Compile Data Set for Download or QSAR

Found 321 hits with Last Name = 'qin' and Initial = 'hl'   

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
Cannabinoid receptor 1 (Homo sapiens (Human))	BDBM50537515 (CHEMBL4644088) Show SMILES FC(F)(F)c1ccc(cc1)C#Cc1ccc(s1)-c1c(CNS(=O)(=O)N2CCCC2)c(cn1-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C34H32Cl2F3N5O3S2/c35-25-11-14-30(29(36)20-25)44-22-28(33(45)41-42-16-2-1-3-17-42)27(21-40-49(46,47)43-18-4-5-19-43)32(44)31-15-13-26(48-31)12-8-23-6-9-24(10-7-23)34(37,38)39/h6-7,9-11,13-15,20,22,40H,1-5,16-19,21H2,(H,41,45)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of Protein kinase C alpha expressed in Sf-9 cells				Eur J Med Chem 162: 679-734 (2019) Article DOI: 10.1016/j.ejmech.2018.11.017 BindingDB Entry DOI: 10.7270/Q21839DX
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50537520 (CHEMBL4649783) Show SMILES CC(=O)N1CCc2ccc(NS(=O)(=O)c3c(Cl)nc4SCCn34)cc12 Show InChI InChI=1S/C15H15ClN4O3S2/c1-9(21)19-5-4-10-2-3-11(8-12(10)19)18-25(22,23)14-13(16)17-15-20(14)6-7-24-15/h2-3,8,18H,4-7H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of Protein kinase C alpha expressed in Sf-9 cells				Eur J Med Chem 162: 679-734 (2019) Article DOI: 10.1016/j.ejmech.2018.11.017 BindingDB Entry DOI: 10.7270/Q21839DX
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50537518 (CHEMBL4635924) Show SMILES Clc1nc2SCCn2c1S(Cl)(=O)=O Show InChI InChI=1S/C5H4Cl2N2O2S2/c6-3-4(13(7,10)11)9-1-2-12-5(9)8-3/h1-2H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of Protein kinase C alpha expressed in Sf-9 cells				Eur J Med Chem 162: 679-734 (2019) Article DOI: 10.1016/j.ejmech.2018.11.017 BindingDB Entry DOI: 10.7270/Q21839DX
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50537519 (CHEMBL4638578) Show SMILES Clc1nc2SCCn2c1S(=O)(=O)Nc1ccc2[nH]ccc2c1 Show InChI InChI=1S/C13H11ClN4O2S2/c14-11-12(18-5-6-21-13(18)16-11)22(19,20)17-9-1-2-10-8(7-9)3-4-15-10/h1-4,7,15,17H,5-6H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of Protein kinase C alpha expressed in Sf-9 cells				Eur J Med Chem 162: 679-734 (2019) Article DOI: 10.1016/j.ejmech.2018.11.017 BindingDB Entry DOI: 10.7270/Q21839DX
					More data for this Ligand-Target Pair
Cannabinoid receptor 2 (Homo sapiens (Human))	BDBM50537515 (CHEMBL4644088) Show SMILES FC(F)(F)c1ccc(cc1)C#Cc1ccc(s1)-c1c(CNS(=O)(=O)N2CCCC2)c(cn1-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1 Show InChI InChI=1S/C34H32Cl2F3N5O3S2/c35-25-11-14-30(29(36)20-25)44-22-28(33(45)41-42-16-2-1-3-17-42)27(21-40-49(46,47)43-18-4-5-19-43)32(44)31-15-13-26(48-31)12-8-23-6-9-24(10-7-23)34(37,38)39/h6-7,9-11,13-15,20,22,40H,1-5,16-19,21H2,(H,41,45)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of Protein kinase C eta expressed in Sf-9 cells				Eur J Med Chem 162: 679-734 (2019) Article DOI: 10.1016/j.ejmech.2018.11.017 BindingDB Entry DOI: 10.7270/Q21839DX
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50528693 (CHEMBL4513389) Show SMILES COc1ccc(cc1)-c1nn(c2OS(=O)(=O)CCc12)-c1ccccc1Cl Show InChI InChI=1S/C18H15ClN2O4S/c1-24-13-8-6-12(7-9-13)17-14-10-11-26(22,23)25-18(14)21(20-17)16-5-3-2-4-15(16)19/h2-9H,10-11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Anhui Medical University Curated by ChEMBL					Assay Description Inhibition of equine serum BChE using varying levels of butyrylthiocholine iodide as substrate by Line weaver Burk reciprocal plot analysis				Eur J Med Chem 181: (2019) Article DOI: 10.1016/j.ejmech.2019.111598 BindingDB Entry DOI: 10.7270/Q24F1V59
