Compile Data Set for Download or QSAR

Found 645 hits with Last Name = 'de simone' and Initial = 'a'   

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))	BDBM50560224 (CHEMBL4751100) Show SMILES COc1cc2OC(C)(CCNCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.132	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Mixed inhibition of recombinant human AChE expressed in HEK293 cells assessed as dissociation constant for enzyme-inhibitor complex using varying lev...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00528 BindingDB Entry DOI: 10.7270/Q23N2733
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50560224 (CHEMBL4751100) Show SMILES COc1cc2OC(C)(CCNCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.258	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Mixed inhibition of recombinant human AChE expressed in HEK293 cells assessed as dissociation constant for enzyme-substrate-inhibitor complex using v...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00528 BindingDB Entry DOI: 10.7270/Q23N2733
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50556952 (CHEMBL4754487) Show SMILES COc1cc(CNC(=O)CCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:34,TLB:23:22:19:34.31.32,THB:16:17:19:34.31.32| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Mixed-type inhibition of recombinant human AChE assessed as inhibition constant using acetylthiocholine iodide as substrate by Cornish-Bowden plot an...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01775 BindingDB Entry DOI: 10.7270/Q2K077XJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50138279 (CHEMBL3752467) Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	0.720	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Mixed-type inhibition of recombinant human AChE using acetylthiocholine iodide as substrate assessed as enzyme-inhibitor complex by Lineweaver-Burk d...				J Med Chem 59: 114-31 (2016) Article DOI: 10.1021/acs.jmedchem.5b01119 BindingDB Entry DOI: 10.7270/Q2S75J5X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50556952 (CHEMBL4754487) Show SMILES COc1cc(CNC(=O)CCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:34,TLB:23:22:19:34.31.32,THB:16:17:19:34.31.32| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.940	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Mixed-type inhibition of recombinant human AChE assessed as dissociation constant for protein-substrate-compound complex using acetylthiocholine iodi...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01775 BindingDB Entry DOI: 10.7270/Q2K077XJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50138279 (CHEMBL3752467) Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Mixed-type inhibition of recombinant human AChE using acetylthiocholine iodide as substrate assessed as enzyme-substrate-inhibitor complex by Linewea...				J Med Chem 59: 114-31 (2016) Article DOI: 10.1021/acs.jmedchem.5b01119 BindingDB Entry DOI: 10.7270/Q2S75J5X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM50138279 (CHEMBL3752467) Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Noncompetitive inhibition of Torpedo californica AChE using ATCh as substrate preincubated for 90 mins followed by substrate addition by potentiometr...				J Med Chem 59: 114-31 (2016) Article DOI: 10.1021/acs.jmedchem.5b01119 BindingDB Entry DOI: 10.7270/Q2S75J5X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50580216 (MK-8931 | SCH 900931 | SCH-900931 | SCH900931 | VE...) Show SMILES CN1C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:3| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00931 BindingDB Entry DOI: 10.7270/Q2CF9V25
