Compile Data Set for Download or QSAR

Found 674 hits with Last Name = 'sinha' and Initial = 's'   

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))	BDBM50434373 (CHEMBL2386992) Show SMILES O=C1C=CC(=O)N1c1ccncc1 |c:2| Show InChI InChI=1S/C9H6N2O2/c12-8-1-2-9(13)11(8)7-3-5-10-6-4-7/h1-6H	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Non-competitive inhibition of electric eel AChE using acetylcholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem Lett 23: 2984-9 (2013) Article DOI: 10.1016/j.bmcl.2013.03.026 BindingDB Entry DOI: 10.7270/Q289177M
					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	56	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Non competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 21: 5451-60 (2013) Article DOI: 10.1016/j.bmc.2013.06.003 BindingDB Entry DOI: 10.7270/Q27W6DM2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50438537 (CHEMBL2414861) Show SMILES O=[#6](-[#7]\[#7]=[#6](\c1ccccc1)-c1ccccc1)-[#7]-c1ccncc1 Show InChI InChI=1S/C19H16N4O/c24-19(21-17-11-13-20-14-12-17)23-22-18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H,(H2,20,21,23,24)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	82	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Non competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 21: 5451-60 (2013) Article DOI: 10.1016/j.bmc.2013.06.003 BindingDB Entry DOI: 10.7270/Q27W6DM2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50438536 (CHEMBL2414862) Show SMILES CC(=NNC(=O)Nc1ccncc1)c1ccc(O)cc1 |w:2.2| Show InChI InChI=1S/C14H14N4O2/c1-10(11-2-4-13(19)5-3-11)17-18-14(20)16-12-6-8-15-9-7-12/h2-9,19H,1H3,(H2,15,16,18,20)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	246	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Non competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 21: 5451-60 (2013) Article DOI: 10.1016/j.bmc.2013.06.003 BindingDB Entry DOI: 10.7270/Q27W6DM2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50438536 (CHEMBL2414862) Show SMILES CC(=NNC(=O)Nc1ccncc1)c1ccc(O)cc1 |w:2.2| Show InChI InChI=1S/C14H14N4O2/c1-10(11-2-4-13(19)5-3-11)17-18-14(20)16-12-6-8-15-9-7-12/h2-9,19H,1H3,(H2,15,16,18,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	628	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Competitive inhibition of human serum BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 21: 5451-60 (2013) Article DOI: 10.1016/j.bmc.2013.06.003 BindingDB Entry DOI: 10.7270/Q27W6DM2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50212069 (CHEMBL3912967) Show SMILES COc1cc(OC)cc(c1)\N=C\c1cc(OC)c(OC)c(OC)c1 Show InChI InChI=1S/C18H21NO5/c1-20-14-8-13(9-15(10-14)21-2)19-11-12-6-16(22-3)18(24-5)17(7-12)23-4/h6-11H,1-5H3/b19-11+	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	720	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (Banaras Hindu University) Curated by ChEMBL					Assay Description Uncompetitive inhibition of electric eel AChE using varying levels of acetylthiocholine iodide substrate preincubated for 20 mins followed by substra...				Bioorg Med Chem 25: 1471-1480 (2017) Article DOI: 10.1016/j.bmc.2017.01.010 BindingDB Entry DOI: 10.7270/Q27M0B3G
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50438541 (CHEMBL2414858) Show SMILES Oc1ccc(C=NNC(=O)Nc2ccncc2)c(O)c1 |w:6.6| Show InChI InChI=1S/C13H12N4O3/c18-11-2-1-9(12(19)7-11)8-15-17-13(20)16-10-3-5-14-6-4-10/h1-8,18-19H,(H2,14,16,17,20)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.56E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 21: 5451-60 (2013) Article DOI: 10.1016/j.bmc.2013.06.003 BindingDB Entry DOI: 10.7270/Q27W6DM2