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50537512 (CHEMBL4637934) Show SMILES CC(=O)C(=N/Nc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)Nc2nnc(s2)S(N)(=O)=O)c1-c1ccccc1)\C(=O)c1ccccc1 Show InChI InChI=1S/C31H24N12O8S4/c1-16(44)22(25(45)18-11-6-3-7-12-18)37-36-19-13-8-14-20(15-19)43-24(17-9-4-2-5-10-17)21(26(46)34-28-38-40-30(52-28)54(32,48)49)23(42-43)27(47)35-29-39-41-31(53-29)55(33,50)51/h2-15,36H,1H3,(H2,32,48,49)(H2,33,50,51)(H,34,38,46)(H,35,39,47)/b37-22+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	119	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of Protein kinase C eta expressed in Sf-9 cells				Eur J Med Chem 162: 679-734 (2019) Article DOI: 10.1016/j.ejmech.2018.11.017 BindingDB Entry DOI: 10.7270/Q21839DX
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50528690 (CHEMBL4545271) Show SMILES COc1ccc(cc1)-c1nn(c2OS(=O)(=O)CCc12)-c1ccccc1F Show InChI InChI=1S/C18H15FN2O4S/c1-24-13-8-6-12(7-9-13)17-14-10-11-26(22,23)25-18(14)21(20-17)16-5-3-2-4-15(16)19/h2-9H,10-11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	145	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Anhui Medical University Curated by ChEMBL					Assay Description Inhibition of equine serum BChE using varying levels of butyrylthiocholine iodide as substrate by Line weaver Burk reciprocal plot analysis				Eur J Med Chem 181: (2019) Article DOI: 10.1016/j.ejmech.2019.111598 BindingDB Entry DOI: 10.7270/Q24F1V59
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM34152 (CHEMBL362628 | E-6801) Show SMILES CN(C)CCc1c[nH]c2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc12 Show InChI InChI=1S/C17H18ClN5O2S2/c1-22(2)6-5-11-10-19-14-4-3-12(9-13(11)14)21-27(24,25)16-15(18)20-17-23(16)7-8-26-17/h3-4,7-10,19,21H,5-6H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	312	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of Protein kinase C alpha expressed in Sf-9 cells				Eur J Med Chem 162: 679-734 (2019) Article DOI: 10.1016/j.ejmech.2018.11.017 BindingDB Entry DOI: 10.7270/Q21839DX
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 6 (Homo sapiens (Human))	BDBM50537521 (CHEMBL4632617) Show SMILES O=S(=O)(Nc1ccc2sc(nc2c1)N1CCNCC1)c1cccc2ccccc12 Show InChI InChI=1S/C21H20N4O2S2/c26-29(27,20-7-3-5-15-4-1-2-6-17(15)20)24-16-8-9-19-18(14-16)23-21(28-19)25-12-10-22-11-13-25/h1-9,14,22,24H,10-13H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of Protein kinase C delta expressed in Sf-9 cells				Eur J Med Chem 162: 679-734 (2019) Article DOI: 10.1016/j.ejmech.2018.11.017 BindingDB Entry DOI: 10.7270/Q21839DX
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM193743 (Ethyl 3-oxo-2-(2-(3-(5-phenyl-3,4-bis((5-sulfamoyl...) Show SMILES CCCC(=O)C(=N\Nc1cccc(c1)-n1nc(C(=O)Nc2nnc(s2)S(N)(=O)=O)c(C(=O)Nc2nnc(s2)S(N)(=O)=O)c1-c1ccccc1)\C(=O)OCC Show InChI InChI=1S/C29H28N12O9S4/c1-3-9-18(42)20(25(45)50-4-2)35-34-16-12-8-13-17(14-16)41-22(15-10-6-5-7-11-15)19(23(43)32-26-36-38-28(51-26)53(30,46)47)21(40-41)24(44)33-27-37-39-29(52-27)54(31,48)49/h5-8,10-14,34H,3-4,9H2,1-2H3,(H2,30,46,47)(H2,31,48,49)(H,32,36,43)(H,33,37,44)/b35-20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	884	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of Protein kinase C alpha expressed in Sf-9 cells				Eur J Med Chem 162: 679-734 (2019) Article DOI: 10.1016/j.ejmech.2018.11.017 BindingDB Entry DOI: 10.7270/Q21839DX
