Compile Data Set for Download or QSAR

Found 165 hits with Last Name = 'wone' and Initial = 'dw'   

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
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222653 ((S)-alpha-[[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H...) Show SMILES COC(=O)[C@@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1 Show InChI InChI=1S/C20H16BrClN4O4/c1-30-20(29)15(11-7-3-2-4-8-11)23-19(28)16-14(21)17(26-25-16)24-18(27)12-9-5-6-10-13(12)22/h2-10,15H,1H3,(H,23,28)(H2,24,25,26,27)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	73	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]DAKA from human bradykinin B1 receptor in IL1beta stimulated IMR90 cells				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222669 (4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-(4-pyridin...) Show SMILES Clc1ccccc1C(=O)Nc1[nH]nc(C(=O)NCCc2ccncc2)c1Br Show InChI InChI=1S/C18H15BrClN5O2/c19-14-15(18(27)22-10-7-11-5-8-21-9-6-11)24-25-16(14)23-17(26)12-3-1-2-4-13(12)20/h1-6,8-9H,7,10H2,(H,22,27)(H2,23,24,25,26)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]DAKA from human bradykinin B1 receptor in IL1beta stimulated IMR90 cells				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222657 (4-bromo-5-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyr...) Show SMILES Clc1ccccc1C(=O)Nc1[nH]nc(C(=O)Nc2ccccc2)c1Br Show InChI InChI=1S/C17H12BrClN4O2/c18-13-14(17(25)20-10-6-2-1-3-7-10)22-23-15(13)21-16(24)11-8-4-5-9-12(11)19/h1-9H,(H,20,25)(H2,21,22,23,24)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]DAKA from human bradykinin B1 receptor in IL1beta stimulated IMR90 cells				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222656 (4-bromo-5-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-di...) Show SMILES Clc1ccccc1C(=O)Nc1n[nH]c(C(=O)Nc2ccc(CCC3=NCCN3)cc2)c1Br |t:24| Show InChI InChI=1S/C22H20BrClN6O2/c23-18-19(29-30-20(18)28-21(31)15-3-1-2-4-16(15)24)22(32)27-14-8-5-13(6-9-14)7-10-17-25-11-12-26-17/h1-6,8-9H,7,10-12H2,(H,25,26)(H,27,32)(H2,28,29,30,31)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	0.0750	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222678 (4-bromo-5-(2-chlorobenzamido)-N-(2-(1'-methyl-1,4'...) Show SMILES CN1CCC(CC1)N1CCC(CCNC(=O)c2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)CC1 Show InChI InChI=1S/C24H32BrClN6O2/c1-31-12-9-17(10-13-31)32-14-7-16(8-15-32)6-11-27-24(34)21-20(25)22(30-29-21)28-23(33)18-4-2-3-5-19(18)26/h2-5,16-17H,6-15H2,1H3,(H,27,34)(H2,28,29,30,33)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222658 (4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(4-pyri...) Show SMILES Clc1ccccc1C(=O)Nc1[nH]nc(C(=O)NCCC2CCN(CC2)c2ccncc2)c1Br Show InChI InChI=1S/C23H24BrClN6O2/c24-19-20(29-30-21(19)28-22(32)17-3-1-2-4-18(17)25)23(33)27-12-5-15-8-13-31(14-9-15)16-6-10-26-11-7-16/h1-4,6-7,10-11,15H,5,8-9,12-14H2,(H,27,33)(H2,28,29,30,32)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					More data for this Ligand-Target Pair
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
