Compile Data Set for Download or QSAR

Found 152 hits with Last Name = 'prince' 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
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491052 (CHEMBL2377693) Show SMILES C[C@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO |r| Show InChI InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491048 (CHEMBL2377694) Show SMILES C[C@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO |r| Show InChI InChI=1S/C19H18N2O4/c1-13(22)17(19(24)21-25)20-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-13,17,22,25H,1H3,(H,20,23)(H,21,24)/t13-,17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491047 (CHEMBL2377569) Show SMILES OCCCNC(=O)C[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO |r| Show InChI InChI=1S/C22H23N3O5/c26-14-4-13-23-20(27)15-19(22(29)25-30)24-21(28)18-11-9-17(10-12-18)8-7-16-5-2-1-3-6-16/h1-3,5-6,9-12,19,26,30H,4,13-15H2,(H,23,27)(H,24,28)(H,25,29)/t19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491046 (CHEMBL2377699) Show SMILES OC[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO |r| Show InChI InChI=1S/C18H16N2O4/c21-12-16(18(23)20-24)19-17(22)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11,16,21,24H,12H2,(H,19,22)(H,20,23)/t16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491056 (CHEMBL2377567) Show SMILES ONC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc(cc1)C#Cc1ccccc1 |r| Show InChI InChI=1S/C21H18N4O3/c26-20(24-19(21(27)25-28)12-18-13-22-14-23-18)17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-11,13-14,19,28H,12H2,(H,22,23)(H,24,26)(H,25,27)/t19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491045 (CHEMBL2377702) Show SMILES CSC[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO |r| Show InChI InChI=1S/C19H18N2O3S/c1-25-13-17(19(23)21-24)20-18(22)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12,17,24H,13H2,1H3,(H,20,22)(H,21,23)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491051 (CHEMBL2377703) Show SMILES CS(=O)(=O)C[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO |r| Show InChI InChI=1S/C19H18N2O5S/c1-27(25,26)13-17(19(23)21-24)20-18(22)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12,17,24H,13H2,1H3,(H,20,22)(H,21,23)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491044 (CHEMBL2377704) Show SMILES ONC(=O)[C@@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C23H18N2O3/c26-22(24-21(23(27)25-28)19-9-5-2-6-10-19)20-15-13-18(14-16-20)12-11-17-7-3-1-4-8-17/h1-10,13-16,21,28H,(H,24,26)(H,25,27)/t21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50210717 (CHEMBL397275 | N1-((2S,3R)-4-(3-ethylbenzylamino)-...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1 Show InChI InChI=1S/C34H43F2N3O3/c1-5-11-39(12-6-2)34(42)28-14-23(4)13-27(19-28)33(41)38-31(18-26-16-29(35)20-30(36)17-26)32(40)22-37-21-25-10-8-9-24(7-3)15-25/h8-10,13-17,19-20,31-32,37,40H,5-7,11-12,18,21-22H2,1-4H3,(H,38,41)/t31-,32+/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	2	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 17: 3378-83 (2007) Article DOI: 10.1016/j.bmcl.2007.03.096 BindingDB Entry DOI: 10.7270/Q2RB748S