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50515806 (CHEMBL4533252) Show SMILES COc1ccc(cc1)C1=NN(C(C1)c1ccc(OS(N)(=O)=O)cc1)C(C)=O |t:9| Show InChI InChI=1S/C18H19N3O5S/c1-12(22)21-18(14-5-9-16(10-6-14)26-27(19,23)24)11-17(20-21)13-3-7-15(25-2)8-4-13/h3-10,18H,11H2,1-2H3,(H2,19,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of Protein kinase C alpha expressed in Sf-9 cells				Eur J Med Chem 162: 679-734 (2019) Article DOI: 10.1016/j.ejmech.2018.11.017 BindingDB Entry DOI: 10.7270/Q21839DX
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50537510 (CHEMBL4644942) Show SMILES NS(=O)(=O)c1ccc(cc1)N1C(=O)CC\C1=C/C(=O)c1ccc(cc1Cl)[N+]([O-])=O Show InChI InChI=1S/C18H14ClN3O6S/c19-16-9-13(22(25)26)3-7-15(16)17(23)10-12-4-8-18(24)21(12)11-1-5-14(6-2-11)29(20,27)28/h1-3,5-7,9-10H,4,8H2,(H2,20,27,28)/b12-10+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.460	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of Protein kinase C eta expressed in Sf-9 cells				Eur J Med Chem 162: 679-734 (2019) Article DOI: 10.1016/j.ejmech.2018.11.017 BindingDB Entry DOI: 10.7270/Q21839DX
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50537511 (CHEMBL4633178) Show SMILES NS(=O)(=O)c1ccc(cc1)N1C(=O)CC\C1=C/C(=O)c1cccc(F)c1 Show InChI InChI=1S/C18H15FN2O4S/c19-13-3-1-2-12(10-13)17(22)11-15-6-9-18(23)21(15)14-4-7-16(8-5-14)26(20,24)25/h1-5,7-8,10-11H,6,9H2,(H2,20,24,25)/b15-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.460	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of Protein kinase C eta expressed in Sf-9 cells				Eur J Med Chem 162: 679-734 (2019) Article DOI: 10.1016/j.ejmech.2018.11.017 BindingDB Entry DOI: 10.7270/Q21839DX
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5.20	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of horse serum BChE using butrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 min...				Bioorg Med Chem 24: 2352-9 (2016) Article DOI: 10.1016/j.bmc.2016.04.015 BindingDB Entry DOI: 10.7270/Q2S46TVJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carboxylic ester hydrolase (Equus caballus (Horse))	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 UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5.90	n/a	n/a	n/a	n/a	8.0	25
Wuhan University of Technology					Assay Description This spectrophotometric assay is based on the reaction of 5,5-dithio-bis(2-nitrobenzoic)acid (DTNB) with thiocholine to yield a colored product. Sh...				Chem Biol Drug Des 88: 889-898 (2016) Article DOI: 10.1111/cbdd.12822 BindingDB Entry DOI: 10.7270/Q2TX3D65
					More data for this Ligand-Target Pair				3D Structure (crystal)
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50002692 ((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...) Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	12.7	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of HIV-1 reverse transcriptase after 1 hr by ELISA				Eur J Med Chem 181: (2019) Article DOI: 10.1016/j.ejmech.2019.111566 BindingDB Entry DOI: 10.7270/Q2SN0DDN