					More data for this Ligand-Target Pair
Protein arginine N-methyltransferase 1 [11-371] (Homo sapiens (Human))	BDBM50397031 (CHEMBL2171190) Show SMILES [#8]-c1cc2ccccc2cc1-[#6](=O)-[#7]\[#7]=[#6]-1\[#6]=[#6]/[#6](/[#6]=[#6]-1)=[#7]\[#8]S(=O)(=O)c1ccccc1 |c:18,21| Show InChI InChI=1S/C23H17N3O5S/c27-22-15-17-7-5-4-6-16(17)14-21(22)23(28)25-24-18-10-12-19(13-11-18)26-31-32(29,30)20-8-2-1-3-9-20/h1-15,27H,(H,25,28)/b24-18-,26-19+	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	8.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Competitive inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells assessed as Ki intercept using Histone H4...				J Med Chem 55: 7978-87 (2012) Article DOI: 10.1021/jm300521m BindingDB Entry DOI: 10.7270/Q2PN96R4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50438539 (CHEMBL2414860) Show SMILES COc1ccc(C=NNC(=O)Nc2ccncc2)cc1OC |w:7.7| Show InChI InChI=1S/C15H16N4O3/c1-21-13-4-3-11(9-14(13)22-2)10-17-19-15(20)18-12-5-7-16-8-6-12/h3-10H,1-2H3,(H2,16,18,19,20)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.03E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 21: 5451-60 (2013) Article DOI: 10.1016/j.bmc.2013.06.003 BindingDB Entry DOI: 10.7270/Q27W6DM2
					More data for this Ligand-Target Pair
Protein arginine N-methyltransferase 1 [11-371] (Homo sapiens (Human))	BDBM50397030 (CHEMBL2171189) Show SMILES Oc1ccc(cc1NC(=O)c1cccc2ccccc12)C(=O)c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1 Show InChI InChI=1S/C35H24N2O5/c38-31-17-15-23(19-29(31)36-34(41)27-13-5-9-21-7-1-3-11-25(21)27)33(40)24-16-18-32(39)30(20-24)37-35(42)28-14-6-10-22-8-2-4-12-26(22)28/h1-20,38-39H,(H,36,41)(H,37,42)	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	1.13E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Competitive inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells assessed as Ki intercept using Histone H4...				J Med Chem 55: 7978-87 (2012) Article DOI: 10.1021/jm300521m BindingDB Entry DOI: 10.7270/Q2PN96R4
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.25E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Non competitive inhibition of human serum BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 21: 5451-60 (2013) Article DOI: 10.1016/j.bmc.2013.06.003 BindingDB Entry DOI: 10.7270/Q27W6DM2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50438537 (CHEMBL2414861) Show SMILES O=[#6](-[#7]\[#7]=[#6](\c1ccccc1)-c1ccccc1)-[#7]-c1ccncc1 Show InChI InChI=1S/C19H16N4O/c24-19(21-17-11-13-20-14-12-17)23-22-18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H,(H2,20,21,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.68E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Competitive inhibition of human serum BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 21: 5451-60 (2013) Article DOI: 10.1016/j.bmc.2013.06.003 BindingDB Entry DOI: 10.7270/Q27W6DM2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50438538 (CHEMBL2413097) Show SMILES COc1cc(C=NNC(=O)Nc2ccncc2)ccc1O |w:6.6| Show InChI InChI=1S/C14H14N4O3/c1-21-13-8-10(2-3-12(13)19)9-16-18-14(20)17-11-4-6-15-7-5-11/h2-9,19H,1H3,(H2,15,17,18,20)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.05E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 21: 5451-60 (2013) Article DOI: 10.1016/j.bmc.2013.06.003 BindingDB Entry DOI: 10.7270/Q27W6DM2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50438542 (CHEMBL2414857) Show SMILES Oc1ccccc1C=NNC(=O)Nc1ccncc1 |w:8.9| Show InChI InChI=1S/C13H12N4O2/c18-12-4-2-1-3-10(12)9-15-17-13(19)16-11-5-7-14-8-6-11/h1-9,18H,(H2,14,16,17,19)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.56E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 21: 5451-60 (2013) Article DOI: 10.1016/j.bmc.2013.06.003 BindingDB Entry DOI: 10.7270/Q27W6DM2