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM50138279 (CHEMBL3752467) Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Competitive inhibition of Torpedo californica AChE using ATCh as substrate preincubated for 90 mins followed by substrate addition by potentiometric ...				J Med Chem 59: 114-31 (2016) Article DOI: 10.1021/acs.jmedchem.5b01119 BindingDB Entry DOI: 10.7270/Q2S75J5X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50007801 (CHEMBL3233832) Show SMILES Cl.[H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5C(=O)c6c(O)cccc6C(=O)c5c4)c3[C@]([H])(CC(C)=C1)C2 |r,c:54| Show InChI InChI=1S/C41H42ClN3O5.ClH/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46;/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50);1H/t24-,25+;/m0./s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate assessed as dissociation constant for enzyme-inhibitor complex by Li...				J Med Chem 57: 2549-67 (2014) Article DOI: 10.1021/jm401824w BindingDB Entry DOI: 10.7270/Q2FX7BZ9
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50007801 (CHEMBL3233832) Show SMILES Cl.[H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5C(=O)c6c(O)cccc6C(=O)c5c4)c3[C@]([H])(CC(C)=C1)C2 |r,c:54| Show InChI InChI=1S/C41H42ClN3O5.ClH/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46;/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50);1H/t24-,25+;/m0./s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate assessed as dissociation constant for enzyme-substrate-inhibitor com...				J Med Chem 57: 2549-67 (2014) Article DOI: 10.1021/jm401824w BindingDB Entry DOI: 10.7270/Q2FX7BZ9
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50510823 (E-2609 | E2609 | Elenbecestat) Show SMILES [H][C@]12CSC(N)=N[C@]1(CO[C@@H]2C)c1cc(NC(=O)c2cnc(cn2)C(F)F)ccc1F |r,c:5| Show InChI InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00931 BindingDB Entry DOI: 10.7270/Q2CF9V25
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B (Homo sapiens (Human))	BDBM50062599 (3,5-Dimethyl-adamantan-1-ylamine | CHEMBL807 | EN3...) Show SMILES CC12CC3CC(C)(C1)CC(N)(C3)C2 |TLB:7:1:4.5.8:11,10:9:4:2.7.1,0:1:4:8.9.11,THB:7:5:11:2.1.12,12:1:4:8.9.11,12:9:4:2.7.1,6:5:11:2.1.12| Show InChI InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Barcelona Curated by ChEMBL					Assay Description Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells by patch-clamp method				Eur J Med Chem 180: 613-626 (2019) Article DOI: 10.1016/j.ejmech.2019.07.051 BindingDB Entry DOI: 10.7270/Q2P55RRD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glutamate receptor ionotropic, NMDA 1/2B (Homo sapiens (Human))	BDBM50502562 (CHEMBL4469066) Show SMILES COc1ccc2nc3CCCCc3c(NCCCCCNC(=S)NC34CC5CC(CC(C5)C3)C4)c2c1 |TLB:33:24:31:28.27.29,33:28:24.25.32:31,23:24:31:28.27.29,THB:29:28:25:30.32.31,29:30:25:28.33.27| Show InChI InChI=1S/C30H42N4OS/c1-35-23-9-10-27-25(16-23)28(24-7-3-4-8-26(24)33-27)31-11-5-2-6-12-32-29(36)34-30-17-20-13-21(18-30)15-22(14-20)19-30/h9-10,16,20-22H,2-8,11-15,17-19H2,1H3,(H,31,33)(H2,32,34,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Barcelona Curated by ChEMBL					Assay Description Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells by patch-clamp method				Eur J Med Chem 180: 613-626 (2019) Article DOI: 10.1016/j.ejmech.2019.07.051 BindingDB Entry DOI: 10.7270/Q2P55RRD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50560224 (CHEMBL4751100) Show SMILES COc1cc2OC(C)(CCNCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O Show InChI	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	0.120	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00528 BindingDB Entry DOI: 10.7270/Q23N2733
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50560225 (CHEMBL4785201) Show SMILES COc1cc2OC(C)(CCNCCCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O Show InChI	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	0.270	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00528 BindingDB Entry DOI: 10.7270/Q23N2733