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50252033 (CHEMBL4078023) Show SMILES [#6]-[#7]1-[#6]\[#6](=[#6]/c2nc(-[#6])c(-[#6])nc2-[#6])\[#6](=[#7]/[#8])\[#6](\[#6]-1)=[#6]\c1nc(-[#6])c(-[#6])nc1-[#6] Show InChI InChI=1S/C22H28N6O/c1-12-14(3)25-20(16(5)23-12)8-18-10-28(7)11-19(22(18)27-29)9-21-17(6)24-13(2)15(4)26-21/h8-9,29H,10-11H2,1-7H3/b18-8+,19-9+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells pr...				Eur J Med Chem 135: 34-48 (2017) Article DOI: 10.1016/j.ejmech.2017.04.025 BindingDB Entry DOI: 10.7270/Q2H41TV5
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50252035 (CHEMBL4064361) Show SMILES COc1cc(Br)c(\C=C2/CN(C)C/C(=C\c3nc(C)c(C)nc3C)/C/2=N\O)cc1OC Show InChI InChI=1S/C23H27BrN4O3/c1-13-14(2)26-20(15(3)25-13)8-18-12-28(4)11-17(23(18)27-29)7-16-9-21(30-5)22(31-6)10-19(16)24/h7-10,29H,11-12H2,1-6H3/b17-7+,18-8+,27-23-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells pr...				Eur J Med Chem 135: 34-48 (2017) Article DOI: 10.1016/j.ejmech.2017.04.025 BindingDB Entry DOI: 10.7270/Q2H41TV5
					More data for this Ligand-Target Pair
Carbonic anhydrase 4 (Homo sapiens (Human))	BDBM50515806 (CHEMBL4533252) Show SMILES COc1ccc(cc1)C1=NN(C(C1)c1ccc(OS(N)(=O)=O)cc1)C(C)=O |t:9| Show InChI InChI=1S/C18H19N3O5S/c1-12(22)21-18(14-5-9-16(10-6-14)26-27(19,23)24)11-17(20-21)13-3-7-15(25-2)8-4-13/h3-10,18H,11H2,1-2H3,(H2,19,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of Protein kinase C eta expressed in Sf-9 cells				Eur J Med Chem 162: 679-734 (2019) Article DOI: 10.1016/j.ejmech.2018.11.017 BindingDB Entry DOI: 10.7270/Q21839DX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Anhui Medical University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by El...				Eur J Med Chem 181: (2019) Article DOI: 10.1016/j.ejmech.2019.111598 BindingDB Entry DOI: 10.7270/Q24F1V59
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	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)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	8.0	25
Wuhan University of Technology					Assay Description This spectrophotometric assay is based on the reaction of 5,5-dithio-bis(2-nitrobenzoic)acid (DTNB) with thiocholine to yield a colored product. Sh...				Chem Biol Drug Des 88: 889-898 (2016) Article DOI: 10.1111/cbdd.12822 BindingDB Entry DOI: 10.7270/Q2TX3D65
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50161803 (CHEMBL3785375) Show SMILES COc1cc(\C=C2/CN(C)C\C(=C/c3cc(OC)c(OC)c(OC)c3Br)C2=O)c(Br)c(OC)c1OC Show InChI InChI=1S/C26H29Br2NO7/c1-29-12-16(8-14-10-18(31-2)23(33-4)25(35-6)20(14)27)22(30)17(13-29)9-15-11-19(32-3)24(34-5)26(36-7)21(15)28/h8-11H,12-13H2,1-7H3/b16-8+,17-9+	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mi...				Bioorg Med Chem 24: 2352-9 (2016) Article DOI: 10.1016/j.bmc.2016.04.015 BindingDB Entry DOI: 10.7270/Q2S46TVJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	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)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mi...				