					More data for this Ligand-Target Pair
Protein arginine N-methyltransferase 1 [11-371] (Homo sapiens (Human))	BDBM50397030 (CHEMBL2171189) Show SMILES Oc1ccc(cc1NC(=O)c1cccc2ccccc12)C(=O)c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1 Show InChI InChI=1S/C35H24N2O5/c38-31-17-15-23(19-29(31)36-34(41)27-13-5-9-21-7-1-3-11-25(21)27)33(40)24-16-18-32(39)30(20-24)37-35(42)28-14-6-10-22-8-2-4-12-26(22)28/h1-20,38-39H,(H,36,41)(H,37,42)	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	2.97E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Non competitive inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells assessed as Ki slope using SAM preinc...				J Med Chem 55: 7978-87 (2012) Article DOI: 10.1021/jm300521m BindingDB Entry DOI: 10.7270/Q2PN96R4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50438540 (CHEMBL2414859) Show SMILES COc1ccc(C=NNC(=O)Nc2ccncc2)cc1 |w:7.7| Show InChI InChI=1S/C14H14N4O2/c1-20-13-4-2-11(3-5-13)10-16-18-14(19)17-12-6-8-15-9-7-12/h2-10H,1H3,(H2,15,17,18,19)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.55E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 21: 5451-60 (2013) Article DOI: 10.1016/j.bmc.2013.06.003 BindingDB Entry DOI: 10.7270/Q27W6DM2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50438541 (CHEMBL2414858) Show SMILES Oc1ccc(C=NNC(=O)Nc2ccncc2)c(O)c1 |w:6.6| Show InChI InChI=1S/C13H12N4O3/c18-11-2-1-9(12(19)7-11)8-15-17-13(20)16-10-3-5-14-6-4-10/h1-8,18-19H,(H2,14,16,17,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.27E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Non competitive inhibition of human serum BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 21: 5451-60 (2013) Article DOI: 10.1016/j.bmc.2013.06.003 BindingDB Entry DOI: 10.7270/Q27W6DM2
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50438543 (CHEMBL2414856) Show SMILES O=C(NN=Cc1ccccc1)Nc1ccncc1 |w:3.2| Show InChI InChI=1S/C13H12N4O/c18-13(16-12-6-8-14-9-7-12)17-15-10-11-4-2-1-3-5-11/h1-10H,(H2,14,16,17,18)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.86E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 21: 5451-60 (2013) Article DOI: 10.1016/j.bmc.2013.06.003 BindingDB Entry DOI: 10.7270/Q27W6DM2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50438542 (CHEMBL2414857) Show SMILES Oc1ccccc1C=NNC(=O)Nc1ccncc1 |w:8.9| Show InChI InChI=1S/C13H12N4O2/c18-12-4-2-1-3-10(12)9-15-17-13(19)16-11-5-7-14-8-6-11/h1-9,18H,(H2,14,16,17,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.12E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Non competitive inhibition of human serum BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 21: 5451-60 (2013) Article DOI: 10.1016/j.bmc.2013.06.003 BindingDB Entry DOI: 10.7270/Q27W6DM2
					More data for this Ligand-Target Pair