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50502563 (CHEMBL4471659) Show SMILES NC12CC3CC(F)(CC(C1)c1cc(NC(=O)CCCNc4c5CCCCc5nc5cc(Cl)ccc45)ccc31)C2 |TLB:10:8:3.2.4:38,11:10:9:5.7.38,THB:36:37:9:5.7.38,4:3:9:5.7.38,4:5:9:3.2.37.10| Show InChI InChI=1S/C32H36ClFN4O/c33-21-7-9-25-28(12-21)38-27-5-2-1-4-24(27)30(25)36-11-3-6-29(39)37-22-8-10-23-19-14-31(34)15-20(26(23)13-22)17-32(35,16-19)18-31/h7-10,12-13,19-20H,1-6,11,14-18,35H2,(H,36,38)(H,37,39)	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	0.300	n/a	n/a	n/a	n/a	n/a	n/a
University of Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 20 mins followed by subst...				Eur J Med Chem 180: 613-626 (2019) Article DOI: 10.1016/j.ejmech.2019.07.051 BindingDB Entry DOI: 10.7270/Q2P55RRD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50579160 (CHEMBL4854913) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCC(=O)N1CCNC(=O)C1 |t:1| Show InChI	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	0.410	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as a substrate preincubated for 20 mins followed by substrate addition by spectro...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113779 BindingDB Entry DOI: 10.7270/Q2TB1BQF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50560223 (CHEMBL4796461) Show SMILES COc1cc2OC(C)(CCNCCCCCCCNc3c4CCCCc4nc4cc(Cl)ccc34)CCc2cc1O Show InChI	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	0.440	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by subst...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00528 BindingDB Entry DOI: 10.7270/Q23N2733
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50138463 (CHEMBL3753957) Show SMILES COc1cccc2cc(CN(CCCCCCNc3c4CCCCc4nc4ccccc34)Cc3cc4cccc(OC)c4o3)oc12 Show InChI InChI=1S/C39H43N3O4/c1-43-35-19-11-13-27-23-29(45-38(27)35)25-42(26-30-24-28-14-12-20-36(44-2)39(28)46-30)22-10-4-3-9-21-40-37-31-15-5-7-17-33(31)41-34-18-8-6-16-32(34)37/h5,7,11-15,17,19-20,23-24H,3-4,6,8-10,16,18,21-22,25-26H2,1-2H3,(H,40,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.480	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...				J Med Chem 59: 114-31 (2016) Article DOI: 10.1021/acs.jmedchem.5b01119 BindingDB Entry DOI: 10.7270/Q2S75J5X
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50138438 (CHEMBL3752969) Show SMILES COc1cccc2cc(CNCCCCCCNc3c4CCCCc4nc4ccccc34)oc12 Show InChI InChI=1S/C29H35N3O2/c1-33-27-16-10-11-21-19-22(34-29(21)27)20-30-17-8-2-3-9-18-31-28-23-12-4-6-14-25(23)32-26-15-7-5-13-24(26)28/h4,6,10-12,14,16,19,30H,2-3,5,7-9,13,15,17-18,20H2,1H3,(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.490	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...				J Med Chem 59: 114-31 (2016) Article DOI: 10.1021/acs.jmedchem.5b01119 BindingDB Entry DOI: 10.7270/Q2S75J5X
					More data for this Ligand-Target Pair
Fatty-acid amide hydrolase 1 (Homo sapiens (Human))	BDBM50236331 (CHEMBL4091498) Show SMILES NC(=O)c1cccc(c1)-c1ccc(OC(=O)NCCCN2CCN(CC2)c2cccc(Cl)c2Cl)cc1 Show InChI InChI=1S/C27H28Cl2N4O3/c28-23-6-2-7-24(25(23)29)33-16-14-32(15-17-33)13-3-12-31-27(35)36-22-10-8-19(9-11-22)20-4-1-5-21(18-20)26(30)34/h1-2,4-11,18H,3,12-17H2,(H2,30,34)(H,31,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Bologna Curated by ChEMBL					Assay Description Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followe...				J Med Chem 60: 2287-2304 (2017) Article DOI: 10.1021/acs.jmedchem.6b01578 BindingDB Entry DOI: 10.7270/Q29S1T9P
					More data for this Ligand-Target Pair
