Compile Data Set for Download or QSAR

Found 59 hits Enz. Inhib. hit(s) with all data for entry = 50007930   

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))	BDBM50514053 (CHEMBL4441666) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C38H45N5O2/c1-4-45-29-17-14-27(15-18-29)24-36-42-34-25-28(16-19-35(34)43(36)23-20-26(2)3)38(44)40-22-9-21-39-37-30-10-5-7-12-32(30)41-33-13-8-6-11-31(33)37/h5,7,10,12,14-19,25-26H,4,6,8-9,11,13,20-24H2,1-3H3,(H,39,41)(H,40,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE assessed as inhibition constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate preincu...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50514053 (CHEMBL4441666) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C38H45N5O2/c1-4-45-29-17-14-27(15-18-29)24-36-42-34-25-28(16-19-35(34)43(36)23-20-26(2)3)38(44)40-22-9-21-39-37-30-10-5-7-12-32(30)41-33-13-8-6-11-31(33)37/h5,7,10,12,14-19,25-26H,4,6,8-9,11,13,20-24H2,1-3H3,(H,39,41)(H,40,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE assessed as inhibition constant for enzyme-substrate-inhbitor complex using acetylthiocholine iodide as substrat...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50514048 (CHEMBL4447210) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCSSCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C39H47N5O2S2/c1-4-46-30-16-13-28(14-17-30)25-37-43-35-26-29(15-18-36(35)44(37)22-19-27(2)3)39(45)41-21-24-48-47-23-20-40-38-31-9-5-7-11-33(31)42-34-12-8-6-10-32(34)38/h5,7,9,11,13-18,26-27H,4,6,8,10,12,19-25H2,1-3H3,(H,40,42)(H,41,45)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE assessed as inhibition constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate preincu...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50200170 (5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...) Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)N[C@H]2[C@@]3(C)CC[C@H](C3)C2(C)C)cc1 |r| Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50514048 (CHEMBL4447210) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCSSCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C39H47N5O2S2/c1-4-46-30-16-13-28(14-17-30)25-37-43-35-26-29(15-18-36(35)44(37)22-19-27(2)3)39(45)41-21-24-48-47-23-20-40-38-31-9-5-7-11-33(31)42-34-12-8-6-10-32(34)38/h5,7,9,11,13-18,26-27H,4,6,8,10,12,19-25H2,1-3H3,(H,40,42)(H,41,45)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE assessed as inhibition constant for enzyme-substrate-inhbitor complex using acetylthiocholine iodide as substrat...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50244276 (2-(4-ethoxybenzyl)-N,N-diethyl-1-isopentyl-1H-benz...) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C26H35N3O2/c1-6-28(7-2)26(30)21-11-14-24-23(18-21)27-25(29(24)16-15-19(4)5)17-20-9-12-22(13-10-20)31-8-3/h9-14,18-19H,6-8,15-17H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Binding affinity in human CB2R expressed in human HEK cells incubated for 3 hrs by microbeta scintillation counting				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50244276 (2-(4-ethoxybenzyl)-N,N-diethyl-1-isopentyl-1H-benz...) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C26H35N3O2/c1-6-28(7-2)26(30)21-11-14-24-23(18-21)27-25(29(24)16-15-19(4)5)17-20-9-12-22(13-10-20)31-8-3/h9-14,18-19H,6-8,15-17H2,1-5H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50514055 (CHEMBL4458217) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCNc2c3CCCCc3nc3ccccc23)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C36H41N5O2/c1-4-40(5-2)36(42)26-17-20-33-32(24-26)39-34(23-25-15-18-27(19-16-25)43-6-3)41(33)22-21-37-35-28-11-7-9-13-30(28)38-31-14-10-8-12-29(31)35/h7,9,11,13,15-20,24H,4-6,8,10,12,14,21-23H2,1-3H3,(H,37,38)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50514057 (CHEMBL4456083) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCNc2c3CCCCc3nc3ccccc23)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C40H49N5O2/c1-4-44(5-2)40(46)30-21-24-37-36(28-30)43-38(27-29-19-22-31(23-20-29)47-6-3)45(37)26-14-8-7-13-25-41-39-32-15-9-11-17-34(32)42-35-18-12-10-16-33(35)39/h9,11,15,17,19-24,28H,4-8,10,12-14,16,18,25-27H2,1-3H3,(H,41,42)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	89	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE assessed as inhibition constant for enzyme-inhibitor complex using acetylthiocholine iodide as substrate preincu...