Bioorg Med Chem 24: 2352-9 (2016) Article DOI: 10.1016/j.bmc.2016.04.015 BindingDB Entry DOI: 10.7270/Q2S46TVJ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50252089 (CHEMBL4083642) Show SMILES CN1C\C(=C/c2nc(C)c(C)nc2C)C(=O)\C(C1)=C\c1nc(C)c(C)nc1C Show InChI InChI=1S/C22H27N5O/c1-12-14(3)25-20(16(5)23-12)8-18-10-27(7)11-19(22(18)28)9-21-17(6)24-13(2)15(4)26-21/h8-9H,10-11H2,1-7H3/b18-8+,19-9+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells pr...				Eur J Med Chem 135: 34-48 (2017) Article DOI: 10.1016/j.ejmech.2017.04.025 BindingDB Entry DOI: 10.7270/Q2H41TV5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM203833 (2-(2-Bromo-3,4,5-trimethoxy-benzylidene)-4-methyl-...) Show SMILES COc1cc(\C=C2/CC(C)c3ccccc3C2=O)c(Br)c(OC)c1OC Show InChI InChI=1S/C21H21BrO4/c1-12-9-14(19(23)16-8-6-5-7-15(12)16)10-13-11-17(24-2)20(25-3)21(26-4)18(13)22/h5-8,10-12H,9H2,1-4H3/b14-10+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	8.0	25
Wuhan University of Technology					Assay Description This spectrophotometric assay is based on the reaction of 5,5-dithio-bis(2-nitrobenzoic)acid (DTNB) with thiocholine to yield a colored product. Sh...				Chem Biol Drug Des 88: 889-898 (2016) Article DOI: 10.1111/cbdd.12822 BindingDB Entry DOI: 10.7270/Q2TX3D65
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Rattus norvegicus (rat))	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 UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	7.4	38
Wuhan University of Technology					Assay Description A fluorimetric method reported by Matsumoto et al.[T. Matsumoto, O. Suzuki, T. Furuta, M. Asai, Y. Kurokawa, Y. Nimura, Y. Katsumata, I. Takahashi. C...				Chem Biol Drug Des 88: 889-898 (2016) Article DOI: 10.1111/cbdd.12822 BindingDB Entry DOI: 10.7270/Q2TX3D65
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5446 (CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...) Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50614390 (CHEMBL5271106) Show SMILES [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#8]\[#7]=[#6]1\[#6](\[#6]-[#7](-[#6])-[#6]\[#6]\1=[#6]/c1cc(-[#8]-[#6])c(-[#8]-[#6])c(-[#8]-[#6])c1Br)=[#6]\c1cc(-[#8]-[#6])c(-[#8]-[#6])c(-[#8]-[#6])c1Br Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mi...				Bioorg Med Chem 24: 2352-9 (2016) Article DOI: 10.1016/j.bmc.2016.04.015 BindingDB Entry DOI: 10.7270/Q2S46TVJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	59	n/a	n/a	n/a	n/a	8.0	25
Wuhan University of Technology					Assay Description This spectrophotometric assay is based on the reaction of 5,5-dithio-bis(2-nitrobenzoic)acid (DTNB) with thiocholine to yield a colored product. Sh...				Chem Biol Drug Des 88: 889-898 (2016) Article DOI: 10.1111/cbdd.12822 BindingDB Entry DOI: 10.7270/Q2TX3D65
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5446 (CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...) Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells pr...				Eur J Med Chem 135: 34-48 (2017) Article DOI: 10.1016/j.ejmech.2017.04.025 BindingDB Entry DOI: 10.7270/Q2H41TV5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50252090 (CHEMBL4063890) Show SMILES COc1cc(Br)c(\C=C2/CN(C)C\C(=C/c3nc(C)c(C)nc3C)C2=O)cc1OC Show InChI InChI=1S/C23H26BrN3O3/c1-13-14(2)26-20(15(3)25-13)8-18-12-27(4)11-17(23(18)28)7-16-9-21(29-5)22(30-6)10-19(16)24/h7-10H,11-12H2,1-6H3/b17-7+,18-8+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells pr...				Eur J Med Chem 135: 34-48 (2017) Article DOI: 10.1016/j.ejmech.2017.04.025 BindingDB Entry DOI: 10.7270/Q2H41TV5