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222676 (4-bromo-5-[(2-chlorobenzoyl)amino]-1-phenyl-N-[2-[...) Show SMILES Clc1ccccc1C(=O)Nc1c(Br)c(nn1-c1ccccc1)C(=O)NCCC1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C29H28BrClN6O2/c30-25-26(29(39)33-17-10-20-13-18-36(19-14-20)21-11-15-32-16-12-21)35-37(22-6-2-1-3-7-22)27(25)34-28(38)23-8-4-5-9-24(23)31/h1-9,11-12,15-16,20H,10,13-14,17-19H2,(H,33,39)(H,34,38)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222663 (4-chloro-5-[(2-chlorobenzoyl)amino]-N-[2-[1-(4-pyr...) Show SMILES Clc1c(NC(=O)c2ccccc2Cl)[nH]nc1C(=O)NCCC1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C23H24Cl2N6O2/c24-18-4-2-1-3-17(18)22(32)28-21-19(25)20(29-30-21)23(33)27-12-5-15-8-13-31(14-9-15)16-6-10-26-11-7-16/h1-4,6-7,10-11,15H,5,8-9,12-14H2,(H,27,33)(H2,28,29,30,32)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50328778 (CHEMBL1270362 | N-((2S,3R)-4-(1-(3-(1,1-difluoro-2...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CC1)c1cccc(c1)C(C)(C)C(F)F |r| Show InChI InChI=1S/C25H30F4N2O2/c1-15(32)31-21(11-16-9-19(26)13-20(27)10-16)22(33)14-30-25(7-8-25)18-6-4-5-17(12-18)24(2,3)23(28)29/h4-6,9-10,12-13,21-23,30,33H,7-8,11,14H2,1-3H3,(H,31,32)/t21-,22+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in presence of NADPH				Bioorg Med Chem Lett 20: 6231-6 (2010) Article DOI: 10.1016/j.bmcl.2010.08.102 BindingDB Entry DOI: 10.7270/Q2NZ87V9
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222668 (CHEMBL243679 | rac-4-bromo-5-[(2-chlorobenzoyl)ami...) Show SMILES Clc1ccccc1C(=O)Nc1n[nH]c(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br |w:17.17,t:19| Show InChI InChI=1S/C26H18BrClN6O3/c27-19-21(33-34-22(19)31-24(35)15-10-4-6-12-17(15)28)25(36)32-23-26(37)29-18-13-7-5-11-16(18)20(30-23)14-8-2-1-3-9-14/h1-13,23H,(H,29,37)(H,32,36)(H2,31,33,34,35)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.20	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					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
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222660 (5-[(2-chlorobenzoyl)amino]-4-methyl-N-[2-[1-(4-pyr...) Show SMILES Cc1c(NC(=O)c2ccccc2Cl)[nH]nc1C(=O)NCCC1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C24H27ClN6O2/c1-16-21(29-30-22(16)28-23(32)19-4-2-3-5-20(19)25)24(33)27-13-6-17-9-14-31(15-10-17)18-7-11-26-12-8-18/h2-5,7-8,11-12,17H,6,9-10,13-15H2,1H3,(H,27,33)(H2,28,29,30,32)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9.30	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222687 (4-bromo-N-(2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzo...) Show SMILES Fc1ccccc1C(=O)Nc1n[nH]c(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br |w:17.17,t:19| Show InChI InChI=1S/C26H18BrFN6O3/c27-19-21(33-34-22(19)31-24(35)15-10-4-6-12-17(15)28)25(36)32-23-26(37)29-18-13-7-5-11-16(18)20(30-23)14-8-2-1-3-9-14/h1-13,23H,(H,29,37)(H,32,36)(H2,31,33,34,35)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					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)
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222673 (4-bromo-5-(2-chlorobenzoylamino)-1-pyridin-2-yl-1H...) Show SMILES Clc1ccccc1C(=O)Nc1c(Br)c(nn1-c1ccccn1)C(=O)NCCC1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C28H27BrClN7O2/c29-24-25(28(39)33-16-8-19-11-17-36(18-12-19)20-9-14-31-15-10-20)35-37(23-7-3-4-13-32-23)26(24)34-27(38)21-5-1-2-6-22(21)30/h1-7,9-10,13-15,19H,8,11-12,16-18H2,(H,33,39)(H,34,38)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222666 (CHEMBL243680 | N-[[1-(6-amino-2-pyridinyl)-4-piper...) Show SMILES Nc1cccc(n1)N1CCC(CNC(=O)c2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)CC1 Show InChI InChI=1S/C22H23BrClN7O2/c23-18-19(29-30-20(18)28-21(32)14-4-1-2-5-15(14)24)22(33)26-12-13-8-10-31(11-9-13)17-7-3-6-16(25)27-17/h1-7,13H,8-12H2,(H2,25,27)(H,26,33)(H2,28,29,30,32)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50378121 (CHEMBL609988) Show SMILES CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(CCc2nc(N)ncc2C1)c1cccc(c1)C(C)(C)C Show InChI InChI=1S/C30H37F2N5O2/c1-18(38)36-26(12-19-10-23(31)14-24(32)11-19)27(39)17-35-30(22-7-5-6-21(13-22)29(2,3)4)9-8-25-20(15-30)16-34-28(33)37-25/h5-7,10-11,13-14,16,26-27,35,39H,8-9,12,15,17H2,1-4H3,(H,36,38)(H2,33,34,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	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
