Compile Data Set for Download or QSAR

Found 103 hits with Last Name = 'tramarin' 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))	BDBM50509708 (CHEMBL4458648) Show SMILES S=C(NCc1ccccc1)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C21H22N4S/c26-21(22-14-15-8-2-1-3-9-15)25-24-20-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,23,24)(H2,22,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	121	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Mixed type inhibition of recombinant human AChE assessed as dissociation constant using acetylthiocholine iodide as substrate incubated for 10 mins b...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449738 (CHEMBL4174958) Show SMILES Nc1c2CCCCc2nc2NC(=S)NC(c3cccc(Br)c3)c12 Show InChI InChI=1S/C17H17BrN4S/c18-10-5-3-4-9(8-10)15-13-14(19)11-6-1-2-7-12(11)20-16(13)22-17(23)21-15/h3-5,8,15H,1-2,6-7H2,(H4,19,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	147	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Laboratory of Medicinal Chemistry (IQOG, CSIC) Curated by ChEMBL					Assay Description Non-competitive inhibition of recombinant human AChE expressed in HEK293 cells assessed as enzyme-substrate-inhibitor complex using varying levels of...				Eur J Med Chem 155: 839-846 (2018) Article DOI: 10.1016/j.ejmech.2018.06.044 BindingDB Entry DOI: 10.7270/Q2WQ06BW
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50509708 (CHEMBL4458648) Show SMILES S=C(NCc1ccccc1)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C21H22N4S/c26-21(22-14-15-8-2-1-3-9-15)25-24-20-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,23,24)(H2,22,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	253	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Mixed type inhibition of recombinant human AChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using acetylthiocholine iodi...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449745 (CHEMBL4171520) Show SMILES COc1cccc(c1)C1NC(=S)Nc2nc3CCCCc3c(N)c12 Show InChI InChI=1S/C18H20N4OS/c1-23-11-6-4-5-10(9-11)16-14-15(19)12-7-2-3-8-13(12)20-17(14)22-18(24)21-16/h4-6,9,16H,2-3,7-8H2,1H3,(H4,19,20,21,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.88E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Laboratory of Medicinal Chemistry (IQOG, CSIC) Curated by ChEMBL					Assay Description Non-competitive inhibition of recombinant human AChE expressed in HEK293 cells assessed as enzyme-substrate-inhibitor complex using varying levels of...				Eur J Med Chem 155: 839-846 (2018) Article DOI: 10.1016/j.ejmech.2018.06.044 BindingDB Entry DOI: 10.7270/Q2WQ06BW
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50509709 (CHEMBL4441059) Show SMILES Cl.[O-][N+](=O)c1ccc(cc1)-n1cc(COc2ccc(\C=N\Nc3c4CCCCc4nc4ccccc34)cc2)nn1 Show InChI InChI=1S/C29H25N7O3/c37-36(38)23-13-11-22(12-14-23)35-18-21(32-34-35)19-39-24-15-9-20(10-16-24)17-30-33-29-25-5-1-3-7-27(25)31-28-8-4-2-6-26(28)29/h1,3,5,7,9-18H,2,4,6,8,19H2,(H,31,33)/b30-17+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50509708 (CHEMBL4458648) Show SMILES S=C(NCc1ccccc1)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C21H22N4S/c26-21(22-14-15-8-2-1-3-9-15)25-24-20-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,23,24)(H2,22,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50509718 (CHEMBL4466829) Show SMILES Cl.C(Oc1ccc(\C=N\Nc2c3CCCCc3nc3ccccc23)cc1)c1cn(Cc2ccccc2)nn1 Show InChI