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231666 (N-(2-(1H-indol-3-yl)ethyl)-3-(3-thiazol-2-ylureido...) Show SMILES O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)NCCc1c[nH]c2ccccc12 Show InChI InChI=1S/C20H19N5O3S2/c26-19(25-20-21-10-11-29-20)24-15-4-3-5-16(12-15)30(27,28)23-9-8-14-13-22-18-7-2-1-6-17(14)18/h1-7,10-13,22-23H,8-9H2,(H2,21,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231665 (1-(3-(4-(Pyridin-2-yl)piperazin-1-ylsulfonyl)pheny...) Show SMILES O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)N1CCN(CC1)c1ccccn1 Show InChI InChI=1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491050 (CHEMBL2377698) Show SMILES CC(C)C(NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO Show InChI InChI=1S/C20H20N2O3/c1-14(2)18(20(24)22-25)21-19(23)17-12-10-16(11-13-17)9-8-15-6-4-3-5-7-15/h3-7,10-14,18,25H,1-2H3,(H,21,23)(H,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491055 (CHEMBL2377570) Show SMILES COCCNC(=O)C[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO |r| Show InChI InChI=1S/C22H23N3O5/c1-30-14-13-23-20(26)15-19(22(28)25-29)24-21(27)18-11-9-17(10-12-18)8-7-16-5-3-2-4-6-16/h2-6,9-12,19,29H,13-15H2,1H3,(H,23,26)(H,24,27)(H,25,28)/t19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491043 (CHEMBL2377571) Show SMILES ONC(=O)[C@H](CC(=O)NCC#C)NC(=O)c1ccc(cc1)C#Cc1ccccc1 |r| Show InChI InChI=1S/C22H19N3O4/c1-2-14-23-20(26)15-19(22(28)25-29)24-21(27)18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h1,3-7,10-13,19,29H,14-15H2,(H,23,26)(H,24,27)(H,25,28)/t19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt 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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491058 (CHEMBL2377690) Show SMILES ONC(=O)C1(CCS(=O)(=O)CC1)NC(=O)c1ccc(cc1)C#Cc1ccccc1 Show InChI InChI=1S/C21H20N2O5S/c24-19(22-21(20(25)23-26)12-14-29(27,28)15-13-21)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-11,26H,12-15H2,(H,22,24)(H,23,25)	PDB MMDB KEGG UniProtKB/SwissProt 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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50210721 (CHEMBL397714 | N1-((2S,3R)-4-(3-ethylbenzylamino)-...) Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1)C(N)=O Show InChI InChI=1S/C34H42F2N4O4/c1-4-10-40(11-5-2)34(44)27-17-25(32(37)42)16-26(18-27)33(43)39-30(15-24-13-28(35)19-29(36)14-24)31(41)21-38-20-23-9-7-8-22(6-3)12-23/h7-9,12-14,16-19,30-31,38,41H,4-6,10-11,15,20-21H2,1-3H3,(H2,37,42)(H,39,43)/t30-,31+/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	5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 17: 3378-83 (2007) Article DOI: 10.1016/j.bmcl.2007.03.096 BindingDB Entry DOI: 10.7270/Q2RB748S
					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)
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491053 (CHEMBL2377568) Show SMILES NC(=O)C[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO |r| Show InChI InChI=1S/C19H17N3O4/c20-17(23)12-16(19(25)22-26)21-18(24)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11,16,26H,12H2,(H2,20,23)(H,21,24)(H,22,25)/t16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50210709 (CHEMBL396765 | N1-((2S,3R)-4-(3-methoxybenzylamino...) Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(OC)c1)C(N)=O Show InChI InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)33(43)25-16-23(31(36)41)15-24(17-25)32(42)38-29(14-22-11-26(34)18-27(35)12-22)30(40)20-37-19-21-7-6-8-28(13-21)44-3/h6-8,11-13,15-18,29-30,37,40H,4-5,9-10,14,19-20H2,1-3H3,(H2,36,41)(H,38,42)/t29-,30+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 17: 3378-83 (2007) Article DOI: 10.1016/j.bmcl.2007.03.096 BindingDB Entry DOI: 10.7270/Q2RB748S
					More data for this Ligand-Target Pair				3D Structure (crystal)
