-4-5-13-10(12)8-9/h4-5,8H,6-7H2,1-3H3/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	1.61E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of butyrylcholinesterase				Bioorg Med Chem Lett 18: 309-12 (2008) Article DOI: 10.1016/j.bmcl.2007.10.077 BindingDB Entry DOI: 10.7270/Q2PC3374
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50227315 (2-(dimethylamino)ethyl 2,6-dichloropyridin-4-ylcar...) Show SMILES CN(C)CCOC(=O)Nc1cc(Cl)nc(Cl)c1 Show InChI InChI=1S/C10H13Cl2N3O2/c1-15(2)3-4-17-10(16)13-7-5-8(11)14-9(12)6-7/h5-6H,3-4H2,1-2H3,(H,13,14,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.75E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of butyrylcholinesterase				Bioorg Med Chem Lett 18: 309-12 (2008) Article DOI: 10.1016/j.bmcl.2007.10.077 BindingDB Entry DOI: 10.7270/Q2PC3374
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50227316 (2-(dimethylamino)ethyl 2-chloropyridin-4-ylcarbama...) Show SMILES CN(C)CCOC(=O)Nc1ccnc(Cl)c1 Show InChI InChI=1S/C10H14ClN3O2/c1-14(2)5-6-16-10(15)13-8-3-4-12-9(11)7-8/h3-4,7H,5-6H2,1-2H3,(H,12,13,15)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.08E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase				Bioorg Med Chem Lett 18: 309-12 (2008) Article DOI: 10.1016/j.bmcl.2007.10.077 BindingDB Entry DOI: 10.7270/Q2PC3374
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50227317 (2-(dimethylamino)ethyl 3-bromopyridin-4-ylcarbamat...) Show SMILES CN(C)CCOC(=O)Nc1ccncc1Br Show InChI InChI=1S/C10H14BrN3O2/c1-14(2)5-6-16-10(15)13-9-3-4-12-7-8(9)11/h3-4,7H,5-6H2,1-2H3,(H,12,13,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.73E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of butyrylcholinesterase				Bioorg Med Chem Lett 18: 309-12 (2008) Article DOI: 10.1016/j.bmcl.2007.10.077 BindingDB Entry DOI: 10.7270/Q2PC3374
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50227318 (2-(3-bromopyridin-4-ylcarbamoyloxy)-N,N,N-trimethy...) Show SMILES C[N+](C)(C)CCOC(=O)Nc1ccncc1Br Show InChI InChI=1S/C11H16BrN3O2/c1-15(2,3)6-7-17-11(16)14-10-4-5-13-8-9(10)12/h4-5,8H,6-7H2,1-3H3/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	2.74E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of butyrylcholinesterase				Bioorg Med Chem Lett 18: 309-12 (2008) Article DOI: 10.1016/j.bmcl.2007.10.077 BindingDB Entry DOI: 10.7270/Q2PC3374
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50227319 (2-(dimethylamino)ethyl pyridin-4-ylcarbamate | CHE...) Show SMILES CN(C)CCOC(=O)Nc1ccncc1 Show InChI InChI=1S/C10H15N3O2/c1-13(2)7-8-15-10(14)12-9-3-5-11-6-4-9/h3-6H,7-8H2,1-2H3,(H,11,12,14)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.14E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase				Bioorg Med Chem Lett 18: 309-12 (2008) Article DOI: 10.1016/j.bmcl.2007.10.077 BindingDB Entry DOI: 10.7270/Q2PC3374
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50227317 (2-(dimethylamino)ethyl 3-bromopyridin-4-ylcarbamat...) Show SMILES CN(C)CCOC(=O)Nc1ccncc1Br Show InChI InChI=1S/C10H14BrN3O2/c1-14(2)5-6-16-10(15)13-9-3-4-12-7-8(9)11/h3-4,7H,5-6H2,1-2H3,(H,12,13,15)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.16E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of acetylcholinesterase				Bioorg Med Chem Lett 18: 309-12 (2008) Article DOI: 10.1016/j.bmcl.2007.10.077 BindingDB Entry DOI: 10.7270/Q2PC3374
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50227316 (2-(dimethylamino)ethyl 2-chloropyridin-4-ylcarbama...) Show SMILES CN(C)CCOC(=O)Nc1ccnc(Cl)c1 Show InChI InChI=1S/C10H14ClN3O2/c1-14(2)5-6-16-10(15)13-8-3-4-12-9(11)7-8/h3-4,7H,5-6H2,1-2H3,(H,12,13,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.80E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of butyrylcholinesterase				Bioorg Med Chem Lett 18: 309-12 (2008) Article DOI: 10.1016/j.bmcl.2007.10.077 BindingDB Entry DOI: 10.7270/Q2PC3374
