Compile Data Set for Download or QSAR

Found 26 hits with Last Name = 'pérez' and Initial = 'b'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448131 (CHEMBL3122167) Show SMILES CCNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3CCCNc3c2c1 Show InChI InChI=1S/C21H20ClN3O/c1-2-23-21(26)14-7-10-18-17(12-14)20-16(4-3-11-24-20)19(25-18)13-5-8-15(22)9-6-13/h5-10,12,24H,2-4,11H2,1H3,(H,23,26)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448132 (CHEMBL3122150) Show SMILES CCNCc1ccc2nc(-c3ccc(Cl)cc3)c3CCCN(Cc4ccccc4)c3c2c1 Show InChI InChI=1S/C28H28ClN3/c1-2-30-18-21-10-15-26-25(17-21)28-24(27(31-26)22-11-13-23(29)14-12-22)9-6-16-32(28)19-20-7-4-3-5-8-20/h3-5,7-8,10-15,17,30H,2,6,9,16,18-19H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	147	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448135 (CHEMBL3122166) Show SMILES CCOC(=O)c1ccc2nc(-c3cccnc3)c3CCCNc3c2c1 Show InChI InChI=1S/C20H19N3O2/c1-2-25-20(24)13-7-8-17-16(11-13)19-15(6-4-10-22-19)18(23-17)14-5-3-9-21-12-14/h3,5,7-9,11-12,22H,2,4,6,10H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	148	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448138 (CHEMBL3122147) Show SMILES CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3CCCNc3c2c1 Show InChI InChI=1S/C21H19ClN2O2/c1-2-26-21(25)14-7-10-18-17(12-14)20-16(4-3-11-23-20)19(24-18)13-5-8-15(22)9-6-13/h5-10,12,23H,2-4,11H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	281	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448130 (CHEMBL3122168) Show SMILES CCNCc1ccc2nc(c3CCCNc3c2c1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C21H22ClN3/c1-2-23-13-14-5-10-19-18(12-14)21-17(4-3-11-24-21)20(25-19)15-6-8-16(22)9-7-15/h5-10,12,23-24H,2-4,11,13H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	532	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448140 (CHEMBL3122145) Show SMILES CCOC(=O)c1ccc2nc(-c3cccnc3)c3CCCN(Cc4ccccc4)c3c2c1 Show InChI InChI=1S/C27H25N3O2/c1-2-32-27(31)20-12-13-24-23(16-20)26-22(25(29-24)21-10-6-14-28-17-21)11-7-15-30(26)18-19-8-4-3-5-9-19/h3-6,8-10,12-14,16-17H,2,7,11,15,18H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.97E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448134 (CHEMBL3122169) Show SMILES CCNCc1ccc2nc(c3CCCNc3c2c1)-c1cccnc1 Show InChI InChI=1S/C20H22N4/c1-2-21-12-14-7-8-18-17(11-14)20-16(6-4-10-23-20)19(24-18)15-5-3-9-22-13-15/h3,5,7-9,11,13,21,23H,2,4,6,10,12H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.15E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448133 (CHEMBL3122170) Show SMILES CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3CCC(=O)N(Cc4ccccc4)c3c2c1 Show InChI InChI=1S/C28H23ClN2O3/c1-2-34-28(33)20-10-14-24-23(16-20)27-22(26(30-24)19-8-11-21(29)12-9-19)13-15-25(32)31(27)17-18-6-4-3-5-7-18/h3-12,14,16H,2,13,15,17H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.21E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448136 (CHEMBL3122149) Show SMILES CCNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3CCCN(Cc4ccccc4)c3c2c1 Show InChI InChI=1S/C28H26ClN3O/c1-2-30-28(33)21-12-15-25-24(17-21)27-23(26(31-25)20-10-13-22(29)14-11-20)9-6-16-32(27)18-19-7-4-3-5-8-19/h3-5,7-8,10-15,17H,2,6,9,16,18H2,1H3,(H,30,33)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.48E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448141 (CHEMBL3122172) Show SMILES CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3CCCN(Cc4ccccc4)c3c2c1 Show InChI InChI=1S/C28H25ClN2O2/c1-2-33-28(32)21-12-15-25-24(17-21)27-23(26(30-25)20-10-13-22(29)14-11-20)9-6-16-31(27)18-19-7-4-3-5-8-19/h3-5,7-8,10-15,17H,2,6,9,16,18H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.33E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448139 (CHEMBL3122146) Show SMILES CCOC(=O)c1ccc2nc(-c3ccc(cc3)C(=O)OC)c3CCCN(Cc4ccccc4)c3c2c1 Show InChI InChI=1S/C30H28N2O4/c1-3-36-30(34)23-15-16-26-25(18-23)28-24(10-7-17-32(28)19-20-8-5-4-6-9-20)27(31-26)21-11-13-22(14-12-21)29(33)35-2/h4-6,8-9,11-16,18H,3,7,10,17,19H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.62E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448142 (CHEMBL3120185) Show SMILES CCOC(=O)c1ccc2nc(-c3ccc(cc3)C(=O)OC)c3CCC(=O)N(Cc4ccccc4)c3c2c1 Show InChI InChI=1S/C30H26N2O5/c1-3-37-30(35)22-13-15-25-24(17-22)28-23(14-16-26(33)32(28)18-19-7-5-4-6-8-19)27(31-25)20-9-11-21(12-10-20)29(34)36-2/h4-13,15,17H,3,14,16,18H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.36E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448137 (CHEMBL3122148) Show SMILES CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3CCCN(Cc4ccc(OC)cc4)c3c2c1 Show InChI InChI=1S/C29H27ClN2O3/c1-3-35-29(33)21-10-15-26-25(17-21)28-24(27(31-26)20-8-11-22(30)12-9-20)5-4-16-32(28)18-19-6-13-23(34-2)14-7-19/h6-15,17H,3-5,16,18H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448143 (CHEMBL3122171) Show SMILES CCOC(=O)c1ccc2nc(-c3cccnc3)c3CCC(=O)N(Cc4ccccc4)c3c2c1 Show InChI InChI=1S/C27H23N3O3/c1-2-33-27(32)19-10-12-23-22(15-19)26-21(25(29-23)20-9-6-14-28-16-20)11-13-24(31)30(26)17-18-7-4-3-5-8-18/h3-10,12,14-16H,2,11,13,17H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 ...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM442799 (RS102859) Show SMILES FC(F)(F)c1ccc(CCN2CCC3(CC2)OC(=O)Nc2ccccc32)cc1 Show InChI InChI=1S/C21H21F3N2O2/c22-21(23,24)16-7-5-15(6-8-16)9-12-26-13-10-20(11-14-26)17-3-1-2-4-18(17)25-19(27)28-20/h1-8H,9-14H2,(H,25,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article	n/a	n/a	n/a	n/a	1.98E+4	n/a	n/a	n/a	n/a
Center for Free-Electron Laser Science					Assay Description Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 × 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...				bioRxiv 2020: (2020) Article DOI: 10.1101/2020.11.12.378422 BindingDB Entry DOI: 10.7270/Q2B85C55
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50083351 ((+/-)-[2-(4-benzylpiperidino)-1-(4-hydroxyphenyl)-...) Show SMILES CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 Show InChI InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article	n/a	n/a	n/a	n/a	3.93E+4	n/a	n/a	n/a	n/a
Center for Free-Electron Laser Science					Assay Description Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 × 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...				bioRxiv 2020: (2020) Article DOI: 10.1101/2020.11.12.378422 BindingDB Entry DOI: 10.7270/Q2B85C55
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM31090 ((E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-eth...) Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C Show InChI InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article	n/a	n/a	n/a	n/a	1.25E+3	n/a	n/a	n/a	n/a
Center for Free-Electron Laser Science					Assay Description Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 × 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...				bioRxiv 2020: (2020) Article DOI: 10.1101/2020.11.12.378422 BindingDB Entry DOI: 10.7270/Q2B85C55
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50399407 (CHEMBL2178284 | MUT056399) Show SMILES CCc1cc(O)c(Oc2ccc(cc2F)C(N)=O)cc1F Show InChI InChI=1S/C15H13F2NO3/c1-2-8-6-12(19)14(7-10(8)16)21-13-4-3-9(15(18)20)5-11(13)17/h3-7,19H,2H2,1H3,(H2,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article	n/a	n/a	n/a	n/a	3.82E+4	n/a	n/a	n/a	n/a
Center for Free-Electron Laser Science					Assay Description Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 × 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...				bioRxiv 2020: (2020) Article DOI: 10.1101/2020.11.12.378422 BindingDB Entry DOI: 10.7270/Q2B85C55
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50084655 (CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...) Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	n/a	n/a	<1.56E+3	n/a	n/a	n/a	n/a
Center for Free-Electron Laser Science					Assay Description Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 × 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...				bioRxiv 2020: (2020) Article DOI: 10.1101/2020.11.12.378422 BindingDB Entry DOI: 10.7270/Q2B85C55