InChI=1S/C30H28N6O/c1-2-8-23(9-3-1)19-36-20-24(33-35-36)21-37-25-16-14-22(15-17-25)18-31-34-30-26-10-4-6-12-28(26)32-29-13-7-5-11-27(29)30/h1-4,6,8-10,12,14-18,20H,5,7,11,13,19,21H2,(H,32,34)/b31-18+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50449738 (CHEMBL4174958) Show SMILES Nc1c2CCCCc2nc2NC(=S)NC(c3cccc(Br)c3)c12 Show InChI InChI=1S/C17H17BrN4S/c18-10-5-3-4-9(8-10)15-13-14(19)11-6-1-2-7-12(11)20-16(13)22-17(23)21-15/h3-5,8,15H,1-2,6-7H2,(H4,19,20,21,22,23)	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	37	n/a	n/a	n/a	n/a	n/a	n/a
Laboratory of Medicinal Chemistry (IQOG, CSIC) Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine as substrate pretreated for 20 mins followed by substrate addi...				Eur J Med Chem 155: 839-846 (2018) Article DOI: 10.1016/j.ejmech.2018.06.044 BindingDB Entry DOI: 10.7270/Q2WQ06BW
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50509705 (CHEMBL4444030) Show SMILES Cl.NS(=O)(=O)c1ccc(cc1)-n1cc(COc2ccc(\C=N\Nc3c4CCCCc4nc4ccccc34)cc2)nn1 Show InChI InChI=1S/C29H27N7O3S/c30-40(37,38)24-15-11-22(12-16-24)36-18-21(33-35-36)19-39-23-13-9-20(10-14-23)17-31-34-29-25-5-1-3-7-27(25)32-28-8-4-2-6-26(28)29/h1,3,5,7,9-18H,2,4,6,8,19H2,(H,32,34)(H2,30,37,38)/b31-17+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB 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	39	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of ovine COX -1 by colorimetric inhibitor screening assay kit method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					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	40	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Ovis aries (Sheep))	BDBM50509706 (CHEMBL4526428) Show SMILES Cl.Brc1ccc(cc1)-n1cc(COc2ccc(\C=N\Nc3c4CCCCc4nc4ccccc34)cc2)nn1 Show InChI InChI=1S/C29H25BrN6O/c30-21-11-13-23(14-12-21)36-18-22(33-35-36)19-37-24-15-9-20(10-16-24)17-31-34-29-25-5-1-3-7-27(25)32-28-8-4-2-6-26(28)29/h1,3,5,7,9-18H,2,4,6,8,19H2,(H,32,34)/b31-17+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of ovine COX -2 by colorimetric inhibitor screening assay kit method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Ovis aries (Sheep))	BDBM50509704 (CHEMBL4443988) Show SMILES Cl.Clc1ccc(cc1)-n1cc(COc2ccc(\C=N\Nc3c4CCCCc4nc4ccccc34)cc2)nn1 Show InChI InChI=1S/C29H25ClN6O/c30-21-11-13-23(14-12-21)36-18-22(33-35-36)19-37-24-15-9-20(10-16-24)17-31-34-29-25-5-1-3-7-27(25)32-28-8-4-2-6-26(28)29/h1,3,5,7,9-18H,2,4,6,8,19H2,(H,32,34)/b31-17+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of ovine COX -2 by colorimetric inhibitor screening assay kit method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					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	44	n/a	n/a	n/a	n/a	n/a	n/a
Laboratory of Medicinal Chemistry (IQOG, CSIC) Curated by ChEMBL					Assay Description Inhibition of recombinant human serum BChE using butyrylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's me...				Eur J Med Chem 155: 839-846 (2018) Article DOI: 10.1016/j.ejmech.2018.06.044 BindingDB Entry DOI: 10.7270/Q2WQ06BW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM50509710 (CHEMBL4447258) Show SMILES Cl.[O-][N+](=O)c1cccc(c1)-n1cc(COc2ccc(\C=N\Nc3c4CCCCc4nc4ccccc34)cc2)nn1 Show InChI InChI=1S/C29H25N7O3/c37-36(38)23-7-5-6-22(16-23)35-18-21(32-34-35)19-39-24-14-12-20(13-15-24)17-30-33-29-25-8-1-3-10-27(25)31-28-11-4-2-9-26(28)29/h1,3,5-8,10,12-18H,2,4,9,11,19H2,(H,31,33)/b30-17+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Ovis aries (Sheep))	BDBM11639 (4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...) Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)	PDB MMDB KEGG UniProtKB/SwissProt 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	50	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of ovine COX -2 by colorimetric inhibitor screening assay kit method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM50509716 (CHEMBL4445026) Show SMILES Cl.C(Oc1ccc(\C=N\Nc2c3CCCCc3nc3ccccc23)cc1)c1cn(nn1)-c1ccccc1 Show InChI InChI=1S/C29H26N6O/c1-2-8-23(9-3-1)35-19-22(32-34-35)20-36-24-16-14-21(15-17-24)18-30-33-29-25-10-4-6-12-27(25)31-28-13-7-5-11-26(28)29/h1-4,6,8-10,12,14-19H,5,7,11,13,20H2,(H,31,33)/b30-18+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Ovis aries (Sheep))	BDBM50509701 (CHEMBL4592037) Show SMILES Cl.Cc1ccc(cc1)-n1cc(COc2ccc(\C=N\Nc3c4CCCCc4nc4ccccc34)cc2)nn1 Show InChI InChI=1S/C30H28N6O/c1-21-10-14-24(15-11-21)36-19-23(33-35-36)20-37-25-16-12-22(13-17-25)18-31-34-30-26-6-2-4-8-28(26)32-29-9-5-3-7-27(29)30/h2,4,6,8,10-19H,3,5,7,9,20H2,1H3,(H,32,34)/b31-18+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of ovine COX -2 by colorimetric inhibitor screening assay kit method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50509710 (CHEMBL4447258) Show SMILES Cl.[O-][N+](=O)c1cccc(c1)-n1cc(COc2ccc(\C=N\Nc3c4CCCCc4nc4ccccc34)cc2)nn1 Show InChI InChI=1S/C29H25N7O3/c37-36(38)23-7-5-6-22(16-23)35-18-21(32-34-35)19-39-24-14-12-20(13-15-24)17-30-33-29-25-8-1-3-10-27(25)31-28-11-4-2-9-26(28)29/h1,3,5-8,10,12-18H,2,4,9,11,19H2,(H,31,33)/b30-17+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	66	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50509707 (CHEMBL4553902) Show SMILES Cl.COc1ccc(cc1)-n1cc(COc2ccc(\C=N\Nc3c4CCCCc4nc4ccccc34)cc2)nn1 Show InChI InChI=1S/C30H28N6O2/c1-37-24-16-12-23(13-17-24)36-19-22(33-35-36)20-38-25-14-10-21(11-15-25)18-31-34-30-26-6-2-4-8-28(26)32-29-9-5-3-7-27(29)30/h2,4,6,8,10-19H,3,5,7,9,20H2,1H3,(H,32,34)/b31-18+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50509704 (CHEMBL4443988) Show SMILES Cl.Clc1ccc(cc1)-n1cc(COc2ccc(\C=N\Nc3c4CCCCc4nc4ccccc34)cc2)nn1 Show InChI InChI=1S/C29H25ClN6O/c30-21-11-13-23(14-12-21)36-18-22(33-35-36)19-37-24-15-9-20(10-16-24)17-31-34-29-25-5-1-3-7-27(25)32-28-8-4-2-6-26(28)29/h1,3,5,7,9-18H,2,4,6,8,19H2,(H,32,34)/b31-17+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Ovis aries (Sheep))	BDBM50509707 (CHEMBL4553902) Show SMILES Cl.COc1ccc(cc1)-n1cc(COc2ccc(\C=N\Nc3c4CCCCc4nc4ccccc34)cc2)nn1 Show InChI InChI=1S/C30H28N6O2/c1-37-24-16-12-23(13-17-24)36-19-22(33-35-36)20-38-25-14-10-21(11-15-25)18-31-34-30-26-6-2-4-8-28(26)32-29-9-5-3-7-27(29)30/h2,4,6,8,10-19H,3,5,7,9,20H2,1H3,(H,32,34)/b31-18+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of ovine COX -2 by colorimetric inhibitor screening assay kit method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50509701 (CHEMBL4592037) Show SMILES Cl.Cc1ccc(cc1)-n1cc(COc2ccc(\C=N\Nc3c4CCCCc4nc4ccccc34)cc2)nn1 Show InChI InChI=1S/C30H28N6O/c1-21-10-14-24(15-11-21)36-19-23(33-35-36)20-37-25-16-12-22(13-17-25)18-31-34-30-26-6-2-4-8-28(26)32-29-9-5-3-7-27(29)30/h2,4,6,8,10-19H,3,5,7,9,20H2,1H3,(H,32,34)/b31-18+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	76	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50509706 (CHEMBL4526428) Show SMILES Cl.Brc1ccc(cc1)-n1cc(COc2ccc(\C=N\Nc3c4CCCCc4nc4ccccc34)cc2)nn1 