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491042 (CHEMBL2377688) Show SMILES ONC(=O)C1(CCOCC1)NC(=O)c1ccc(cc1)C#Cc1ccccc1 Show InChI InChI=1S/C21H20N2O4/c24-19(22-21(20(25)23-26)12-14-27-15-13-21)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-11,26H,12-15H2,(H,22,24)(H,23,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Pseudomonas aeruginosa)	BDBM231666 (N-(2-(1H-indol-3-yl)ethyl)-3-(3-thiazol-2-ylureido...) Show SMILES O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)NCCc1c[nH]c2ccccc12 Show InChI InChI=1S/C20H19N5O3S2/c26-19(25-20-21-10-11-29-20)24-15-4-3-5-16(12-15)30(27,28)23-9-8-14-13-22-18-7-2-1-6-17(14)18/h1-7,10-13,22-23H,8-9H2,(H2,21,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491059 (CHEMBL2377566) Show SMILES ONC(=O)[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C23H18N2O3/c26-22(24-21(23(27)25-28)19-9-5-2-6-10-19)20-15-13-18(14-16-20)12-11-17-7-3-1-4-8-17/h1-10,13-16,21,28H,(H,24,26)(H,25,27)/t21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM92261 (CS251) Show SMILES NC[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO Show InChI InChI=1S/C18H17N3O3/c19-12-16(18(23)21-24)20-17(22)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11,16,24H,12,19H2,(H,20,22)(H,21,23)/t16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491041 (CHEMBL2377696) Show SMILES CC(NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO Show InChI InChI=1S/C18H16N2O3/c1-13(17(21)20-23)19-18(22)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-13,23H,1H3,(H,19,22)(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM15798 ((1S,2R)-N-[1-(3,5-Difluorobenzyl)-2-hydroxy-3-(3-m...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(OC)c1 |r| Show InChI InChI=1S/C33H41F2N3O4/c1-5-10-38(11-6-2)33(41)26-13-22(3)12-25(18-26)32(40)37-30(17-24-14-27(34)19-28(35)15-24)31(39)21-36-20-23-8-7-9-29(16-23)42-4/h7-9,12-16,18-19,30-31,36,39H,5-6,10-11,17,20-21H2,1-4H3,(H,37,40)/t30-,31+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	20	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)
Phenylalanine--tRNA ligase alpha/beta subunit (Pseudomonas aeruginosa)	BDBM231665 (1-(3-(4-(Pyridin-2-yl)piperazin-1-ylsulfonyl)pheny...) Show SMILES O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)N1CCN(CC1)c1ccccn1 Show InChI InChI=1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491040 (CHEMBL2377689) Show SMILES ONC(=O)C1(CCSCC1)NC(=O)c1ccc(cc1)C#Cc1ccccc1 Show InChI InChI=1S/C21H20N2O3S/c24-19(22-21(20(25)23-26)12-14-27-15-13-21)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-11,26H,12-15H2,(H,22,24)(H,23,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM15790 (3-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5...) Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)C[C@@H](C)C(=O)NCC(C)C |r| Show InChI InChI=1S/C31H43F2N3O4/c1-6-11-36(12-7-2)31(40)24-10-8-9-23(17-24)30(39)35-27(16-22-14-25(32)18-26(33)15-22)28(37)13-21(5)29(38)34-19-20(3)4/h8-10,14-15,17-18,20-21,27-28,37H,6-7,11-13,16,19H2,1-5H3,(H,34,38)(H,35,39)/t21-,27+,28+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50210719 (3-(((2S,3R)-4-(3-methoxybenzylamino)-3-hydroxy-1-p...) Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)C(O)=O Show InChI InChI=1S/C33H41N3O6/c1-4-14-36(15-5-2)32(39)26-18-25(19-27(20-26)33(40)41)31(38)35-29(17-23-10-7-6-8-11-23)30(37)22-34-21-24-12-9-13-28(16-24)42-3/h6-13,16,18-20,29-30,34,37H,4-5,14-15,17,21-22H2,1-3H3,(H,35,38)(H,40,41)/t29-,30+/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	30	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 17: 3378-83 (2007) Article DOI: 10.1016/j.bmcl.2007.03.096 BindingDB Entry DOI: 10.7270/Q2RB748S