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM442751 (Triglycidyl isocyanurate) Show SMILES O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1 Show InChI InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article	n/a	n/a	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a
Center for Free-Electron Laser Science					Assay Description Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 × 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...				bioRxiv 2020: (2020) Article DOI: 10.1101/2020.11.12.378422 BindingDB Entry DOI: 10.7270/Q2B85C55
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM442750 (Isofloxythepin) Show SMILES CC(C)c1ccc2Sc3cc(F)ccc3CC(N3CCN(CCO)CC3)c2c1 Show InChI InChI=1S/C23H29FN2OS/c1-16(2)17-4-6-22-20(13-17)21(26-9-7-25(8-10-26)11-12-27)14-18-3-5-19(24)15-23(18)28-22/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article	n/a	n/a	n/a	n/a	4.80E+3	n/a	n/a	n/a	n/a
Center for Free-Electron Laser Science					Assay Description Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 × 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...				bioRxiv 2020: (2020) Article DOI: 10.1101/2020.11.12.378422 BindingDB Entry DOI: 10.7270/Q2B85C55
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM442744 (Tolperisone) Show SMILES CC(CN1CCCCC1)C(=O)c1ccc(C)cc1 Show InChI InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article	n/a	n/a	n/a	n/a	1.92E+4	n/a	n/a	n/a	n/a
Center for Free-Electron Laser Science					Assay Description Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 × 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...				bioRxiv 2020: (2020) Article DOI: 10.1101/2020.11.12.378422 BindingDB Entry DOI: 10.7270/Q2B85C55
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448130 (CHEMBL3122168) Show SMILES CCNCc1ccc2nc(c3CCCNc3c2c1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C21H22ClN3/c1-2-23-13-14-5-10-19-18(12-14)21-17(4-3-11-24-21)20(25-19)15-6-8-16(22)9-7-15/h5-10,12,23-24H,2-4,11,13H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.18E+3	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Displacement of propidium from electric eel AChE peripheral anionic site assessed as decrease in fluorescence intensity by spectrofluorometric analys...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM24654 (4-N-(2,6-dichlorobenzene)-3-N-(piperidin-4-yl)-1H-...) Show SMILES Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1 Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article	n/a	n/a	n/a	n/a	2.52E+4	n/a	n/a	n/a	n/a
Center for Free-Electron Laser Science					Assay Description Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 × 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...				bioRxiv 2020: (2020) Article DOI: 10.1101/2020.11.12.378422 BindingDB Entry DOI: 10.7270/Q2B85C55
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448131 (CHEMBL3122167) Show SMILES CCNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3CCCNc3c2c1 Show InChI InChI=1S/C21H20ClN3O/c1-2-23-21(26)14-7-10-18-17(12-14)20-16(4-3-11-24-20)19(25-18)13-5-8-15(22)9-6-13/h5-10,12,24H,2-4,11H2,1H3,(H,23,26)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1.76E+3	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Displacement of propidium from electric eel AChE peripheral anionic site assessed as decrease in fluorescence intensity by spectrofluorometric analys...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50448132 (CHEMBL3122150) Show SMILES CCNCc1ccc2nc(-c3ccc(Cl)cc3)c3CCCN(Cc4ccccc4)c3c2c1 Show InChI InChI=1S/C28H28ClN3/c1-2-30-18-21-10-15-26-25(17-21)28-24(27(31-26)22-11-13-23(29)14-12-22)9-6-16-32(28)19-20-7-4-3-5-8-20/h3-5,7-8,10-15,17,30H,2,6,9,16,18-19H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a
Universitat de Barcelona Curated by ChEMBL					Assay Description Displacement of propidium from electric eel AChE peripheral anionic site assessed as decrease in fluorescence intensity by spectrofluorometric analys...				Eur J Med Chem 73: 141-52 (2014) Article DOI: 10.1016/j.ejmech.2013.12.008 BindingDB Entry DOI: 10.7270/Q2CF9RKN
					More data for this Ligand-Target Pair