Show InChI InChI=1S/C29H25BrN6O/c30-21-11-13-23(14-12-21)36-18-22(33-35-36)19-37-24-15-9-20(10-16-24)17-31-34-29-25-5-1-3-7-27(25)32-28-8-4-2-6-26(28)29/h1,3,5,7,9-18H,2,4,6,8,19H2,(H,32,34)/b31-17+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Ovis aries (Sheep))	BDBM50509708 (CHEMBL4458648) Show SMILES S=C(NCc1ccccc1)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C21H22N4S/c26-21(22-14-15-8-2-1-3-9-15)25-24-20-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,23,24)(H2,22,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of ovine COX -2 by colorimetric inhibitor screening assay kit method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50509715 (CHEMBL4542112) Show SMILES Cl.C#CCOc1ccc(\C=N\Nc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C23H21N3O/c1-2-15-27-18-13-11-17(12-14-18)16-24-26-23-19-7-3-5-9-21(19)25-22-10-6-4-8-20(22)23/h1,3,5,7,9,11-14,16H,4,6,8,10,15H2,(H,25,26)/b24-16+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50509708 (CHEMBL4458648) Show SMILES S=C(NCc1ccccc1)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C21H22N4S/c26-21(22-14-15-8-2-1-3-9-15)25-24-20-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,23,24)(H2,22,25,26)	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	218	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					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	223	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50509712 (CHEMBL4525409) Show SMILES COc1ccc(NC(=S)NNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C21H22N4OS/c1-26-15-12-10-14(11-13-15)22-21(27)25-24-20-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)20/h2,4,6,8,10-13H,3,5,7,9H2,1H3,(H,23,24)(H2,22,25,27)	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	293	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50509717 (CHEMBL4557164) Show SMILES Cl.OC(=O)c1ccc(cc1)-n1cc(COc2ccc(\C=N\Nc3c4CCCCc4nc4ccccc34)cc2)nn1 Show InChI InChI=1S/C30H26N6O3/c37-30(38)21-11-13-23(14-12-21)36-18-22(33-35-36)19-39-24-15-9-20(10-16-24)17-31-34-29-25-5-1-3-7-27(25)32-28-8-4-2-6-26(28)29/h1,3,5,7,9-18H,2,4,6,8,19H2,(H,32,34)(H,37,38)/b31-17+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	304	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50509714 (CHEMBL4459154) Show SMILES NS(=O)(=O)c1ccc(NC(=S)NNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C20H21N5O2S2/c21-29(26,27)14-11-9-13(10-12-14)22-20(28)25-24-19-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)19/h1,3,5,7,9-12H,2,4,6,8H2,(H,23,24)(H2,21,26,27)(H2,22,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	307	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50509703 (CHEMBL4435058) Show SMILES Clc1ccc(NC(=S)NNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C20H19ClN4S/c21-13-9-11-14(12-10-13)22-20(26)25-24-19-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)19/h1,3,5,7,9-12H,2,4,6,8H2,(H,23,24)(H2,22,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	328	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50449741 (CHEMBL4167753) Show SMILES Nc1c2CCCCc2nc2NC(=S)NC(c3ccc(Cl)cc3)c12 Show InChI InChI=1S/C17H17ClN4S/c18-10-7-5-9(6-8-10)15-13-14(19)11-3-1-2-4-12(11)20-16(13)22-17(23)21-15/h5-8,15H,1-4H2,(H4,19,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	372	n/a	n/a	n/a	n/a	n/a	n/a