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222681 (4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-methy...) Show SMILES C[C@@H](NC(=O)c1n[nH]c(NC(=O)c2ccccc2Cl)c1Br)C(=O)N1CCCCC1 Show InChI InChI=1S/C19H21BrClN5O3/c1-11(19(29)26-9-5-2-6-10-26)22-18(28)15-14(20)16(25-24-15)23-17(27)12-7-3-4-8-13(12)21/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,22,28)(H2,23,24,25,27)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302863 (CHEMBL583034 | N-((2S,3R)-4-((3R,6S)-3-(3-tert-but...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CC[C@H](NO)NC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C27H38F2N4O3/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/h5-7,10-11,13-14,23-25,30-31,33,35-36H,8-9,12,15-16H2,1-4H3,(H,32,34)/t23-,24+,25-,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	19	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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302843 (CHEMBL570298 | N-((2S,3R)-4-(4-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCNC(=O)C1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C27H35F2N3O3/c1-17(33)32-23(12-18-10-21(28)14-22(29)11-18)24(34)16-31-27(8-9-30-25(35)15-27)20-7-5-6-19(13-20)26(2,3)4/h5-7,10-11,13-14,23-24,31,34H,8-9,12,15-16H2,1-4H3,(H,30,35)(H,32,33)/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	19	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))	BDBM50302855 (CHEMBL584547 | N-((2S,3R)-4-(3-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCC(C)=NC1)c1cccc(c1)C(C)(C)C |r,c:23| Show InChI InChI=1S/C28H37F2N3O2/c1-18-9-10-28(17-31-18,22-8-6-7-21(14-22)27(3,4)5)32-16-26(35)25(33-19(2)34)13-20-11-23(29)15-24(30)12-20/h6-8,11-12,14-15,25-26,32,35H,9-10,13,16-17H2,1-5H3,(H,33,34)/t25-,26+,28?/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	22	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
Cathepsin D (Homo sapiens (Human))	BDBM50302838 (CHEMBL572081 | N-((2S,3R)-4-(1-(3-(1H-pyrazol-1-yl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)-n1cccn1 |r| Show InChI InChI=1S/C27H32F2N4O2/c1-19(34)32-25(15-20-13-22(28)17-23(29)14-20)26(35)18-30-27(9-3-2-4-10-27)21-7-5-8-24(16-21)33-12-6-11-31-33/h5-8,11-14,16-17,25-26,30,35H,2-4,9-10,15,18H2,1H3,(H,32,34)/t25-,26+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	22	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
Cathepsin D (Homo sapiens (Human))	BDBM50302838 (CHEMBL572081 | N-((2S,3R)-4-(1-(3-(1H-pyrazol-1-yl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)-n1cccn1 |r| Show InChI InChI=1S/C27H32F2N4O2/c1-19(34)32-25(15-20-13-22(28)17-23(29)14-20)26(35)18-30-27(9-3-2-4-10-27)21-7-5-8-24(16-21)33-12-6-11-31-33/h5-8,11-14,16-17,25-26,30,35H,2-4,9-10,15,18H2,1H3,(H,32,34)/t25-,26+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	22	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: 6231-6 (2010) Article DOI: 10.1016/j.bmcl.2010.08.102 BindingDB Entry DOI: 10.7270/Q2NZ87V9