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50614382 (CHEMBL5279636) Show SMILES [#6]-[#8]-c1cc(\[#6]=[#6]2/[#6]-[#7](-[#6])-[#6]/[#6](=[#6]\c3cc(-[#8]-[#6])c(-[#8]-[#6])c(-[#8]-[#6])c3Br)/[#6]/2=[#7]/[#8])c(Br)c(-[#8]-[#6])c1-[#8]-[#6] Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Rattus norvegicus (rat))	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 KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	7.4	38
Wuhan University of Technology					Assay Description A fluorimetric method reported by Matsumoto et al.[T. Matsumoto, O. Suzuki, T. Furuta, M. Asai, Y. Kurokawa, Y. Nimura, Y. Katsumata, I. Takahashi. C...				Chem Biol Drug Des 88: 889-898 (2016) Article DOI: 10.1111/cbdd.12822 BindingDB Entry DOI: 10.7270/Q2TX3D65
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM203832 ((2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]...) Show SMILES COc1ccc(\C=C2/CC(C)c3ccccc3C2=O)c(Cl)c1OC Show InChI InChI=1S/C20H19ClO3/c1-12-10-14(19(22)16-7-5-4-6-15(12)16)11-13-8-9-17(23-2)20(24-3)18(13)21/h4-9,11-12H,10H2,1-3H3/b14-11+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	8.0	25
Wuhan University of Technology					Assay Description This spectrophotometric assay is based on the reaction of 5,5-dithio-bis(2-nitrobenzoic)acid (DTNB) with thiocholine to yield a colored product. Sh...				Chem Biol Drug Des 88: 889-898 (2016) Article DOI: 10.1111/cbdd.12822 BindingDB Entry DOI: 10.7270/Q2TX3D65
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50528685 (CHEMBL4457213) Show SMILES Fc1ccccc1-n1nc(C2CC2)c2CCS(=O)(=O)Oc12 Show InChI InChI=1S/C14H13FN2O3S/c15-11-3-1-2-4-12(11)17-14-10(7-8-21(18,19)20-14)13(16-17)9-5-6-9/h1-4,9H,5-8H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	199	n/a	n/a	n/a	n/a	n/a	n/a
Anhui Medical University Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by ...				Eur J Med Chem 181: (2019) Article DOI: 10.1016/j.ejmech.2019.111598 BindingDB Entry DOI: 10.7270/Q24F1V59
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM203851 (2-(2-Bromo-3,4,5-trimethoxy-benzylidene)-5,8-dimet...) Show SMILES COc1ccc(OC)c2C(=O)\C(CCc12)=C\c1cc(OC)c(OC)c(OC)c1Br Show InChI InChI=1S/C22H23BrO6/c1-25-15-8-9-16(26-2)18-14(15)7-6-12(20(18)24)10-13-11-17(27-3)21(28-4)22(29-5)19(13)23/h8-11H,6-7H2,1-5H3/b12-10+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	8.0	25
Wuhan University of Technology					Assay Description This spectrophotometric assay is based on the reaction of 5,5-dithio-bis(2-nitrobenzoic)acid (DTNB) with thiocholine to yield a colored product. Sh...				Chem Biol Drug Des 88: 889-898 (2016) Article DOI: 10.1111/cbdd.12822 BindingDB Entry DOI: 10.7270/Q2TX3D65
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50526706 (CHEMBL4545676) Show SMILES COc1ccccc1C(=O)CC1(O)C(=O)Nc2ccc(Cl)cc12 Show InChI InChI=1S/C17H14ClNO4/c1-23-15-5-3-2-4-11(15)14(20)9-17(22)12-8-10(18)6-7-13(12)19-16(17)21/h2-8,22H,9H2,1H3,(H,19,21)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of HIV-1 reverse transcriptase after 1 hr by ELISA				Eur J Med Chem 181: (2019) Article DOI: 10.1016/j.ejmech.2019.111566 BindingDB Entry DOI: 10.7270/Q2SN0DDN