Laboratory of Medicinal Chemistry (IQOG, CSIC) Curated by ChEMBL					Assay Description Inhibition of recombinant human serum BChE using butyrylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's me...				Eur J Med Chem 155: 839-846 (2018) Article DOI: 10.1016/j.ejmech.2018.06.044 BindingDB Entry DOI: 10.7270/Q2WQ06BW
					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	374	n/a	n/a	n/a	n/a	n/a	n/a
Laboratory of Medicinal Chemistry (IQOG, CSIC) Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine as substrate pretreated for 20 mins followed by substrate addi...				Eur J Med Chem 155: 839-846 (2018) Article DOI: 10.1016/j.ejmech.2018.06.044 BindingDB Entry DOI: 10.7270/Q2WQ06BW
					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	412	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterase (Homo sapiens (Human))	BDBM50509702 (CHEMBL4435178) Show SMILES Brc1ccc(NC(=S)NNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C20H19BrN4S/c21-13-9-11-14(12-10-13)22-20(26)25-24-19-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)19/h1,3,5,7,9-12H,2,4,6,8H2,(H,23,24)(H2,22,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	426	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50509715 (CHEMBL4542112) Show SMILES Cl.C#CCOc1ccc(\C=N\Nc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C23H21N3O/c1-2-15-27-18-13-11-17(12-14-18)16-24-26-23-19-7-3-5-9-21(19)25-22-10-6-4-8-20(22)23/h1,3,5,7,9,11-14,16H,4,6,8,10,15H2,(H,25,26)/b24-16+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	438	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Ovis aries (Sheep))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB MMDB KEGG UniProtKB/SwissProt 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	490	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of ovine COX -2 by colorimetric inhibitor screening assay kit method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50509709 (CHEMBL4441059) Show SMILES Cl.[O-][N+](=O)c1ccc(cc1)-n1cc(COc2ccc(\C=N\Nc3c4CCCCc4nc4ccccc34)cc2)nn1 Show InChI InChI=1S/C29H25N7O3/c37-36(38)23-13-11-22(12-14-23)35-18-21(32-34-35)19-39-24-15-9-20(10-16-24)17-30-33-29-25-5-1-3-7-27(25)31-28-8-4-2-6-26(28)29/h1,3,5,7,9-18H,2,4,6,8,19H2,(H,31,33)/b30-17+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	535	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50509718 (CHEMBL4466829) Show SMILES Cl.C(Oc1ccc(\C=N\Nc2c3CCCCc3nc3ccccc23)cc1)c1cn(Cc2ccccc2)nn1 Show InChI InChI=1S/C30H28N6O/c1-2-8-23(9-3-1)19-36-20-24(33-35-36)21-37-25-16-14-22(15-17-25)18-31-34-30-26-10-4-6-12-28(26)32-29-13-7-5-11-27(29)30/h1-4,6,8-10,12,14-18,20H,5,7,11,13,19,21H2,(H,32,34)/b31-18+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	547	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50509712 (CHEMBL4525409) Show SMILES COc1ccc(NC(=S)NNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C21H22N4OS/c1-26-15-12-10-14(11-13-15)22-21(27)25-24-20-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)20/h2,4,6,8,10-13H,3,5,7,9H2,1H3,(H,23,24)(H2,22,25,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	568	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50509702 (CHEMBL4435178) Show SMILES Brc1ccc(NC(=S)NNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C20H19BrN4S/c21-13-9-11-14(12-10-13)22-20(26)25-24-19-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)19/h1,3,5,7,9-12H,2,4,6,8H2,(H,23,24)(H2,22,25,26)	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	571	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50509711 (CHEMBL4580216) Show SMILES S=C(NNc1c2CCCCc2nc2ccccc12)Nc1ccccc1 Show InChI InChI=1S/C20H20N4S/c25-20(21-14-8-2-1-3-9-14)24-23-19-15-10-4-6-12-17(15)22-18-13-7-5-11-16(18)19/h1-4,6,8-10,12H,5,7,11,13H2,(H,22,23)(H2,21,24,25)	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	610	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50509708 (CHEMBL4458648) Show SMILES S=C(NCc1ccccc1)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C21H22N4S/c26-21(22-14-15-8-2-1-3-9-15)25-24-20-16-10-4-6-12-18(16)23-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,23,24)(H2,22,25,26)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	622	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50509713 (CHEMBL4556651) Show SMILES C=CCNC(=S)NNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C17H20N4S/c1-2-11-18-17(22)21-20-16-12-7-3-5-9-14(12)19-15-10-6-4-8-13(15)16/h2-3,5,7,9H,1,4,6,8,10-11H2,(H,19,20)(H2,18,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	722	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50509711 (CHEMBL4580216) Show SMILES S=C(NNc1c2CCCCc2nc2ccccc12)Nc1ccccc1 Show InChI InChI=1S/C20H20N4S/c25-20(21-14-8-2-1-3-9-14)24-23-19-15-10-4-6-12-17(15)22-18-13-7-5-11-16(18)19/h1-4,6,8-10,12H,5,7,11,13H2,(H,22,23)(H2,21,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	748	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 ...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50509703 (CHEMBL4435058) Show SMILES Clc1ccc(NC(=S)NNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C20H19ClN4S/c21-13-9-11-14(12-10-13)22-20(26)25-24-19-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)19/h1,3,5,7,9-12H,2,4,6,8H2,(H,23,24)(H2,22,25,26)	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	786	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for...				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50509714 (CHEMBL4459154) Show SMILES NS(=O)(=O)c1ccc(NC(=S)NNc2c3CCCCc3nc3ccccc23)cc1 Show InChI InChI=1S/C20H21N5O2S2/c21-29(26,27)14-11-9-13(10-12-14)22-20(28)25-24-19-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)19/h1,3,5,7,9-12H,2,4,6,8H2,(H,23,24)(H2,21,26,27)(H2,22,25,28)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	792	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Ovis aries (Sheep))	BDBM13066 (2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid...) Show SMILES OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)	PDB MMDB KEGG UniProtKB/SwissProt 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	800	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of ovine COX -2 by colorimetric inhibitor screening assay kit method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50509705 (CHEMBL4444030) Show SMILES Cl.NS(=O)(=O)c1ccc(cc1)-n1cc(COc2ccc(\C=N\Nc3c4CCCCc4nc4ccccc34)cc2)nn1 Show InChI InChI=1S/C29H27N7O3S/c30-40(37,38)24-15-11-22(12-16-24)36-18-21(33-35-36)19-39-23-13-9-20(10-14-23)17-31-34-29-25-5-1-3-7-27(25)32-28-8-4-2-6-26(28)29/h1,3,5,7,9-18H,2,4,6,8,19H2,(H,32,34)(H2,30,37,38)/b31-17+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	807	n/a	n/a	n/a	n/a	n/a	n/a
Alexandria University Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method				Eur J Med Chem 167: 161-186 (2019) Article DOI: 10.1016/j.ejmech.2019.02.012 BindingDB Entry DOI: 10.7270/Q2V69NVX
					More data for this Ligand-Target Pair

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