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222655 (5-[(2-chlorobenzoyl)amino]-4-fluoro-N-[2-[1-(4-pyr...) Show SMILES Fc1c(NC(=O)c2ccccc2Cl)[nH]nc1C(=O)NCCC1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C23H24ClFN6O2/c24-18-4-2-1-3-17(18)22(32)28-21-19(25)20(29-30-21)23(33)27-12-5-15-8-13-31(14-9-15)16-6-10-26-11-7-16/h1-4,6-7,10-11,15H,5,8-9,12-14H2,(H,27,33)(H2,28,29,30,32)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302857 (CHEMBL569608 | N-((2S,3R)-4-((3R,6S)-3-(3-tert-but...) Show SMILES CS[C@H]1CC[C@@](CN1)(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H39F2N3O2S/c1-18(34)33-24(13-19-11-22(29)15-23(30)12-19)25(35)16-32-28(10-9-26(36-5)31-17-28)21-8-6-7-20(14-21)27(2,3)4/h6-8,11-12,14-15,24-26,31-32,35H,9-10,13,16-17H2,1-5H3,(H,33,34)/t24-,25+,26-,28-/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	24	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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302852 (CHEMBL570745 | trans-N-((2S,3R)-4-(1-(3-tert-butyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CC[C@H](O)CC1)c1cccc(c1)C(C)(C)C |r,wU:14.15,18.18,wD:4.3,21.22,(-.23,-39.94,;-1.56,-39.17,;-1.56,-37.63,;-2.89,-39.94,;-2.9,-41.48,;-4.23,-42.25,;-5.56,-41.48,;-6.91,-42.25,;-8.24,-41.48,;-9.57,-42.25,;-8.24,-39.93,;-6.91,-39.15,;-6.91,-37.61,;-5.56,-39.93,;-1.56,-42.25,;-1.57,-43.79,;-.23,-41.48,;1.1,-42.26,;2.44,-41.49,;1.1,-40.72,;1.1,-39.18,;2.44,-38.4,;2.44,-36.86,;3.78,-39.18,;3.78,-40.72,;3.77,-42.26,;3.77,-43.8,;5.1,-44.56,;6.44,-43.79,;6.43,-42.24,;5.09,-41.48,;7.76,-41.47,;9.09,-42.23,;7.75,-39.93,;9.08,-40.68,)| Show InChI InChI=1S/C28H38F2N2O3/c1-18(33)32-25(14-19-12-22(29)16-23(30)13-19)26(35)17-31-28(10-8-24(34)9-11-28)21-7-5-6-20(15-21)27(2,3)4/h5-7,12-13,15-16,24-26,31,34-35H,8-11,14,17H2,1-4H3,(H,32,33)/t24-,25-,26+,28-/m0/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	24	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))	BDBM50302841 (CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin-D				Bioorg Med Chem Lett 20: 6231-6 (2010) Article DOI: 10.1016/j.bmcl.2010.08.102 BindingDB Entry DOI: 10.7270/Q2NZ87V9
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50302841 (CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
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
Cathepsin D (Homo sapiens (Human))	BDBM50302858 (CHEMBL570762 | N-((2S,3R)-4-((3R,6R)-3-(3-tert-but...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CC[C@@H](NC1)C(F)(F)F)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H36F5N3O2/c1-17(37)36-23(12-18-10-21(29)14-22(30)11-18)24(38)15-35-27(9-8-25(34-16-27)28(31,32)33)20-7-5-6-19(13-20)26(2,3)4/h5-7,10-11,13-14,23-25,34-35,38H,8-9,12,15-16H2,1-4H3,(H,36,37)/t23-,24+,25+,27-/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	28	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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302858 (CHEMBL570762 | N-((2S,3R)-4-((3R,6R)-3-(3-tert-but...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CC[C@@H](NC1)C(F)(F)F)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H36F5N3O2/c1-17(37)36-23(12-18-10-21(29)14-22(30)11-18)24(38)15-35-27(9-8-25(34-16-27)28(31,32)33)20-7-5-6-19(13-20)26(2,3)4/h5-7,10-11,13-14,23-25,34-35,38H,8-9,12,15-16H2,1-4H3,(H,36,37)/t23-,24+,25+,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	33	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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302853 (CHEMBL569609 | trans-N-((2S,3R)-4-(1-(3-tert-butyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CC[C@H](CO)CC1)c1cccc(c1)C(C)(C)C |r,wU:14.15,18.18,wD:4.3,21.22,(23.1,-39.62,;21.76,-38.85,;21.76,-37.31,;20.43,-39.61,;20.43,-41.15,;19.09,-41.92,;17.76,-41.15,;16.42,-41.92,;15.08,-41.15,;13.75,-41.92,;15.08,-39.6,;16.42,-38.82,;16.41,-37.28,;17.76,-39.6,;21.76,-41.93,;21.76,-43.47,;23.09,-41.16,;24.43,-41.93,;25.76,-41.17,;24.43,-40.4,;24.43,-38.85,;25.76,-38.07,;25.76,-36.53,;27.09,-35.76,;27.1,-38.85,;27.1,-40.4,;27.09,-41.93,;27.09,-43.47,;28.43,-44.24,;29.76,-43.46,;29.75,-41.92,;28.42,-41.16,;31.08,-41.14,;32.42,-41.9,;31.07,-39.6,;32.4,-40.36,)| Show InChI InChI=1S/C29H40F2N2O3/c1-19(35)33-26(14-21-12-24(30)16-25(31)13-21)27(36)17-32-29(10-8-20(18-34)9-11-29)23-7-5-6-22(15-23)28(2,3)4/h5-7,12-13,15-16,20,26-27,32,34,36H,8-11,14,17-18H2,1-4H3,(H,33,35)/t20-,26-,27+,29-/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	38	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
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222675 (4-bromo-5-[(2-chlorobenzoyl)amino]-1-methyl-N-[2-[...) Show SMILES Cn1nc(C(=O)NCCC2CCN(CC2)c2ccncc2)c(Br)c1NC(=O)c1ccccc1Cl Show InChI InChI=1S/C24H26BrClN6O2/c1-31-22(29-23(33)18-4-2-3-5-19(18)26)20(25)21(30-31)24(34)28-13-6-16-9-14-32(15-10-16)17-7-11-27-12-8-17/h2-5,7-8,11-12,16H,6,9-10,13-15H2,1H3,(H,28,34)(H,29,33)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50328778 (CHEMBL1270362 | N-((2S,3R)-4-(1-(3-(1,1-difluoro-2...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CC1)c1cccc(c1)C(C)(C)C(F)F |r| Show InChI InChI=1S/C25H30F4N2O2/c1-15(32)31-21(11-16-9-19(26)13-20(27)10-16)22(33)14-30-25(7-8-25)18-6-4-5-17(12-18)24(2,3)23(28)29/h4-6,9-10,12-13,21-23,30,33H,7-8,11,14H2,1-3H3,(H,31,32)/t21-,22+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in presence of NADPH				Bioorg Med Chem Lett 20: 6231-6 (2010) Article DOI: 10.1016/j.bmcl.2010.08.102 BindingDB Entry DOI: 10.7270/Q2NZ87V9
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302841 (CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/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	47	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 purified from Escherichia coli				Bioorg Med Chem Lett 20: 6231-6 (2010) Article DOI: 10.1016/j.bmcl.2010.08.102 BindingDB Entry DOI: 10.7270/Q2NZ87V9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302841 (CHEMBL571860 | N-((2S,3R)-4-(1-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H38F2N2O2/c1-19(33)32-25(15-20-13-23(29)17-24(30)14-20)26(34)18-31-28(11-6-5-7-12-28)22-10-8-9-21(16-22)27(2,3)4/h8-10,13-14,16-17,25-26,31,34H,5-7,11-12,15,18H2,1-4H3,(H,32,33)/t25-,26+/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	47	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)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302849 (CHEMBL566810 | N-((2S,3R)-4-(3-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCC(=O)NC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C27H35F2N3O3/c1-17(33)32-23(12-18-10-21(28)14-22(29)11-18)24(34)15-31-27(9-8-25(35)30-16-27)20-7-5-6-19(13-20)26(2,3)4/h5-7,10-11,13-14,23-24,31,34H,8-9,12,15-16H2,1-4H3,(H,30,35)(H,32,33)/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	47	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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302855 (CHEMBL584547 | N-((2S,3R)-4-(3-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCC(C)=NC1)c1cccc(c1)C(C)(C)C |r,c:23| Show InChI InChI=1S/C28H37F2N3O2/c1-18-9-10-28(17-31-18,22-8-6-7-21(14-22)27(3,4)5)32-16-26(35)25(33-19(2)34)13-20-11-23(29)15-24(30)12-20/h6-8,11-12,14-15,25-26,32,35H,9-10,13,16-17H2,1-5H3,(H,33,34)/t25-,26+,28?/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	48	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