Fatty-acid amide hydrolase 1 (Homo sapiens (Human))	BDBM50236333 (CHEMBL4092052) Show SMILES NC(=O)c1cccc(c1)-c1ccc(OC(=O)NCCCCN2CCN(CC2)c2cccc(Cl)c2Cl)cc1 Show InChI InChI=1S/C28H30Cl2N4O3/c29-24-7-4-8-25(26(24)30)34-17-15-33(16-18-34)14-2-1-13-32-28(36)37-23-11-9-20(10-12-23)21-5-3-6-22(19-21)27(31)35/h3-12,19H,1-2,13-18H2,(H2,31,35)(H,32,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Bologna Curated by ChEMBL					Assay Description Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followe...				J Med Chem 60: 2287-2304 (2017) Article DOI: 10.1021/acs.jmedchem.6b01578 BindingDB Entry DOI: 10.7270/Q29S1T9P
					More data for this Ligand-Target Pair
Fatty-acid amide hydrolase 1 (Homo sapiens (Human))	BDBM50236330 (CHEMBL4070196) Show SMILES NC(=O)c1cccc(c1)-c1cccc(OC(=O)NCCCN2CCN(CC2)c2cccc(Cl)c2Cl)c1 Show InChI InChI=1S/C27H28Cl2N4O3/c28-23-9-3-10-24(25(23)29)33-15-13-32(14-16-33)12-4-11-31-27(35)36-22-8-2-6-20(18-22)19-5-1-7-21(17-19)26(30)34/h1-3,5-10,17-18H,4,11-16H2,(H2,30,34)(H,31,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Bologna Curated by ChEMBL					Assay Description Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followe...				J Med Chem 60: 2287-2304 (2017) Article DOI: 10.1021/acs.jmedchem.6b01578 BindingDB Entry DOI: 10.7270/Q29S1T9P
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM41542 (US8865911, 122) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(7.78,-3.08,;7.01,-1.75,;5.47,-1.75,;4.7,-.41,;3.16,-.41,;2.39,-1.75,;1.48,-2.99,;.02,-2.52,;-1.32,-3.29,;-2.65,-2.52,;-2.65,-.98,;-1.32,-.21,;.02,-.98,;1.48,-.5,;.24,.4,;.71,1.87,;-.06,3.2,;2.25,1.87,;3.02,3.2,;2.73,.4,;-3.98,-.21,;-5.32,-.98,;-6.65,-.21,;-6.65,1.33,;-5.32,2.1,;-3.98,1.33,;-5.32,3.64,;-5.32,5.18,;-5.32,6.72,;3.16,-3.08,;4.7,-3.08,)| Show InChI InChI=1S/C17H17FN4O2/c1-2-3-15-8-16(21-24-15)17(23)20-14-9-19-22(11-14)10-12-4-6-13(18)7-5-12/h4-9,11H,2-3,10H2,1H3,(H,20,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00931 BindingDB Entry DOI: 10.7270/Q2CF9V25
					More data for this Ligand-Target Pair
Fatty-acid amide hydrolase 1 (Homo sapiens (Human))	BDBM50236343 (CHEMBL4086944) Show SMILES NC(=O)c1cccc(c1)-c1ccc(OC(=O)NC\C=C\CN2CCN(CC2)c2cccc(Cl)c2Cl)cc1F Show InChI InChI=1S/C28H27Cl2FN4O3/c29-23-7-4-8-25(26(23)30)35-15-13-34(14-16-35)12-2-1-11-33-28(37)38-21-9-10-22(24(31)18-21)19-5-3-6-20(17-19)27(32)36/h1-10,17-18H,11-16H2,(H2,32,36)(H,33,37)/b2-1+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Bologna Curated by ChEMBL					Assay Description Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followe...				J Med Chem 60: 2287-2304 (2017) Article DOI: 10.1021/acs.jmedchem.6b01578 BindingDB Entry DOI: 10.7270/Q29S1T9P
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50579161 (CHEMBL4848527) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCC(=O)NCc1cc[nH]c(=O)c1 |t:1| Show InChI	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	0.630	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as a substrate preincubated for 20 mins followed by substrate addition by spectro...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113779 BindingDB Entry DOI: 10.7270/Q2TB1BQF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50379273 (CHEMBL1994202 | US9238626, (-)-Huprine Y HCl) Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.740	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method				J Med Chem 57: 2549-67 (2014) Article DOI: 10.1021/jm401824w BindingDB Entry DOI: 10.7270/Q2FX7BZ9
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50556952 (CHEMBL4754487) Show SMILES COc1cc(CNC(=O)CCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccc1O |t:34,TLB:23:22:19:34.31.32,THB:16:17:19:34.31.32| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	0.770	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01775 BindingDB Entry DOI: 10.7270/Q2K077XJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM8963 (CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...) Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.810	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's ...				J Med Chem 59: 114-31 (2016) Article DOI: 10.1021/acs.jmedchem.5b01119 BindingDB Entry DOI: 10.7270/Q2S75J5X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50138279 (CHEMBL3752467) Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.860	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's ...				J Med Chem 59: 114-31 (2016) Article DOI: 10.1021/acs.jmedchem.5b01119 BindingDB Entry DOI: 10.7270/Q2S75J5X