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM21278 (5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...) Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	143	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells by radioligand binding assay				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50514057 (CHEMBL4456083) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCNc2c3CCCCc3nc3ccccc23)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C40H49N5O2/c1-4-44(5-2)40(46)30-21-24-37-36(28-30)43-38(27-29-19-22-31(23-20-29)47-6-3)45(37)26-14-8-7-13-25-41-39-32-15-9-11-17-34(32)42-35-18-12-10-16-33(35)39/h9,11,15,17,19-24,28H,4-8,10,12-14,16,18,25-27H2,1-3H3,(H,41,42)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	206	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE assessed as inhibition constant for enzyme-substrate-inhbitor complex using acetylthiocholine iodide as substrat...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50200170 (5-(4-chloro-3-methyl-phenyl)-1-(4-methyl-benzyl)-1...) Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)N[C@H]2[C@@]3(C)CC[C@H](C3)C2(C)C)cc1 |r| Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	687	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells by radioligand binding assay				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50514049 (CHEMBL4464883) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C39H47N5O2/c1-4-46-30-18-15-28(16-19-30)25-37-43-35-26-29(17-20-36(35)44(37)24-21-27(2)3)39(45)41-23-10-9-22-40-38-31-11-5-7-13-33(31)42-34-14-8-6-12-32(34)38/h5,7,11,13,15-20,26-27H,4,6,8-10,12,14,21-25H2,1-3H3,(H,40,42)(H,41,45)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50514056 (CHEMBL4588547) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C37H43N5O2/c1-4-44-28-16-13-26(14-17-28)23-35-41-33-24-27(15-18-34(33)42(35)22-19-25(2)3)37(43)39-21-20-38-36-29-9-5-7-11-31(29)40-32-12-8-6-10-30(32)36/h5,7,9,11,13-18,24-25H,4,6,8,10,12,19-23H2,1-3H3,(H,38,40)(H,39,43)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50514059 (CHEMBL4545532) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)N(CC)CCCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C41H51N5O2/c1-5-45(25-12-11-24-42-40-33-13-7-9-15-35(33)43-36-16-10-8-14-34(36)40)41(47)31-19-22-38-37(28-31)44-39(46(38)26-23-29(3)4)27-30-17-20-32(21-18-30)48-6-2/h7,9,13,15,17-22,28-29H,5-6,8,10-12,14,16,23-27H2,1-4H3,(H,42,43)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50514051 (CHEMBL4453905) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCCCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C40H49N5O2/c1-4-47-31-19-16-29(17-20-31)26-38-44-36-27-30(18-21-37(36)45(38)25-22-28(2)3)40(46)42-24-11-5-10-23-41-39-32-12-6-8-14-34(32)43-35-15-9-7-13-33(35)39/h6,8,12,14,16-21,27-28H,4-5,7,9-11,13,15,22-26H2,1-3H3,(H,41,43)(H,42,46)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50514057 (CHEMBL4456083) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCNc2c3CCCCc3nc3ccccc23)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C40H49N5O2/c1-4-44(5-2)40(46)30-21-24-37-36(28-30)43-38(27-29-19-22-31(23-20-29)47-6-3)45(37)26-14-8-7-13-25-41-39-32-15-9-11-17-34(32)42-35-18-12-10-16-33(35)39/h9,11,15,17,19-24,28H,4-8,10,12-14,16,18,25-27H2,1-3H3,(H,41,42)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50514053 (CHEMBL4441666) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C38H45N5O2/c1-4-45-29-17-14-27(15-18-29)24-36-42-34-25-28(16-19-35(34)43(36)23-20-26(2)3)38(44)40-22-9-21-39-37-30-10-5-7-12-32(30)41-33-13-8-6-11-31(33)37/h5,7,10,12,14-19,25-26H,4,6,8-9,11,13,20-24H2,1-3H3,(H,39,41)(H,40,44)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50514048 (CHEMBL4447210) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCSSCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C39H47N5O2S2/c1-4-46-30-16-13-28(14-17-30)25-37-43-35-26-29(15-18-36(35)44(37)22-19-27(2)3)39(45)41-21-24-48-47-23-20-40-38-31-9-5-7-11-33(31)42-34-12-8-6-10-32(34)38/h5,7,9,11,13-18,26-27H,4,6,8,10,12,19-25H2,1-3H3,(H,40,42)(H,41,45)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50514050 (CHEMBL4583716) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCNc2c3CCCCc3nc3ccccc23)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C39H47N5O2/c1-4-43(5-2)39(45)29-20-23-36-35(27-29)42-37(26-28-18-21-30(22-19-28)46-6-3)44(36)25-13-7-12-24-40-38-31-14-8-10-16-33(31)41-34-17-11-9-15-32(34)38/h8,10,14,16,18-23,27H,4-7,9,11-13,15,17,24-26H2,1-3H3,(H,40,41)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50514060 (CHEMBL4558335) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCCCCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C41H51N5O2/c1-4-48-32-20-17-30(18-21-32)27-39-45-37-28-31(19-22-38(37)46(39)26-23-29(2)3)41(47)43-25-12-6-5-11-24-42-40-33-13-7-9-15-35(33)44-36-16-10-8-14-34(36)40/h7,9,13,15,17-22,28-29H,4-6,8,10-12,14,16,23-27H2,1-3H3,(H,42,44)(H,43,47)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50514052 (CHEMBL4555887) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCOCCOCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C41H51N5O4/c1-4-50-32-16-13-30(14-17-32)27-39-45-37-28-31(15-18-38(37)46(39)22-19-29(2)3)41(47)43-21-24-49-26-25-48-23-20-42-40-33-9-5-7-11-35(33)44-36-12-8-6-10-34(36)40/h5,7,9,11,13-18,28-29H,4,6,8,10,12,19-27H2,1-3H3,(H,42,44)(H,43,47)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.74E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50514061 (CHEMBL4473438) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCNc2c3CCCCc3nc3ccccc23)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C38H45N5O2/c1-4-42(5-2)38(44)28-19-22-35-34(26-28)41-36(25-27-17-20-29(21-18-27)45-6-3)43(35)24-12-11-23-39-37-30-13-7-9-15-32(30)40-33-16-10-8-14-31(33)37/h7,9,13,15,17-22,26H,4-6,8,10-12,14,16,23-25H2,1-3H3,(H,39,40)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.69E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50514054 (CHEMBL4456433) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCOCCOCCNc2c3CCCCc3nc3ccccc23)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C40H49N5O4/c1-4-44(5-2)40(46)30-17-20-37-36(28-30)43-38(27-29-15-18-31(19-16-29)49-6-3)45(37)22-24-48-26-25-47-23-21-41-39-32-11-7-9-13-34(32)42-35-14-10-8-12-33(35)39/h7,9,11,13,15-20,28H,4-6,8,10,12,14,21-27H2,1-3H3,(H,41,42)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.87E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50514058 (CHEMBL4458929) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCNc2c3CCCCc3nc3ccccc23)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C37H43N5O2/c1-4-41(5-2)37(43)27-18-21-34-33(25-27)40-35(24-26-16-19-28(20-17-26)44-6-3)42(34)23-11-22-38-36-29-12-7-9-14-31(29)39-32-15-10-8-13-30(32)36/h7,9,12,14,16-21,25H,4-6,8,10-11,13,15,22-24H2,1-3H3,(H,38,39)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.07E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50514055 (CHEMBL4458217) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCNc2c3CCCCc3nc3ccccc23)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C36H41N5O2/c1-4-40(5-2)36(42)26-17-20-33-32(24-26)39-34(23-25-15-18-27(19-16-25)43-6-3)41(33)22-21-37-35-28-11-7-9-13-30(28)38-31-14-10-8-12-29(31)35/h7,9,11,13,15-20,24H,4-6,8,10,12,14,21-23H2,1-3H3,(H,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50514057 (CHEMBL4456083) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCNc2c3CCCCc3nc3ccccc23)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C40H49N5O2/c1-4-44(5-2)40(46)30-21-24-37-36(28-30)43-38(27-29-19-22-31(23-20-29)47-6-3)45(37)26-14-8-7-13-25-41-39-32-15-9-11-17-34(32)42-35-18-12-10-16-33(35)39/h9,11,15,17,19-24,28H,4-8,10,12-14,16,18,25-27H2,1-3H3,(H,41,42)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50514055 (CHEMBL4458217) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCNc2c3CCCCc3nc3ccccc23)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C36H41N5O2/c1-4-40(5-2)36(42)26-17-20-33-32(24-26)39-34(23-25-15-18-27(19-16-25)43-6-3)41(33)22-21-37-35-28-11-7-9-13-30(28)38-31-14-10-8-12-29(31)35/h7,9,11,13,15-20,24H,4-6,8,10,12,14,21-23H2,1-3H3,(H,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50514053 (CHEMBL4441666) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C38H45N5O2/c1-4-45-29-17-14-27(15-18-29)24-36-42-34-25-28(16-19-35(34)43(36)23-20-26(2)3)38(44)40-22-9-21-39-37-30-10-5-7-12-32(30)41-33-13-8-6-11-31(33)37/h5,7,10,12,14-19,25-26H,4,6,8-9,11,13,20-24H2,1-3H3,(H,39,41)(H,40,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50514058 (CHEMBL4458929) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCNc2c3CCCCc3nc3ccccc23)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C37H43N5O2/c1-4-41(5-2)37(43)27-18-21-34-33(25-27)40-35(24-26-16-19-28(20-17-26)44-6-3)42(34)23-11-22-38-36-29-12-7-9-14-31(29)39-32-15-10-8-13-30(32)36/h7,9,12,14,16-21,25H,4-6,8,10-11,13,15,22-24H2,1-3H3,(H,38,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50514053 (CHEMBL4441666) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C38H45N5O2/c1-4-45-29-17-14-27(15-18-29)24-36-42-34-25-28(16-19-35(34)43(36)23-20-26(2)3)38(44)40-22-9-21-39-37-30-10-5-7-12-32(30)41-33-13-8-6-11-31(33)37/h5,7,10,12,14-19,25-26H,4,6,8-9,11,13,20-24H2,1-3H3,(H,39,41)(H,40,44)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50514050 (CHEMBL4583716) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCNc2c3CCCCc3nc3ccccc23)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C39H47N5O2/c1-4-43(5-2)39(45)29-20-23-36-35(27-29)42-37(26-28-18-21-30(22-19-28)46-6-3)44(36)25-13-7-12-24-40-38-31-14-8-10-16-33(31)41-34-17-11-9-15-32(34)38/h8,10,14,16,18-23,27H,4-7,9,11-13,15,17,24-26H2,1-3H3,(H,40,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50514051 (CHEMBL4453905) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCCCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C40H49N5O2/c1-4-47-31-19-16-29(17-20-31)26-38-44-36-27-30(18-21-37(36)45(38)25-22-28(2)3)40(46)42-24-11-5-10-23-41-39-32-12-6-8-14-34(32)43-35-15-9-7-13-33(35)39/h6,8,12,14,16-21,27-28H,4-5,7,9-11,13,15,22-26H2,1-3H3,(H,41,43)(H,42,46)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50514049 (CHEMBL4464883) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C39H47N5O2/c1-4-46-30-18-15-28(16-19-30)25-37-43-35-26-29(17-20-36(35)44(37)24-21-27(2)3)39(45)41-23-10-9-22-40-38-31-11-5-7-13-33(31)42-34-14-8-6-12-32(34)38/h5,7,11,13,15-20,26-27H,4,6,8-10,12,14,21-25H2,1-3H3,(H,40,42)(H,41,45)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50514048 (CHEMBL4447210) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCSSCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C39H47N5O2S2/c1-4-46-30-16-13-28(14-17-30)25-37-43-35-26-29(15-18-36(35)44(37)22-19-27(2)3)39(45)41-21-24-48-47-23-20-40-38-31-9-5-7-11-33(31)42-34-12-8-6-10-32(34)38/h5,7,9,11,13-18,26-27H,4,6,8,10,12,19-25H2,1-3H3,(H,40,42)(H,41,45)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
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	13	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of human BChE				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (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 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	PDB Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50514060 (CHEMBL4558335) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCCCCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C41H51N5O2/c1-4-48-32-20-17-30(18-21-32)27-39-45-37-28-31(19-22-38(37)46(39)26-23-29(2)3)41(47)43-25-12-6-5-11-24-42-40-33-13-7-9-15-35(33)44-36-16-10-8-14-34(36)40/h7,9,13,15,17-22,28-29H,4-6,8,10-12,14,16,23-27H2,1-3H3,(H,42,44)(H,43,47)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50514061 (CHEMBL4473438) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCNc2c3CCCCc3nc3ccccc23)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C38H45N5O2/c1-4-42(5-2)38(44)28-19-22-35-34(26-28)41-36(25-27-17-20-29(21-18-27)45-6-3)43(35)24-12-11-23-39-37-30-13-7-9-15-32(30)40-33-16-10-8-14-31(33)37/h7,9,13,15,17-22,26H,4-6,8,10-12,14,16,23-25H2,1-3H3,(H,39,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50514056 (CHEMBL4588547) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C37H43N5O2/c1-4-44-28-16-13-26(14-17-28)23-35-41-33-24-27(15-18-34(33)42(35)22-19-25(2)3)37(43)39-21-20-38-36-29-9-5-7-11-31(29)40-32-12-8-6-10-30(32)36/h5,7,9,11,13-18,24-25H,4,6,8,10,12,19-23H2,1-3H3,(H,38,40)(H,39,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50514059 (CHEMBL4545532) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)N(CC)CCCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C41H51N5O2/c1-5-45(25-12-11-24-42-40-33-13-7-9-15-35(33)43-36-16-10-8-14-34(36)40)41(47)31-19-22-38-37(28-31)44-39(46(38)26-23-29(3)4)27-30-17-20-32(21-18-30)48-6-2/h7,9,13,15,17-22,28-29H,5-6,8,10-12,14,16,23-27H2,1-4H3,(H,42,43)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50514048 (CHEMBL4447210) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCSSCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C39H47N5O2S2/c1-4-46-30-16-13-28(14-17-30)25-37-43-35-26-29(15-18-36(35)44(37)22-19-27(2)3)39(45)41-21-24-48-47-23-20-40-38-31-9-5-7-11-33(31)42-34-12-8-6-10-32(34)38/h5,7,9,11,13-18,26-27H,4,6,8,10,12,19-25H2,1-3H3,(H,40,42)(H,41,45)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	79	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50514060 (CHEMBL4558335) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCCCCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C41H51N5O2/c1-4-48-32-20-17-30(18-21-32)27-39-45-37-28-31(19-22-38(37)46(39)26-23-29(2)3)41(47)43-25-12-6-5-11-24-42-40-33-13-7-9-15-35(33)44-36-16-10-8-14-34(36)40/h7,9,13,15,17-22,28-29H,4-6,8,10-12,14,16,23-27H2,1-3H3,(H,42,44)(H,43,47)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	79	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50514056 (CHEMBL4588547) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C37H43N5O2/c1-4-44-28-16-13-26(14-17-28)23-35-41-33-24-27(15-18-34(33)42(35)22-19-25(2)3)37(43)39-21-20-38-36-29-9-5-7-11-31(29)40-32-12-8-6-10-30(32)36/h5,7,9,11,13-18,24-25H,4,6,8,10,12,19-23H2,1-3H3,(H,38,40)(H,39,43)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	79	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50514057 (CHEMBL4456083) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCCCCCNc2c3CCCCc3nc3ccccc23)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C40H49N5O2/c1-4-44(5-2)40(46)30-21-24-37-36(28-30)43-38(27-29-19-22-31(23-20-29)47-6-3)45(37)26-14-8-7-13-25-41-39-32-15-9-11-17-34(32)42-35-18-12-10-16-33(35)39/h9,11,15,17,19-24,28H,4-8,10,12-14,16,18,25-27H2,1-3H3,(H,41,42)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	79	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50514054 (CHEMBL4456433) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCOCCOCCNc2c3CCCCc3nc3ccccc23)C(=O)N(CC)CC)cc1 Show InChI InChI=1S/C40H49N5O4/c1-4-44(5-2)40(46)30-17-20-37-36(28-30)43-38(27-29-15-18-31(19-16-29)49-6-3)45(37)22-24-48-26-25-47-23-21-41-39-32-11-7-9-13-34(32)42-35-14-10-8-12-33(35)39/h7,9,11,13,15-20,28H,4-6,8,10,12,14,21-27H2,1-3H3,(H,41,42)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
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	158	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM50514049 (CHEMBL4464883) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C39H47N5O2/c1-4-46-30-18-15-28(16-19-30)25-37-43-35-26-29(17-20-36(35)44(37)24-21-27(2)3)39(45)41-23-10-9-22-40-38-31-11-5-7-13-33(31)42-34-14-8-6-12-32(34)38/h5,7,11,13,15-20,26-27H,4,6,8-10,12,14,21-25H2,1-3H3,(H,40,42)(H,41,45)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	158	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair
Acetylcholinesterase (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 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	PDB Article PubMed	n/a	n/a	158	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of human AChE				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM50514051 (CHEMBL4453905) Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)NCCCCCNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C40H49N5O2/c1-4-47-31-19-16-29(17-20-31)26-38-44-36-27-30(18-21-37(36)45(38)25-22-28(2)3)40(46)42-24-11-5-10-23-41-39-32-12-6-8-14-34(32)43-35-15-9-7-13-33(35)39/h6,8,12,14,16-21,27-28H,4-5,7,9-11,13,15,22-26H2,1-3H3,(H,41,43)(H,42,46)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	251	n/a	n/a	n/a	n/a	n/a	n/a
Julius Maximilian University of W£rzburg Curated by ChEMBL					Assay Description Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins...				J Med Chem 62: 9078-9102 (2019) Article DOI: 10.1021/acs.jmedchem.9b00623 BindingDB Entry DOI: 10.7270/Q20G3PHK
					More data for this Ligand-Target Pair

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