Protein arginine N-methyltransferase 1 [11-371] (Homo sapiens (Human))	BDBM50397031 (CHEMBL2171190) Show SMILES [#8]-c1cc2ccccc2cc1-[#6](=O)-[#7]\[#7]=[#6]-1\[#6]=[#6]/[#6](/[#6]=[#6]-1)=[#7]\[#8]S(=O)(=O)c1ccccc1 |c:18,21| Show InChI InChI=1S/C23H17N3O5S/c27-22-15-17-7-5-4-6-16(17)14-21(22)23(28)25-24-18-10-12-19(13-11-18)26-31-32(29,30)20-8-2-1-3-9-20/h1-15,27H,(H,25,28)/b24-18-,26-19+	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	>2.57E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Non competitive inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells assessed as Ki slope using SAM preinc...				J Med Chem 55: 7978-87 (2012) Article DOI: 10.1021/jm300521m BindingDB Entry DOI: 10.7270/Q2PN96R4
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50438539 (CHEMBL2414860) Show SMILES COc1ccc(C=NNC(=O)Nc2ccncc2)cc1OC |w:7.7| Show InChI InChI=1S/C15H16N4O3/c1-21-13-4-3-11(9-14(13)22-2)10-17-19-15(20)18-12-5-7-16-8-6-12/h3-10H,1-2H3,(H2,16,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.83E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Competitive inhibition of human serum BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 21: 5451-60 (2013) Article DOI: 10.1016/j.bmc.2013.06.003 BindingDB Entry DOI: 10.7270/Q27W6DM2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50438538 (CHEMBL2413097) Show SMILES COc1cc(C=NNC(=O)Nc2ccncc2)ccc1O |w:6.6| Show InChI InChI=1S/C14H14N4O3/c1-21-13-8-10(2-3-12(13)19)9-16-18-14(20)17-11-4-6-15-7-5-11/h2-9,19H,1H3,(H2,15,17,18,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.46E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Non competitive inhibition of human serum BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 21: 5451-60 (2013) Article DOI: 10.1016/j.bmc.2013.06.003 BindingDB Entry DOI: 10.7270/Q27W6DM2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50438540 (CHEMBL2414859) Show SMILES COc1ccc(C=NNC(=O)Nc2ccncc2)cc1 |w:7.7| Show InChI InChI=1S/C14H14N4O2/c1-20-13-4-2-11(3-5-13)10-16-18-14(19)17-12-6-8-15-9-7-12/h2-10H,1H3,(H2,15,17,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.24E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Competitive inhibition of human serum BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 21: 5451-60 (2013) Article DOI: 10.1016/j.bmc.2013.06.003 BindingDB Entry DOI: 10.7270/Q27W6DM2
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50438543 (CHEMBL2414856) Show SMILES O=C(NN=Cc1ccccc1)Nc1ccncc1 |w:3.2| Show InChI InChI=1S/C13H12N4O/c18-13(16-12-6-8-14-9-7-12)17-15-10-11-4-2-1-3-5-11/h1-10H,(H2,14,16,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.85E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Banaras Hindu University Curated by ChEMBL					Assay Description Competitive inhibition of human serum BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem 21: 5451-60 (2013) Article DOI: 10.1016/j.bmc.2013.06.003 BindingDB Entry DOI: 10.7270/Q27W6DM2
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM13934 (Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C |r| Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV1 protease activity				J Med Chem 62: 3553-3574 (2019) Article DOI: 10.1021/acs.jmedchem.9b00002 BindingDB Entry DOI: 10.7270/Q2BP066S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16250 (CHEMBL290001 | N-(tert-butoxycarbonyl)-L-valyl-N-[...) Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C37H63N5O7S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-50-11)39-35(47)31(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25-,27+,28+,29+,30+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Compound was tested for its inhibitory activity against human beta-Secretase (BACE)				J Med Chem 46: 4625-30 (2003) Article DOI: 10.1021/jm030247h BindingDB Entry DOI: 10.7270/Q2PR7VCB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16047 ((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Compound was tested for its inhibitory activity against human beta-Secretase (BACE)				J Med Chem 46: 4625-30 (2003) Article DOI: 10.1021/jm030247h BindingDB Entry DOI: 10.7270/Q2PR7VCB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin D (Homo sapiens (Human))	BDBM50302846 (CHEMBL570165 | benzyl 3-((2R,3S)-3-acetamido-4-(3,...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCN(C1)C(=O)OCc1ccccc1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C35H43F2N3O4/c1-24(41)39-31(18-26-16-29(36)20-30(37)17-26)32(42)21-38-35(28-13-8-12-27(19-28)34(2,3)4)14-9-15-40(23-35)33(43)44-22-25-10-6-5-7-11-25/h5-8,10-13,16-17,19-20,31-32,38,42H,9,14-15,18,21-23H2,1-4H3,(H,39,41)/t31-,32+,35?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50523559 (CHEMBL4573907) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C |r| Show InChI InChI=1S/C47H61N7O8/c1-46(2,3)39(51-44(58)60-7)41(55)50-37(28-32-19-13-10-14-20-32)38(62-43(57)35(48)27-31-17-11-9-12-18-31)30-54(53-42(56)40(47(4,5)6)52-45(59)61-8)29-33-22-24-34(25-23-33)36-21-15-16-26-49-36/h9-26,35,37-40H,27-30,48H2,1-8H3,(H,50,55)(H,51,58)(H,52,59)(H,53,56)/t35-,37-,38-,39+,40+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV1 protease activity				J Med Chem 62: 3553-3574 (2019) Article DOI: 10.1021/acs.jmedchem.9b00002 BindingDB Entry DOI: 10.7270/Q2BP066S
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50523558 (CHEMBL4460401) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(C)(C)C |r| Show InChI InChI=1S/C48H70N8O9/c1-29(2)37(49)41(57)52-38(30(3)4)44(60)65-36(35(26-31-18-14-13-15-19-31)51-42(58)39(47(5,6)7)53-45(61)63-11)28-56(55-43(59)40(48(8,9)10)54-46(62)64-12)27-32-21-23-33(24-22-32)34-20-16-17-25-50-34/h13-25,29-30,35-40H,26-28,49H2,1-12H3,(H,51,58)(H,52,57)(H,53,61)(H,54,62)(H,55,59)/t35-,36-,37+,38-,39+,40+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV1 protease activity				J Med Chem 62: 3553-3574 (2019) Article DOI: 10.1021/acs.jmedchem.9b00002 BindingDB Entry DOI: 10.7270/Q2BP066S
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50523567 (CHEMBL4522729) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](N)C(C)C)C(C)(C)C |r| Show InChI InChI=1S/C43H61N7O8/c1-27(2)34(44)39(53)58-33(32(24-28-16-12-11-13-17-28)46-37(51)35(42(3,4)5)47-40(54)56-9)26-50(49-38(52)36(43(6,7)8)48-41(55)57-10)25-29-19-21-30(22-20-29)31-18-14-15-23-45-31/h11-23,27,32-36H,24-26,44H2,1-10H3,(H,46,51)(H,47,54)(H,48,55)(H,49,52)/t32-,33-,34+,35+,36+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV1 protease activity				J Med Chem 62: 3553-3574 (2019) Article DOI: 10.1021/acs.jmedchem.9b00002 BindingDB Entry DOI: 10.7270/Q2BP066S
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50523566 (CHEMBL4574382) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](N)Cc1ccccc1)C(C)(C)C |r| Show InChI InChI=1S/C47H61N7O8/c1-46(2,3)39(51-44(58)60-7)41(55)50-37(28-32-19-13-10-14-20-32)38(62-43(57)35(48)27-31-17-11-9-12-18-31)30-54(53-42(56)40(47(4,5)6)52-45(59)61-8)29-33-22-24-34(25-23-33)36-21-15-16-26-49-36/h9-26,35,37-40H,27-30,48H2,1-8H3,(H,50,55)(H,51,58)(H,52,59)(H,53,56)/t35-,37+,38+,39-,40-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV1 protease activity				J Med Chem 62: 3553-3574 (2019) Article DOI: 10.1021/acs.jmedchem.9b00002 BindingDB Entry DOI: 10.7270/Q2BP066S