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231670 (5-(3-Methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol...) Show SMILES COc1cccc(c1)-c1cc(n[nH]1)C(F)(F)F Show InChI InChI=1S/C11H9F3N2O/c1-17-8-4-2-3-7(5-8)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM15794 ((1S,2R)-N-[1-(3,5-Difluoro-benzyl)-2-hydroxy-3-(S)...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@H](C)C(=O)NCC(C)C |r| Show InChI InChI=1S/C32H46F2N4O4/c1-7-9-38(10-8-2)32(42)25-12-21(5)11-24(16-25)31(41)37-28(15-23-13-26(33)17-27(34)14-23)29(39)19-35-22(6)30(40)36-18-20(3)4/h11-14,16-17,20,22,28-29,35,39H,7-10,15,18-19H2,1-6H3,(H,36,40)(H,37,41)/t22-,28-,29+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	70	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
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231674 (N-(2-(1-(methylsulfonyl)cyclopropyl)ethyl)-2-(3-(5...) Show SMILES CS(=O)(=O)C1(CCNC(=O)COc2cccc(c2)-c2cc([nH]n2)C(F)(F)F)CC1 Show InChI InChI=1S/C18H20F3N3O4S/c1-29(26,27)17(5-6-17)7-8-22-16(25)11-28-13-4-2-3-12(9-13)14-10-15(24-23-14)18(19,20)21/h2-4,9-10H,5-8,11H2,1H3,(H,22,25)(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50210715 (CHEMBL230807 | N1-((2S,3R)-4-(3-methoxybenzylamino...) Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1 Show InChI InChI=1S/C35H46N4O5/c1-6-16-39(17-7-2)35(43)29-21-27(20-28(22-29)34(42)38(3)4)33(41)37-31(19-25-12-9-8-10-13-25)32(40)24-36-23-26-14-11-15-30(18-26)44-5/h8-15,18,20-22,31-32,36,40H,6-7,16-17,19,23-24H2,1-5H3,(H,37,41)/t31-,32+/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	70	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 17: 3378-83 (2007) Article DOI: 10.1016/j.bmcl.2007.03.096 BindingDB Entry DOI: 10.7270/Q2RB748S
					More data for this Ligand-Target Pair
B-cell lymphoma 6 protein (Homo sapiens)	BDBM50239369 (CHEMBL4100303) Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5ccccc5C)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:35| Show InChI InChI=1S/C32H33ClN6O4/c1-20-6-2-3-7-22(20)17-38-30(41)9-8-21-12-23-13-27(31(21)38)43-11-5-4-10-42-25-14-24(19-40)37(18-25)28-15-29(35-23)39-32(36-28)26(33)16-34-39/h2-7,12-13,15-16,24-25,35,40H,8-11,14,17-19H2,1H3/b5-4+/t24-,25-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	79	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...				J Med Chem 60: 4386-4402 (2017) Article DOI: 10.1021/acs.jmedchem.7b00359 BindingDB Entry DOI: 10.7270/Q2ZW1P1C
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231671 (Ethyl 2-(3-(5-(trifluoromethyl)-1H-pyrazol-3-yl)ph...) Show SMILES CCOC(=O)COc1cccc(c1)-c1cc([nH]n1)C(F)(F)F Show InChI InChI=1S/C14H13F3N2O3/c1-2-21-13(20)8-22-10-5-3-4-9(6-10)11-7-12(19-18-11)14(15,16)17/h3-7H,2,8H2,1H3,(H,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
B-cell lymphoma 6 protein (Homo sapiens)	BDBM50239369 (CHEMBL4100303) Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5ccccc5C)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:35| Show InChI InChI=1S/C32H33ClN6O4/c1-20-6-2-3-7-22(20)17-38-30(41)9-8-21-12-23-13-27(31(21)38)43-11-5-4-10-42-25-14-24(19-40)37(18-25)28-15-29(35-23)39-32(36-28)26(33)16-34-39/h2-7,12-13,15-16,24-25,35,40H,8-11,14,17-19H2,1H3/b5-4+/t24-,25-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	87	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...				J Med Chem 60: 4386-4402 (2017) Article DOI: 10.1021/acs.jmedchem.7b00359 BindingDB Entry DOI: 10.7270/Q2ZW1P1C
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50210718 (CHEMBL231646 | N1-((2S,3R)-4-(3-methoxybenzylamino...) Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)C#N Show InChI InChI=1S/C33H40N4O4/c1-4-14-37(15-5-2)33(40)28-17-26(21-34)16-27(20-28)32(39)36-30(19-24-10-7-6-8-11-24)31(38)23-35-22-25-12-9-13-29(18-25)41-3/h6-13,16-18,20,30-31,35,38H,4-5,14-15,19,22-23H2,1-3H3,(H,36,39)/t30-,31+/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	90	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 17: 3378-83 (2007) Article DOI: 10.1016/j.bmcl.2007.03.096 BindingDB Entry DOI: 10.7270/Q2RB748S