					More data for this Ligand-Target Pair
Fatty-acid amide hydrolase 1 (Homo sapiens (Human))	BDBM50236345 (CHEMBL4079093) Show SMILES Cl.Clc1cccc(N2CCN(CCCCNC(=O)Oc3ccc(cc3)-c3ccccc3)CC2)c1Cl Show InChI InChI=1S/C27H29Cl2N3O2/c28-24-9-6-10-25(26(24)29)32-19-17-31(18-20-32)16-5-4-15-30-27(33)34-23-13-11-22(12-14-23)21-7-2-1-3-8-21/h1-3,6-14H,4-5,15-20H2,(H,30,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Bologna Curated by ChEMBL					Assay Description Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followe...				J Med Chem 60: 2287-2304 (2017) Article DOI: 10.1021/acs.jmedchem.6b01578 BindingDB Entry DOI: 10.7270/Q29S1T9P
					More data for this Ligand-Target Pair
Fatty-acid amide hydrolase 1 (Homo sapiens (Human))	BDBM50236340 (CHEMBL4069565) Show SMILES NC(=O)c1cccc(c1)-c1ccc(OC(=O)NCCCCN2CCN(CC2)c2cccc(Cl)c2Cl)cc1F Show InChI InChI=1S/C28H29Cl2FN4O3/c29-23-7-4-8-25(26(23)30)35-15-13-34(14-16-35)12-2-1-11-33-28(37)38-21-9-10-22(24(31)18-21)19-5-3-6-20(17-19)27(32)36/h3-10,17-18H,1-2,11-16H2,(H2,32,36)(H,33,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Bologna Curated by ChEMBL					Assay Description Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followe...				J Med Chem 60: 2287-2304 (2017) Article DOI: 10.1021/acs.jmedchem.6b01578 BindingDB Entry DOI: 10.7270/Q29S1T9P
					More data for this Ligand-Target Pair
Fatty-acid amide hydrolase 1 (Homo sapiens (Human))	BDBM50236326 (CHEMBL4073966) Show SMILES NC(=O)c1cccc(c1)-c1cccc(OC(=O)NCCCCN2CCN(CC2)c2ccccc2)c1 Show InChI InChI=1S/C28H32N4O3/c29-27(33)24-10-6-8-22(20-24)23-9-7-13-26(21-23)35-28(34)30-14-4-5-15-31-16-18-32(19-17-31)25-11-2-1-3-12-25/h1-3,6-13,20-21H,4-5,14-19H2,(H2,29,33)(H,30,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Bologna Curated by ChEMBL					Assay Description Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followe...				J Med Chem 60: 2287-2304 (2017) Article DOI: 10.1021/acs.jmedchem.6b01578 BindingDB Entry DOI: 10.7270/Q29S1T9P
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10592 (7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method				J Med Chem 57: 2549-67 (2014) Article DOI: 10.1021/jm401824w BindingDB Entry DOI: 10.7270/Q2FX7BZ9
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50007795 (CHEMBL3233826) Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1| Show InChI InChI=1S/C37H34ClN3O5.ClH/c1-19-12-20-14-21(13-19)31-28(15-20)41-27-18-23(38)8-9-24(27)34(31)39-10-3-2-4-11-40-37(46)22-16-26-33(30(43)17-22)36(45)32-25(35(26)44)6-5-7-29(32)42;/h5-9,12,16-18,20-21,42-43H,2-4,10-11,13-15H2,1H3,(H,39,41)(H,40,46);1H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method				J Med Chem 57: 2549-67 (2014) Article DOI: 10.1021/jm401824w BindingDB Entry DOI: 10.7270/Q2FX7BZ9
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50556958 (CHEMBL4744528) Show SMILES COc1cc(CNC(=O)Cc2cn(CCCCC3=CC4CC(C3)c3c(N)c5ccc(Cl)cc5nc3C4)nn2)ccc1O |t:17,TLB:33:34:20:22.18.17,THB:24:23:20:22.18.17| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01775 BindingDB Entry DOI: 10.7270/Q2K077XJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10592 (7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human AChE using acetylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's m...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01775 BindingDB Entry DOI: 10.7270/Q2K077XJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10592 (7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...) Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as a substrate preincubated for 20 mins followed by substrate addition by spectro...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113779 BindingDB Entry DOI: 10.7270/Q2TB1BQF