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50528693 (CHEMBL4513389) Show SMILES COc1ccc(cc1)-c1nn(c2OS(=O)(=O)CCc12)-c1ccccc1Cl Show InChI InChI=1S/C18H15ClN2O4S/c1-24-13-8-6-12(7-9-13)17-14-10-11-26(22,23)25-18(14)21(20-17)16-5-3-2-4-15(16)19/h2-9H,10-11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	420	n/a	n/a	n/a	n/a	n/a	n/a
Anhui Medical University Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by ...				Eur J Med Chem 181: (2019) Article DOI: 10.1016/j.ejmech.2019.111598 BindingDB Entry DOI: 10.7270/Q24F1V59
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (RAT)	BDBM50537507 (CHEMBL4638485) Show SMILES COc1cc(\C=C2/C=C(N(C2=O)c2ccc(cc2)S(N)(=O)=O)c2ccc(Cl)cc2)cc(OC)c1OC |c:7| Show InChI InChI=1S/C26H23ClN2O6S/c1-33-23-13-16(14-24(34-2)25(23)35-3)12-18-15-22(17-4-6-19(27)7-5-17)29(26(18)30)20-8-10-21(11-9-20)36(28,31)32/h4-15H,1-3H3,(H2,28,31,32)/b18-12+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	420	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of Protein kinase C eta expressed in Sf-9 cells				Eur J Med Chem 162: 679-734 (2019) Article DOI: 10.1016/j.ejmech.2018.11.017 BindingDB Entry DOI: 10.7270/Q21839DX
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM50528690 (CHEMBL4545271) Show SMILES COc1ccc(cc1)-c1nn(c2OS(=O)(=O)CCc12)-c1ccccc1F Show InChI InChI=1S/C18H15FN2O4S/c1-24-13-8-6-12(7-9-13)17-14-10-11-26(22,23)25-18(14)21(20-17)16-5-3-2-4-15(16)19/h2-9H,10-11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	460	n/a	n/a	n/a	n/a	n/a	n/a
Anhui Medical University Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by ...				Eur J Med Chem 181: (2019) Article DOI: 10.1016/j.ejmech.2019.111598 BindingDB Entry DOI: 10.7270/Q24F1V59
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50614381 (CHEMBL5275872) Show SMILES [#6]-[#8]-c1cc(\[#6]=[#6]2/[#6]-[#6](-[#6])-[#6]/[#6](=[#6]\c3cc(-[#8]-[#6])c(-[#8]-[#6])c(-[#8]-[#6])c3Br)/[#6]/2=[#7]/[#8])c(Br)c(-[#8]-[#6])c1-[#8]-[#6] Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50161797 (CHEMBL3785402) Show SMILES COc1cc(\C=C2/CC(C\C(=C/c3cc(OC)c(OC)c(OC)c3Br)C2=O)C(C)C)c(Br)c(OC)c1OC Show InChI InChI=1S/C29H34Br2O7/c1-15(2)16-9-19(11-17-13-21(33-3)26(35-5)28(37-7)23(17)30)25(32)20(10-16)12-18-14-22(34-4)27(36-6)29(38-8)24(18)31/h11-16H,9-10H2,1-8H3/b19-11+,20-12+	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	510	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mi...				Bioorg Med Chem 24: 2352-9 (2016) Article DOI: 10.1016/j.bmc.2016.04.015 BindingDB Entry DOI: 10.7270/Q2S46TVJ
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM11682 (2,3-dihydroxybutanedioic acid; 3-[(1S)-1-(dimethyl...) Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C |r| Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	560	n/a	n/a	n/a	n/a	n/a	n/a
Anhui Medical University Curated by ChEMBL					Assay Description Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by ...				Eur J Med Chem 181: (2019) Article DOI: 10.1016/j.ejmech.2019.111598 BindingDB Entry DOI: 10.7270/Q24F1V59