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491049 (CHEMBL2377573) Show SMILES ONC(=O)C1(CCCCC1)NC(=O)c1ccc(cc1)C#Cc1ccccc1 Show InChI InChI=1S/C22H22N2O3/c25-20(23-22(21(26)24-27)15-5-2-6-16-22)19-13-11-18(12-14-19)10-9-17-7-3-1-4-8-17/h1,3-4,7-8,11-14,27H,2,5-6,15-16H2,(H,23,25)(H,24,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	98	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50210722 (CHEMBL231325 | N1-((2S,3R)-4-(3-methoxybenzylamino...) Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1)C(N)=O Show InChI InChI=1S/C33H42N4O5/c1-4-14-37(15-5-2)33(41)27-19-25(31(34)39)18-26(20-27)32(40)36-29(17-23-10-7-6-8-11-23)30(38)22-35-21-24-12-9-13-28(16-24)42-3/h6-13,16,18-20,29-30,35,38H,4-5,14-15,17,21-22H2,1-3H3,(H2,34,39)(H,36,40)/t29-,30+/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	100	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 17: 3378-83 (2007) Article DOI: 10.1016/j.bmcl.2007.03.096 BindingDB Entry DOI: 10.7270/Q2RB748S
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50210714 (CHEMBL231542 | N1-((2S,3R)-4-(3-methoxybenzylamino...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1 Show InChI InChI=1S/C33H43N3O4/c1-5-15-36(16-6-2)33(39)28-18-24(3)17-27(21-28)32(38)35-30(20-25-11-8-7-9-12-25)31(37)23-34-22-26-13-10-14-29(19-26)40-4/h7-14,17-19,21,30-31,34,37H,5-6,15-16,20,22-23H2,1-4H3,(H,35,38)/t30-,31+/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	100	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 17: 3378-83 (2007) Article DOI: 10.1016/j.bmcl.2007.03.096 BindingDB Entry DOI: 10.7270/Q2RB748S
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231676 (2-((4-Chlorophenoxy)methyl)-N-(cyanomethyl)thiazol...) Show SMILES Clc1ccc(OCc2nc(cs2)C(=O)NCC#N)cc1 Show InChI InChI=1S/C13H10ClN3O2S/c14-9-1-3-10(4-2-9)19-7-12-17-11(8-20-12)13(18)16-6-5-15/h1-4,8H,6-7H2,(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231669 (2-[3-[(4-Chloro-2-pyridyl)amino]phenoxy]-N-(1,1-di...) Show SMILES Clc1ccnc(Nc2cccc(OCC(=O)NC3CCS(=O)(=O)C3)c2)c1 Show InChI InChI=1S/C17H18ClN3O4S/c18-12-4-6-19-16(8-12)20-13-2-1-3-15(9-13)25-10-17(22)21-14-5-7-26(23,24)11-14/h1-4,6,8-9,14H,5,7,10-11H2,(H,19,20)(H,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
B-cell lymphoma 6 protein (Homo sapiens)	BDBM50239385 (CHEMBL4092565) Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5cccc(OC)c5)c4c(OC\C=C\CO2)c3)n2ncc(Cl)c2n1 |r,t:36| Show InChI InChI=1S/C32H33ClN6O5/c1-42-24-6-4-5-20(11-24)17-38-30(41)8-7-21-12-22-13-27(31(21)38)44-10-3-2-9-43-25-14-23(19-40)37(18-25)28-15-29(35-22)39-32(36-28)26(33)16-34-39/h2-6,11-13,15-16,23,25,35,40H,7-10,14,17-19H2,1H3/b3-2+/t23-,25-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Binding affinity against alpha-1 adrenergic receptor in guinea pig cerebral cortical membranes by displacement of [3H]- WB-4101				J Med Chem 60: 4386-4402 (2017) Article DOI: 10.1021/acs.jmedchem.7b00359 BindingDB Entry DOI: 10.7270/Q2ZW1P1C
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491057 (CHEMBL2377691) Show SMILES ONC(=O)C1(CCNCC1)NC(=O)c1ccc(cc1)C#Cc1ccccc1 Show InChI InChI=1S/C21H21N3O3/c25-19(23-21(20(26)24-27)12-14-22-15-13-21)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-11,22,27H,12-15H2,(H,23,25)(H,24,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	102	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair
B-cell lymphoma 6 protein (Homo sapiens)	BDBM50239368 (CHEMBL4073463) Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5cccc(OC)c5)c4c(OC\C=C\CO2)c3)n2ncc(C#N)c2n1 |r,t:36| Show InChI InChI=1S/C33H33N7O5/c1-43-26-6-4-5-21(11-26)18-39-31(42)8-7-22-12-24-13-28(32(22)39)45-10-3-2-9-44-27-14-25(20-41)38(19-27)29-15-30(36-24)40-33(37-29)23(16-34)17-35-40/h2-6,11-13,15,17,25,27,36,41H,7-10,14,18-20H2,1H3/b3-2+/t25-,27-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	125	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...				J Med Chem 60: 4386-4402 (2017) Article DOI: 10.1021/acs.jmedchem.7b00359 BindingDB Entry DOI: 10.7270/Q2ZW1P1C
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM15796 ((1S,2R)-N-[1-(3,5-Difluorobenzyl)-2-hydroxy-3-(ben...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1ccccc1 |r| Show InChI InChI=1S/C32H39F2N3O3/c1-4-11-37(12-5-2)32(40)26-14-22(3)13-25(18-26)31(39)36-29(17-24-15-27(33)19-28(34)16-24)30(38)21-35-20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-30,35,38H,4-5,11-12,17,20-21H2,1-3H3,(H,36,39)/t29-,30+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	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
Beta-secretase 1 (Homo sapiens (Human))	BDBM15792 (3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[...) Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@H](C)C(=O)NCC(C)C |r| Show InChI InChI=1S/C31H44F2N4O4/c1-6-11-37(12-7-2)31(41)24-10-8-9-23(16-24)30(40)36-27(15-22-13-25(32)17-26(33)14-22)28(38)19-34-21(5)29(39)35-18-20(3)4/h8-10,13-14,16-17,20-21,27-28,34,38H,6-7,11-12,15,18-19H2,1-5H3,(H,35,39)(H,36,40)/t21-,27-,28+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50210713 (CHEMBL394596 | ethyl 3-(((2S,3R)-4-(3-methoxybenzy...) Show SMILES CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)OCC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1 Show InChI InChI=1S/C35H45N3O6/c1-5-16-38(17-6-2)34(41)28-20-27(21-29(22-28)35(42)44-7-3)33(40)37-31(19-25-12-9-8-10-13-25)32(39)24-36-23-26-14-11-15-30(18-26)43-4/h8-15,18,20-22,31-32,36,39H,5-7,16-17,19,23-24H2,1-4H3,(H,37,40)/t31-,32+/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	132	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 17: 3378-83 (2007) Article DOI: 10.1016/j.bmcl.2007.03.096 BindingDB Entry DOI: 10.7270/Q2RB748S
					More data for this Ligand-Target Pair
B-cell lymphoma 6 protein (Homo sapiens)	BDBM50239368 (CHEMBL4073463) Show SMILES [H][C@]12C[C@@H](CO)N(C1)c1cc(Nc3cc4CCC(=O)N(Cc5cccc(OC)c5)c4c(OC\C=C\CO2)c3)n2ncc(C#N)c2n1 |r,t:36| Show InChI InChI=1S/C33H33N7O5/c1-43-26-6-4-5-21(11-26)18-39-31(42)8-7-22-12-24-13-28(32(22)39)45-10-3-2-9-44-27-14-25(20-41)38(19-27)29-15-30(36-24)40-33(37-29)23(16-34)17-35-40/h2-6,11-13,15,17,25,27,36,41H,7-10,14,18-20H2,1H3/b3-2+/t25-,27-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cel...				J Med Chem 60: 4386-4402 (2017) Article DOI: 10.1021/acs.jmedchem.7b00359 BindingDB Entry DOI: 10.7270/Q2ZW1P1C
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50491060 (CHEMBL2377695) Show SMILES ONC(=O)CNC(=O)c1ccc(cc1)C#Cc1ccccc1 Show InChI InChI=1S/C17H14N2O3/c20-16(19-22)12-18-17(21)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11,22H,12H2,(H,18,21)(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	148	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Escherichia coli str. K-12 substr. MG1655 LpxC using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate preincubated for 20...				Bioorg Med Chem Lett 23: 2362-7 (2013) Article DOI: 10.1016/j.bmcl.2013.02.055 BindingDB Entry DOI: 10.7270/Q2F76GGD
					More data for this Ligand-Target Pair

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