					More data for this Ligand-Target Pair
Fatty-acid amide hydrolase 1 (Homo sapiens (Human))	BDBM50236342 (CHEMBL4065510) Show SMILES NC(=O)c1cccc(c1)-c1ccc(OC(=O)NC\C=C\CN2CCN(CC2)c2cccc(Cl)c2Cl)cc1 Show InChI InChI=1S/C28H28Cl2N4O3/c29-24-7-4-8-25(26(24)30)34-17-15-33(16-18-34)14-2-1-13-32-28(36)37-23-11-9-20(10-12-23)21-5-3-6-22(19-21)27(31)35/h1-12,19H,13-18H2,(H2,31,35)(H,32,36)/b2-1+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Bologna Curated by ChEMBL					Assay Description Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followe...				J Med Chem 60: 2287-2304 (2017) Article DOI: 10.1021/acs.jmedchem.6b01578 BindingDB Entry DOI: 10.7270/Q29S1T9P
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50138440 (CHEMBL3753405) Show SMILES COc1cccc2cc(CNCCCCCCCNc3c4CCCCCc4nc4ccccc34)oc12 Show InChI InChI=1S/C31H39N3O2/c1-35-29-18-12-13-23-21-24(36-31(23)29)22-32-19-10-3-2-4-11-20-33-30-25-14-6-5-7-16-27(25)34-28-17-9-8-15-26(28)30/h8-9,12-13,15,17-18,21,32H,2-7,10-11,14,16,19-20,22H2,1H3,(H,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...				J Med Chem 59: 114-31 (2016) Article DOI: 10.1021/acs.jmedchem.5b01119 BindingDB Entry DOI: 10.7270/Q2S75J5X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50502565 (CHEMBL4462369) Show SMILES FC12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)CCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |TLB:14:3:7.6.8:15,13:14:4:1.2.15,THB:8:7:4:1.2.15,8:1:4:7.6.9.14,10:9:4:1.2.15| Show InChI InChI=1S/C33H37ClFN3O/c34-23-12-13-27-29(15-23)37-28-10-4-3-9-26(28)31(27)36-14-6-5-11-30(39)38-33-18-21-16-32(35,20-33)17-22(19-33)25-8-2-1-7-24(21)25/h1-2,7-8,12-13,15,21-22H,3-6,9-11,14,16-20H2,(H,36,37)(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	1.30	n/a	n/a	n/a	n/a	n/a	n/a
University of Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 20 mins followed by subst...				Eur J Med Chem 180: 613-626 (2019) Article DOI: 10.1016/j.ejmech.2019.07.051 BindingDB Entry DOI: 10.7270/Q2P55RRD
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50138437 (CHEMBL3752356) Show SMILES COc1cccc2cc(CNCCCCCCNc3c4CCCc4nc4ccccc34)oc12 Show InChI InChI=1S/C28H33N3O2/c1-32-26-15-8-10-20-18-21(33-28(20)26)19-29-16-6-2-3-7-17-30-27-22-11-4-5-13-24(22)31-25-14-9-12-23(25)27/h4-5,8,10-11,13,15,18,29H,2-3,6-7,9,12,14,16-17,19H2,1H3,(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's metho...				J Med Chem 59: 114-31 (2016) Article DOI: 10.1021/acs.jmedchem.5b01119 BindingDB Entry DOI: 10.7270/Q2S75J5X
					More data for this Ligand-Target Pair
Fatty-acid amide hydrolase 1 (Homo sapiens (Human))	BDBM50236327 (CHEMBL4100735) Show SMILES NC(=O)c1cccc(c1)-c1cccc(OC(=O)NCCCN2CCN(CC2)c2ccccc2)c1 Show InChI InChI=1S/C27H30N4O3/c28-26(32)23-9-4-7-21(19-23)22-8-5-12-25(20-22)34-27(33)29-13-6-14-30-15-17-31(18-16-30)24-10-2-1-3-11-24/h1-5,7-12,19-20H,6,13-18H2,(H2,28,32)(H,29,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Bologna Curated by ChEMBL					Assay Description Binding affinity against human Alpha-1a adrenergic receptor				J Med Chem 60: 2287-2304 (2017) Article DOI: 10.1021/acs.jmedchem.6b01578 BindingDB Entry DOI: 10.7270/Q29S1T9P
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50579162 (CHEMBL4872514) Show SMILES COc1cc(CNC(=O)CCCCCCCCNc2c3C4CC(Cc3nc3cc(Cl)ccc23)C=C(C)C4)ccn1 |t:36| Show InChI	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