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50523569 (CHEMBL4463796) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)CN(C)C)C(C)(C)C |r| Show InChI InChI=1S/C42H59N7O8/c1-41(2,3)35(45-39(53)55-9)37(51)44-32(24-28-16-12-11-13-17-28)33(57-34(50)27-48(7)8)26-49(47-38(52)36(42(4,5)6)46-40(54)56-10)25-29-19-21-30(22-20-29)31-18-14-15-23-43-31/h11-23,32-33,35-36H,24-27H2,1-10H3,(H,44,51)(H,45,53)(H,46,54)(H,47,52)/t32-,33-,35+,36+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV1 protease activity				J Med Chem 62: 3553-3574 (2019) Article DOI: 10.1021/acs.jmedchem.9b00002 BindingDB Entry DOI: 10.7270/Q2BP066S
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50523568 (CHEMBL4447493) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)CN)C(C)(C)C |r| Show InChI InChI=1S/C40H55N7O8/c1-39(2,3)33(44-37(51)53-7)35(49)43-30(22-26-14-10-9-11-15-26)31(55-32(48)23-41)25-47(46-36(50)34(40(4,5)6)45-38(52)54-8)24-27-17-19-28(20-18-27)29-16-12-13-21-42-29/h9-21,30-31,33-34H,22-25,41H2,1-8H3,(H,43,49)(H,44,51)(H,45,52)(H,46,50)/t30-,31-,33+,34+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV1 protease activity				J Med Chem 62: 3553-3574 (2019) Article DOI: 10.1021/acs.jmedchem.9b00002 BindingDB Entry DOI: 10.7270/Q2BP066S
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50523560 (CHEMBL4300203) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)C(C)C)C(C)(C)C |r| Show InChI InChI=1S/C43H61N7O8/c1-27(2)34(44)39(53)58-33(32(24-28-16-12-11-13-17-28)46-37(51)35(42(3,4)5)47-40(54)56-9)26-50(49-38(52)36(43(6,7)8)48-41(55)57-10)25-29-19-21-30(22-20-29)31-18-14-15-23-45-31/h11-23,27,32-36H,24-26,44H2,1-10H3,(H,46,51)(H,47,54)(H,48,55)(H,49,52)/t32-,33-,34-,35+,36+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV1 protease activity				J Med Chem 62: 3553-3574 (2019) Article DOI: 10.1021/acs.jmedchem.9b00002 BindingDB Entry DOI: 10.7270/Q2BP066S
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50523561 (CHEMBL4437104) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)(C)C |r| Show InChI InChI=1S/C48H70N8O9/c1-29(2)37(49)41(57)52-38(30(3)4)44(60)65-36(35(26-31-18-14-13-15-19-31)51-42(58)39(47(5,6)7)53-45(61)63-11)28-56(55-43(59)40(48(8,9)10)54-46(62)64-12)27-32-21-23-33(24-22-32)34-20-16-17-25-50-34/h13-25,29-30,35-40H,26-28,49H2,1-12H3,(H,51,58)(H,52,57)(H,53,61)(H,54,62)(H,55,59)/t35-,36-,37-,38-,39+,40+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV1 protease activity				J Med Chem 62: 3553-3574 (2019) Article DOI: 10.1021/acs.jmedchem.9b00002 BindingDB Entry DOI: 10.7270/Q2BP066S
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50523562 (CHEMBL4474072) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(C)(C)C |r| Show InChI InChI=1S/C48H70N8O9/c1-29(2)37(49)41(57)52-38(30(3)4)44(60)65-36(35(26-31-18-14-13-15-19-31)51-42(58)39(47(5,6)7)53-45(61)63-11)28-56(55-43(59)40(48(8,9)10)54-46(62)64-12)27-32-21-23-33(24-22-32)34-20-16-17-25-50-34/h13-25,29-30,35-40H,26-28,49H2,1-12H3,(H,51,58)(H,52,57)(H,53,61)(H,54,62)(H,55,59)/t35-,36-,37+,38+,39+,40+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV1 protease activity				J Med Chem 62: 3553-3574 (2019) Article DOI: 10.1021/acs.jmedchem.9b00002 BindingDB Entry DOI: 10.7270/Q2BP066S