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222686 (5-(benzoylamino)-4-bromo-N-(2,3-dihydro-2-oxo-5-ph...) Show SMILES Brc1c(NC(=O)c2ccccc2)n[nH]c1C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O |w:18.19,t:21| Show InChI InChI=1S/C26H19BrN6O3/c27-19-21(32-33-22(19)30-24(34)16-11-5-2-6-12-16)25(35)31-23-26(36)28-18-14-8-7-13-17(18)20(29-23)15-9-3-1-4-10-15/h1-14,23H,(H,28,36)(H,31,35)(H2,30,32,33,34)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302856 (CHEMBL584731 | N-((2S,3R)-4-((3R,6S)-3-(3-tert-but...) Show SMILES C[C@H]1CC[C@@](CN1)(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H39F2N3O2/c1-18-9-10-28(17-31-18,22-8-6-7-21(14-22)27(3,4)5)32-16-26(35)25(33-19(2)34)13-20-11-23(29)15-24(30)12-20/h6-8,11-12,14-15,18,25-26,31-32,35H,9-10,13,16-17H2,1-5H3,(H,33,34)/t18-,25-,26+,28-/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	49	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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302838 (CHEMBL572081 | N-((2S,3R)-4-(1-(3-(1H-pyrazol-1-yl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)-n1cccn1 |r| Show InChI InChI=1S/C27H32F2N4O2/c1-19(34)32-25(15-20-13-22(28)17-23(29)14-20)26(35)18-30-27(9-3-2-4-10-27)21-7-5-8-24(16-21)33-12-6-11-31-33/h5-8,11-14,16-17,25-26,30,35H,2-4,9-10,15,18H2,1H3,(H,32,34)/t25-,26+/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	59	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 purified from Escherichia coli				Bioorg Med Chem Lett 20: 6231-6 (2010) Article DOI: 10.1016/j.bmcl.2010.08.102 BindingDB Entry DOI: 10.7270/Q2NZ87V9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302838 (CHEMBL572081 | N-((2S,3R)-4-(1-(3-(1H-pyrazol-1-yl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCCCC1)c1cccc(c1)-n1cccn1 |r| Show InChI InChI=1S/C27H32F2N4O2/c1-19(34)32-25(15-20-13-22(28)17-23(29)14-20)26(35)18-30-27(9-3-2-4-10-27)21-7-5-8-24(16-21)33-12-6-11-31-33/h5-8,11-14,16-17,25-26,30,35H,2-4,9-10,15,18H2,1H3,(H,32,34)/t25-,26+/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	59	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)
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222665 (CHEMBL429463 | N-(3S)-1-azabicyclo[2.2.2]oct-3-yl-...) Show SMILES Clc1ccccc1C(=O)Nc1[nH]nc(C(=O)N[C@@H]2CN3CCC2CC3)c1Br |wD:17.17,TLB:16:17:21.20:23.24,(23.41,-26.81,;23.42,-28.35,;22.1,-29.12,;22.09,-30.67,;23.42,-31.44,;24.77,-30.67,;24.76,-29.11,;26.09,-28.34,;26.08,-26.8,;27.43,-29.1,;28.76,-28.33,;30.17,-28.95,;31.2,-27.8,;30.42,-26.47,;31.04,-25.06,;30.13,-23.81,;32.57,-24.89,;33.25,-23.3,;34.43,-22.5,;36.19,-22.44,;37.16,-23.98,;35.74,-24.35,;34.77,-23.27,;35.56,-21.41,;36.88,-20.64,;28.92,-26.8,;27.77,-25.77,)| Show InChI InChI=1S/C18H19BrClN5O2/c19-14-15(18(27)21-13-9-25-7-5-10(13)6-8-25)23-24-16(14)22-17(26)11-3-1-2-4-12(11)20/h1-4,10,13H,5-9H2,(H,21,27)(H2,22,23,24,26)/t13-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302839 (CHEMBL570556 | N-((2S,3R)-4-(4-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCOCC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C27H36F2N2O3/c1-18(32)31-24(14-19-12-22(28)16-23(29)13-19)25(33)17-30-27(8-10-34-11-9-27)21-7-5-6-20(15-21)26(2,3)4/h5-7,12-13,15-16,24-25,30,33H,8-11,14,17H2,1-4H3,(H,31,32)/t24-,25+/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	61	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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302839 (CHEMBL570556 | N-((2S,3R)-4-(4-(3-tert-butylphenyl...