TBA					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as a substrate preincubated for 20 mins followed by substrate addition by spectro...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113779 BindingDB Entry DOI: 10.7270/Q2TB1BQF
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50502564 (CHEMBL4558495) Show SMILES FC12CC3CC(CC(C1)c1ccccc31)(C2)NCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |TLB:14:3:7.6.8:15,13:14:4:1.2.15,THB:8:7:4:1.2.15,8:1:4:7.6.9.14,10:9:4:1.2.15| Show InChI InChI=1S/C33H39ClFN3/c34-24-12-13-28-30(16-24)38-29-11-5-4-10-27(29)31(28)36-14-6-1-7-15-37-33-19-22-17-32(35,21-33)18-23(20-33)26-9-3-2-8-25(22)26/h2-3,8-9,12-13,16,22-23,37H,1,4-7,10-11,14-15,17-21H2,(H,36,38)	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	1.40	n/a	n/a	n/a	n/a	n/a	n/a
University of Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 20 mins followed by subst...				Eur J Med Chem 180: 613-626 (2019) Article DOI: 10.1016/j.ejmech.2019.07.051 BindingDB Entry DOI: 10.7270/Q2P55RRD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50502566 (CHEMBL4438626) Show SMILES FC12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)CCCNc1c2CCCCc2nc2cc(Cl)ccc12 |TLB:14:3:7.6.8:15,13:14:4:1.2.15,THB:8:7:4:1.2.15,8:1:4:7.6.9.14,10:9:4:1.2.15| Show InChI InChI=1S/C32H35ClFN3O/c33-22-11-12-26-28(14-22)36-27-9-4-3-8-25(27)30(26)35-13-5-10-29(38)37-32-17-20-15-31(34,19-32)16-21(18-32)24-7-2-1-6-23(20)24/h1-2,6-7,11-12,14,20-21H,3-5,8-10,13,15-19H2,(H,35,36)(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	1.40	n/a	n/a	n/a	n/a	n/a	n/a
University of Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 20 mins followed by subst...				Eur J Med Chem 180: 613-626 (2019) Article DOI: 10.1016/j.ejmech.2019.07.051 BindingDB Entry DOI: 10.7270/Q2P55RRD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50007796 (CHEMBL3233827) Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1| Show InChI InChI=1S/C38H36ClN3O5.ClH/c1-20-13-21-15-22(14-20)32-29(16-21)42-28-19-24(39)9-10-25(28)35(32)40-11-4-2-3-5-12-41-38(47)23-17-27-34(31(44)18-23)37(46)33-26(36(27)45)7-6-8-30(33)43;/h6-10,13,17-19,21-22,43-44H,2-5,11-12,14-16H2,1H3,(H,40,42)(H,41,47);1H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method				J Med Chem 57: 2549-67 (2014) Article DOI: 10.1021/jm401824w BindingDB Entry DOI: 10.7270/Q2FX7BZ9
					More data for this Ligand-Target Pair
Fatty-acid amide hydrolase 1 (Homo sapiens (Human))	BDBM50236334 (CHEMBL4071240) Show SMILES NC(=O)c1cccc(c1)-c1cccc(OC(=O)NCCCCN2CCN(CC2)c2cccc(Cl)c2Cl)c1 Show InChI InChI=1S/C28H30Cl2N4O3/c29-24-10-5-11-25(26(24)30)34-16-14-33(15-17-34)13-2-1-12-32-28(36)37-23-9-4-7-21(19-23)20-6-3-8-22(18-20)27(31)35/h3-11,18-19H,1-2,12-17H2,(H2,31,35)(H,32,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Bologna Curated by ChEMBL					Assay Description Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followe...				J Med Chem 60: 2287-2304 (2017) Article DOI: 10.1021/acs.jmedchem.6b01578 BindingDB Entry DOI: 10.7270/Q29S1T9P
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50231951 (2,5-bis(6-((2-methoxybenzyl)(ethyl)amino)hexylamin...) Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC |w:18.18| Show InChI InChI=1S/C38H56N4O4/c1-5-41(29-31-19-11-13-21-37(31)45-3)25-17-9-7-15-23-39-33-27-36(44)34(28-35(33)43)40-24-16-8-10-18-26-42(6-2)30-32-20-12-14-22-38(32)46-4/h11-14,19-23,27-28,40,43-44H,5-10,15-18,24-26,29-30H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Alma Mater Studiorum University of Bologna Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE by Ellman's assay				Bioorg Med Chem Lett 23: 6254-8 (2013) Article DOI: 10.1016/j.bmcl.2013.09.091 BindingDB Entry DOI: 10.7270/Q22F7RDV
					More data for this Ligand-Target Pair

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