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50227313 (CHEMBL254299 | N,N,N-trimethyl-2-(pyridin-4-ylcarb...) Show SMILES C[N+](C)(C)CCOC(=O)Nc1ccncc1 Show InChI InChI=1S/C11H17N3O2/c1-14(2,3)8-9-16-11(15)13-10-4-6-12-7-5-10/h4-7H,8-9H2,1-3H3/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	7.54E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sapienza Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of butyrylcholinesterase				Bioorg Med Chem Lett 18: 309-12 (2008) Article DOI: 10.1016/j.bmcl.2007.10.077 BindingDB Entry DOI: 10.7270/Q2PC3374
					More data for this Ligand-Target Pair
Heparanase (Homo sapiens (Human))	BDBM50466629 (CHEMBL4280766) Show SMILES [H][C@]1(O[C@H]2[C@H](O)[C@@H](OS(O)(=O)=O)[C@]([H])(O[C@@H]3[C@@H](CO)O[C@H](O[C@@H](CO)C(O[C@H](O)CO)C(O)=O)[C@H](NC(C)=O)[C@H]3O)OC2C(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O |r| Show InChI InChI=1S/C28H46N2O26S/c1-7(35)29-13-16(39)15(38)9(3-31)49-27(13)54-21-18(41)22(56-57(46,47)48)28(55-23(21)25(44)45)53-19-10(4-32)50-26(14(17(19)40)30-8(2)36)51-11(5-33)20(24(42)43)52-12(37)6-34/h9-23,26-28,31-34,37-41H,3-6H2,1-2H3,(H,29,35)(H,30,36)(H,42,43)(H,44,45)(H,46,47,48)/t9-,10-,11+,12+,13-,14-,15-,16-,17-,18+,19-,20?,21+,22-,23?,26-,27-,28-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay				J Med Chem 61: 10834-10859 (2018) Article DOI: 10.1021/acs.jmedchem.8b01497 BindingDB Entry DOI: 10.7270/Q29K4DWD
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM25351 (N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...) Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by el...				J Med Chem 56: 8588-98 (2013) Article DOI: 10.1021/jm401040b BindingDB Entry DOI: 10.7270/Q2BZ690C
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM25351 (N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...) Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase strand transfer activity by gel-based assay				J Med Chem 58: 1915-28 (2015) Article DOI: 10.1021/jm501799k BindingDB Entry DOI: 10.7270/Q2QJ7JZG
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50498306 (CHEMBL3582062) Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2ccc(F)cc2F)c2ccccc2c1=O Show InChI InChI=1S/C20H13F2NO5/c21-12-6-5-11(15(22)7-12)9-23-10-14(17(24)8-18(25)20(27)28)19(26)13-3-1-2-4-16(13)23/h1-8,10,25H,9H2,(H,27,28)/b18-8-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50121975 ((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...) Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 in presence of NADPH by luciferase reporter gene assay				J Med Chem 62: 1330-1347 (2019) Article DOI: 10.1021/acs.jmedchem.8b01464 BindingDB Entry DOI: 10.7270/Q2CF9TKG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50121975 ((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...) Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 in presence of NADPH by luciferase reporter gene assay				J Med Chem 62: 1330-1347 (2019) Article DOI: 10.1021/acs.jmedchem.8b01464 BindingDB Entry DOI: 10.7270/Q2CF9TKG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrase (Human immunodeficiency virus 1)	BDBM50479082 (CHEMBL497501) Show SMILES OC(=O)C(\O)=C\C(=O)c1ccc2n(Cc3ccc(F)cc3)cc(C(=O)\C=C(/O)C(O)=O)c(=O)c2c1 Show InChI InChI=1S/C24H16FNO9/c25-14-4-1-12(2-5-14)10-26-11-16(19(28)9-21(30)24(34)35)22(31)15-7-13(3-6-17(15)26)18(27)8-20(29)23(32)33/h1-9,11,29-30H,10H2,(H,32,33)(H,34,35)/b20-8-,21-9-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50486615 (CHEMBL2236599) Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2cccc(F)c2)c2ccccc2c1=O Show InChI InChI=1S/C20H14FNO5/c21-13-5-3-4-12(8-13)10-22-11-15(17(23)9-18(24)20(26)27)19(25)14-6-1-2-7-16(14)22/h1-9,11,24H,10H2,(H,26,27)/b18-9-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50498303 (CHEMBL3582057) Show SMILES OC(=O)C(\O)=C\C(=O)c1cn(Cc2ccccc2F)c2ccccc2c1=O Show InChI InChI=1S/C20H14FNO5/c21-15-7-3-1-5-12(15)10-22-11-14(17(23)9-18(24)20(26)27)19(25)13-6-2-4-8-16(13)22/h1-9,11,24H,10H2,(H,26,27)/b18-9-	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
"Sapienza" Universit£ di Roma Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in ...				J Med Chem 58: 4610-23 (2015) Article DOI: 10.1021/acs.jmedchem.5b00159 BindingDB Entry DOI: 10.7270/Q2QC06H4
					More data for this Ligand-Target Pair

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