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CCOCC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C27H36F2N2O3/c1-18(32)31-24(14-19-12-22(28)16-23(29)13-19)25(33)17-30-27(8-10-34-11-9-27)21-7-5-6-20(15-21)26(2,3)4/h5-7,12-13,15-16,24-25,30,33H,8-11,14,17H2,1-4H3,(H,31,32)/t24-,25+/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	61	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 purified from Escherichia coli				Bioorg Med Chem Lett 20: 6231-6 (2010) Article DOI: 10.1016/j.bmcl.2010.08.102 BindingDB Entry DOI: 10.7270/Q2NZ87V9
					More data for this Ligand-Target Pair
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222659 (1-benzyl-4-bromo-5-(2-chlorobenzoylamino)-1H-pyraz...) Show SMILES Clc1ccccc1C(=O)Nc1c(Br)c(nn1Cc1ccccc1)C(=O)NCCC1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C30H30BrClN6O2/c31-26-27(30(40)34-17-10-21-13-18-37(19-14-21)23-11-15-33-16-12-23)36-38(20-22-6-2-1-3-7-22)28(26)35-29(39)24-8-4-5-9-25(24)32/h1-9,11-12,15-16,21H,10,13-14,17-20H2,(H,34,40)(H,35,39)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302870 (CHEMBL571433 | N-((2S,3R)-4-((3R,6S)-3-(3-tert-but...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CC[C@H](Nc2ccccn2)NC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C32H41F2N5O2/c1-21(40)38-27(16-22-14-25(33)18-26(34)15-22)28(41)19-37-32(24-9-7-8-23(17-24)31(2,3)4)12-11-30(36-20-32)39-29-10-5-6-13-35-29/h5-10,13-15,17-18,27-28,30,36-37,41H,11-12,16,19-20H2,1-4H3,(H,35,39)(H,38,40)/t27-,28+,30-,32-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	73	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))	BDBM50302856 (CHEMBL584731 | N-((2S,3R)-4-((3R,6S)-3-(3-tert-but...) Show SMILES C[C@H]1CC[C@@](CN1)(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H39F2N3O2/c1-18-9-10-28(17-31-18,22-8-6-7-21(14-22)27(3,4)5)32-16-26(35)25(33-19(2)34)13-20-11-23(29)15-24(30)12-20/h6-8,11-12,14-15,18,25-26,31-32,35H,9-10,13,16-17H2,1-5H3,(H,33,34)/t18-,25-,26+,28-/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	80	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
B1 bradykinin receptor (Homo sapiens (Human))	BDBM50222652 (4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-[(dim...) Show SMILES CC[C@@H](NC(=O)c1n[nH]c(NC(=O)c2ccccc2Cl)c1Br)C(=O)N(C)C Show InChI InChI=1S/C17H19BrClN5O3/c1-4-11(17(27)24(2)3)20-16(26)13-12(18)14(23-22-13)21-15(25)9-7-5-6-8-10(9)19/h5-8,11H,4H2,1-3H3,(H,20,26)(H2,21,22,23,25)/t11-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay				J Med Chem 50: 5161-7 (2007) Article DOI: 10.1021/jm051292n BindingDB Entry DOI: 10.7270/Q2G73DF9
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50302857 (CHEMBL569608 | N-((2S,3R)-4-((3R,6S)-3-(3-tert-but...) Show SMILES CS[C@H]1CC[C@@](CN1)(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C28H39F2N3O2S/c1-18(34)33-24(13-19-11-22(29)15-23(30)12-19)25(35)16-32-28(10-9-26(36-5)31-17-28)21-8-6-7-20(14-21)27(2,3)4/h6-8,11-12,14-15,24-26,31-32,35H,9-10,13,16-17H2,1-5H3,(H,33,34)/t24-,25+,26-,28-/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	84	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

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