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM203860 (2-(2-Bromo-3,4,5-trimethoxy-benzylidene)-7-nitro-t...) Show SMILES COc1cc(\C=C2/CCc3ccc(cc3C2=O)[N+]([O-])=O)c(Br)c(OC)c1OC Show InChI InChI=1S/C20H18BrNO6/c1-26-16-9-13(17(21)20(28-3)19(16)27-2)8-12-5-4-11-6-7-14(22(24)25)10-15(11)18(12)23/h6-10H,4-5H2,1-3H3/b12-8+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	570	n/a	n/a	n/a	n/a	8.0	25
Wuhan University of Technology					Assay Description This spectrophotometric assay is based on the reaction of 5,5-dithio-bis(2-nitrobenzoic)acid (DTNB) with thiocholine to yield a colored product. Sh...				Chem Biol Drug Des 88: 889-898 (2016) Article DOI: 10.1111/cbdd.12822 BindingDB Entry DOI: 10.7270/Q2TX3D65
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (RAT)	BDBM50487330 (CHEMBL4638767) Show SMILES NS(=O)(=O)c1ccc(cc1)N1C(=O)\C(=C\c2ccc(cc2)C(F)(F)F)C=C1c1ccc(Cl)cc1 |c:27| Show InChI InChI=1S/C27H31NO2S2/c29-19-7-14-26-25(17-15-23-11-5-2-6-12-23)28-27(32-26)18-16-24(30)21-31-20-8-13-22-9-3-1-4-10-22/h1-6,9-12,16,18,29H,7-8,13-15,17,19-21H2/b18-16+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	620	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Tested for inhibition of cGMP-dependent protein kinase from bovine lung				Eur J Med Chem 162: 679-734 (2019) Article DOI: 10.1016/j.ejmech.2018.11.017 BindingDB Entry DOI: 10.7270/Q21839DX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50161802 (CHEMBL3787299) Show SMILES COc1ccc(\C=C2/CN(C)C\C(=C/c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC Show InChI InChI=1S/C24H25Cl2NO5/c1-27-12-16(10-14-6-8-18(29-2)23(31-4)20(14)25)22(28)17(13-27)11-15-7-9-19(30-3)24(32-5)21(15)26/h6-11H,12-13H2,1-5H3/b16-10+,17-11+	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	630	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 10 mi...				Bioorg Med Chem 24: 2352-9 (2016) Article DOI: 10.1016/j.bmc.2016.04.015 BindingDB Entry DOI: 10.7270/Q2S46TVJ
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM222462 ((E)-4-[4-(2-Chlorobenzylidene)-2-(4-chlorophenyl)-...) Show SMILES NS(=O)(=O)c1ccc(cc1)N1C(=O)\C(=C/c2ccccc2Cl)N=C1c1ccc(Cl)cc1 |c:24| Show InChI InChI=1S/C22H15Cl2N3O3S/c23-16-7-5-14(6-8-16)21-26-20(13-15-3-1-2-4-19(15)24)22(28)27(21)17-9-11-18(12-10-17)31(25,29)30/h1-13H,(H2,25,29,30)/b20-13+	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	860	n/a	n/a	n/a	n/a	n/a	n/a
Wuhan University of Technology Curated by ChEMBL					Assay Description Inhibition of recombinant human COX2 by EIA				Eur J Med Chem 173: 117-153 (2019) Article DOI: 10.1016/j.ejmech.2019.03.063 BindingDB Entry DOI: 10.7270/Q2QJ7MMT
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Rattus norvegicus (rat))	BDBM203833 (2-(2-Bromo-3,4,5-trimethoxy-benzylidene)-4-methyl-...) Show SMILES COc1cc(\C=C2/CC(C)c3ccccc3C2=O)c(Br)c(OC)c1OC Show InChI InChI=1S/C21H21BrO4/c1-12-9-14(19(23)16-8-6-5-7-15(12)16)10-13-11-17(24-2)20(25-3)21(26-4)18(13)22/h5-8,10-12H,9H2,1-4H3/b14-10+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	880	n/a	n/a	n/a	n/a	7.4	38
Wuhan University of Technology					Assay Description A fluorimetric method reported by Matsumoto et al.[T. Matsumoto, O. Suzuki, T. Furuta, M. Asai, Y. Kurokawa, Y. Nimura, Y. Katsumata, I. Takahashi. C...				Chem Biol Drug Des 88: 889-898 (2016) Article DOI: 10.1111/cbdd.12822 BindingDB Entry DOI: 10.7270/Q2TX3D65
					More data for this Ligand-Target Pair

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