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50523563 (CHEMBL4554438) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)(C)C |r| Show InChI InChI=1S/C48H70N8O9/c1-29(2)37(49)41(57)52-38(30(3)4)44(60)65-36(35(26-31-18-14-13-15-19-31)51-42(58)39(47(5,6)7)53-45(61)63-11)28-56(55-43(59)40(48(8,9)10)54-46(62)64-12)27-32-21-23-33(24-22-32)34-20-16-17-25-50-34/h13-25,29-30,35-40H,26-28,49H2,1-12H3,(H,51,58)(H,52,57)(H,53,61)(H,54,62)(H,55,59)/t35-,36-,37-,38+,39+,40+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV1 protease activity				J Med Chem 62: 3553-3574 (2019) Article DOI: 10.1021/acs.jmedchem.9b00002 BindingDB Entry DOI: 10.7270/Q2BP066S
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50523564 (CHEMBL4525849) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](C)N)C(C)(C)C |r| Show InChI InChI=1S/C41H57N7O8/c1-26(42)37(51)56-32(31(23-27-15-11-10-12-16-27)44-35(49)33(40(2,3)4)45-38(52)54-8)25-48(47-36(50)34(41(5,6)7)46-39(53)55-9)24-28-18-20-29(21-19-28)30-17-13-14-22-43-30/h10-22,26,31-34H,23-25,42H2,1-9H3,(H,44,49)(H,45,52)(H,46,53)(H,47,50)/t26-,31-,32-,33+,34+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV1 protease activity				J Med Chem 62: 3553-3574 (2019) Article DOI: 10.1021/acs.jmedchem.9b00002 BindingDB Entry DOI: 10.7270/Q2BP066S
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50523565 (CHEMBL4542773) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](C)N)C(C)(C)C |r| Show InChI InChI=1S/C41H57N7O8/c1-26(42)37(51)56-32(31(23-27-15-11-10-12-16-27)44-35(49)33(40(2,3)4)45-38(52)54-8)25-48(47-36(50)34(41(5,6)7)46-39(53)55-9)24-28-18-20-29(21-19-28)30-17-13-14-22-43-30/h10-22,26,31-34H,23-25,42H2,1-9H3,(H,44,49)(H,45,52)(H,46,53)(H,47,50)/t26-,31+,32+,33-,34-/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of HIV1 protease activity				J Med Chem 62: 3553-3574 (2019) Article DOI: 10.1021/acs.jmedchem.9b00002 BindingDB Entry DOI: 10.7270/Q2BP066S
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM15797 ((1S,2R)-N-[1-(3,5-Difluorobenzyl)-2-hydroxy-3-(3-i...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(I)c1 |r| Show InChI InChI=1S/C32H38F2IN3O3/c1-4-9-38(10-5-2)32(41)25-12-21(3)11-24(17-25)31(40)37-29(16-23-13-26(33)18-27(34)14-23)30(39)20-36-19-22-7-6-8-28(35)15-22/h6-8,11-15,17-18,29-30,36,39H,4-5,9-10,16,19-20H2,1-3H3,(H,37,40)/t29-,30+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	4.8	37
Elan Pharmaceuticals					Assay Description Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...				J Med Chem 50: 776-81 (2007) Article DOI: 10.1021/jm061242y BindingDB Entry DOI: 10.7270/Q2K935TZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM531207 ((R)-3-((3-chloro-2-hydroxyphenyl)amino)-4-((5,5-di...) Show SMILES CC1(C)CCc2occc2[C@@H]1Nc1c(Nc2cccc(Cl)c2O)c(=O)c1=O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description HEK-Gqi5 cells stably expressing human CCR6 were cultured in DMEM high glucose, 10% FBS, 1% PSA, 400 ug/ml geneticin and 50 ug/ml hygromycin. Appropr...				Citation and Details BindingDB Entry DOI: 10.7270/Q22F7RMJ
					More data for this Ligand-Target Pair
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM531086 ((R)-6-chloro-3-((2-((2,2-dimethyl-1-phenylpropyl)a...) Show SMILES CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(N[C@@H](c3ccccc3)C(C)(C)C)c(=O)c2=O)c1O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description HEK-Gqi5 cells stably expressing human CCR6 were cultured in DMEM high glucose, 10% FBS, 1% PSA, 400 ug/ml geneticin and 50 ug/ml hygromycin. Appropr...				Citation and Details BindingDB Entry DOI: 10.7270/Q22F7RMJ
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50328048 (CHEMBL1257185) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cn(nn1)C12CC3CC(CC(C3)C1)C2 |r,TLB:26:29:32.31.36:34,THB:30:31:34:38.29.37,30:29:32.31.36:34,26:29:32:36.35.34,37:29:32:36.35.34,37:35:32:38.30.29| Show InChI InChI=1S/C30H41F2N5O2/c1-19(38)34-26(12-20-10-24(31)13-25(32)11-20)27(39)17-33-30(5-3-2-4-6-30)28-18-37(36-35-28)29-14-21-7-22(15-29)9-23(8-21)16-29/h10-11,13,18,21-23,26-27,33,39H,2-9,12,14-17H2,1H3,(H,34,38)/t21?,22?,23?,26-,27+,29?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM531125 ((R)-3-((2-((5,5-dimethyl-4,5,6,7-tetrahydrobenzofu...) Show SMILES CN(C)C(=O)c1cccc(Nc2c(N[C@H]3c4ccoc4CCC3(C)C)c(=O)c2=O)c1O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description HEK-Gqi5 cells stably expressing human CCR6 were cultured in DMEM high glucose, 10% FBS, 1% PSA, 400 ug/ml geneticin and 50 ug/ml hygromycin. Appropr...				Citation and Details BindingDB Entry DOI: 10.7270/Q22F7RMJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302862 (CHEMBL566603 | N-((2S,3R)-4-((R)-3-(3-tert-butylph...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CCC(NO)=NC1)c1cccc(c1)C(C)(C)C |r,c:24| Show InChI InChI=1S/C27H36F2N4O3/c1-17(34)32-23(12-18-10-21(28)14-22(29)11-18)24(35)15-31-27(9-8-25(33-36)30-16-27)20-7-5-6-19(13-20)26(2,3)4/h5-7,10-11,13-14,23-24,31,35-36H,8-9,12,15-16H2,1-4H3,(H,30,33)(H,32,34)/t23-,24+,27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.80	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50328038 (CHEMBL1258467 | N-((2S,3R)-1-(3,5-difluorophenyl)-...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cc(CC(C)(C)C)cs1 |r| Show InChI InChI=1S/C27H38F2N2O2S/c1-18(32)31-23(12-19-10-21(28)14-22(29)11-19)24(33)16-30-27(8-6-5-7-9-27)25-13-20(17-34-25)15-26(2,3)4/h10-11,13-14,17,23-24,30,33H,5-9,12,15-16H2,1-4H3,(H,31,32)/t23-,24+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 20: 6034-9 (2010) Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK
					More data for this Ligand-Target Pair
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM531139 (6-chloro-3-((2-((2,2-dimethyl-1-phenylbutyl)amino)...) Show SMILES CCC(C)(C)C(Nc1c(Nc2ccc(Cl)c(c2O)S(=O)(=O)N(C)C)c(=O)c1=O)c1ccccc1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description HEK-Gqi5 cells stably expressing human CCR6 were cultured in DMEM high glucose, 10% FBS, 1% PSA, 400 ug/ml geneticin and 50 ug/ml hygromycin. Appropr...				Citation and Details BindingDB Entry DOI: 10.7270/Q22F7RMJ
					More data for this Ligand-Target Pair
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM531128 ((R)-6-chloro-3-((2-((5,5-dimethyl-4,5,6,7-tetrahyd...) Show SMILES CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(N[C@H]3c4ccoc4CCC3(C)C)c(=O)c2=O)c1O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description HEK-Gqi5 cells stably expressing human CCR6 were cultured in DMEM high glucose, 10% FBS, 1% PSA, 400 ug/ml geneticin and 50 ug/ml hygromycin. Appropr...				Citation and Details BindingDB Entry DOI: 10.7270/Q22F7RMJ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50378120 (CHEMBL609987) Show SMILES CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(CCc2[nH]ncc2C1)c1cccc(c1)C(C)(C)C Show InChI InChI=1S/C29H36F2N4O2/c1-18(36)34-26(12-19-10-23(30)14-24(31)11-19)27(37)17-32-29(9-8-25-20(15-29)16-33-35-25)22-7-5-6-21(13-22)28(2,3)4/h5-7,10-11,13-14,16,26-27,32,37H,8-9,12,15,17H2,1-4H3,(H,33,35)(H,34,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair				3D Structure (crystal)

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