Compile Data Set for Download or QSAR

Found 549 hits with Last Name = 'pleiss' and Initial = 'm'   

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
Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM120943 (US8716296, 89) Show SMILES COc1ccc(F)cc1-c1cc(NC(=O)COc2ccc(Cl)cn2)ncn1 Show InChI InChI=1S/C18H14ClFN4O3/c1-26-15-4-3-12(20)6-13(15)14-7-16(23-10-22-14)24-17(25)9-27-18-5-2-11(19)8-21-18/h2-8,10H,9H2,1H3,(H,22,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.00500	n/a	n/a	n/a	n/a	7.5	n/a
Ingenium Pharmaceuticals GmbH US Patent					Assay Description All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...				US Patent US8716296 (2014) BindingDB Entry DOI: 10.7270/Q2PN949G
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM120941 (US8716296, 82) Show SMILES COc1ccc(F)cc1-c1cc(NC(=O)Cc2cccnc2)ncn1 Show InChI InChI=1S/C18H15FN4O2/c1-25-16-5-4-13(19)8-14(16)15-9-17(22-11-21-15)23-18(24)7-12-3-2-6-20-10-12/h2-6,8-11H,7H2,1H3,(H,21,22,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0150	n/a	n/a	n/a	n/a	7.5	n/a
Ingenium Pharmaceuticals GmbH US Patent					Assay Description All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...				US Patent US8716296 (2014) BindingDB Entry DOI: 10.7270/Q2PN949G
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM120934 (US8716296, 2) Show SMILES COc1ccc(F)cc1-c1cc(NC(=O)C2CCCNC2)ncn1 Show InChI InChI=1S/C17H19FN4O2/c1-24-15-5-4-12(18)7-13(15)14-8-16(21-10-20-14)22-17(23)11-3-2-6-19-9-11/h4-5,7-8,10-11,19H,2-3,6,9H2,1H3,(H,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0180	n/a	n/a	n/a	n/a	7.5	n/a
Ingenium Pharmaceuticals GmbH US Patent					Assay Description All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...				US Patent US8716296 (2014) BindingDB Entry DOI: 10.7270/Q2PN949G
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM120936 (US8716296, 5 | US8716296, 6) Show SMILES COc1ccccc1-c1cc(NC(=O)C2CCC(=O)NC2)ncn1 Show InChI InChI=1S/C17H18N4O3/c1-24-14-5-3-2-4-12(14)13-8-15(20-10-19-13)21-17(23)11-6-7-16(22)18-9-11/h2-5,8,10-11H,6-7,9H2,1H3,(H,18,22)(H,19,20,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0190	n/a	n/a	n/a	n/a	7.5	n/a
Ingenium Pharmaceuticals GmbH US Patent					Assay Description All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...				US Patent US8716296 (2014) BindingDB Entry DOI: 10.7270/Q2PN949G
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM120942 (US8716296, 83) Show SMILES COc1ccc(F)cc1-c1cc(NC(=O)Cc2ccncc2)ncn1 Show InChI InChI=1S/C18H15FN4O2/c1-25-16-3-2-13(19)9-14(16)15-10-17(22-11-21-15)23-18(24)8-12-4-6-20-7-5-12/h2-7,9-11H,8H2,1H3,(H,21,22,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0290	n/a	n/a	n/a	n/a	7.5	n/a
Ingenium Pharmaceuticals GmbH US Patent					Assay Description All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...				US Patent US8716296 (2014) BindingDB Entry DOI: 10.7270/Q2PN949G
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM120935 (US8716296, 3) Show SMILES COc1cccc(F)c1-c1cc(NC(=O)C2CCCNC2)ncn1 Show InChI InChI=1S/C17H19FN4O2/c1-24-14-6-2-5-12(18)16(14)13-8-15(21-10-20-13)22-17(23)11-4-3-7-19-9-11/h2,5-6,8,10-11,19H,3-4,7,9H2,1H3,(H,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0390	n/a	n/a	n/a	n/a	7.5	n/a
Ingenium Pharmaceuticals GmbH US Patent					Assay Description All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...				US Patent US8716296 (2014) BindingDB Entry DOI: 10.7270/Q2PN949G
					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
Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM120939 (US8716296, 52) Show SMILES COc1ccccc1-c1cc(NC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)ncn1 Show InChI InChI=1S/C20H20N4O4S/c1-13-8-9-14(10-16(13)24-29(3,26)27)20(25)23-19-11-17(21-12-22-19)15-6-4-5-7-18(15)28-2/h4-12,24H,1-3H3,(H,21,22,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.116	n/a	n/a	n/a	n/a	7.5	n/a
Ingenium Pharmaceuticals GmbH US Patent					Assay Description All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...				US Patent US8716296 (2014) BindingDB Entry DOI: 10.7270/Q2PN949G
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM120936 (US8716296, 5 | US8716296, 6) Show SMILES COc1ccccc1-c1cc(NC(=O)C2CCC(=O)NC2)ncn1 Show InChI InChI=1S/C17H18N4O3/c1-24-14-5-3-2-4-12(14)13-8-15(20-10-19-13)21-17(23)11-6-7-16(22)18-9-11/h2-5,8,10-11H,6-7,9H2,1H3,(H,18,22)(H,19,20,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.173	n/a	n/a	n/a	n/a	7.5	n/a
Ingenium Pharmaceuticals GmbH US Patent					Assay Description All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...				US Patent US8716296 (2014) BindingDB Entry DOI: 10.7270/Q2PN949G
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50482032 (ENT A) Show SMILES CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C16H20ClN3O2S/c1-3-12-9-15-14(10-18-19-15)16(4-2)20(12)23(21,22)13-7-5-11(17)6-8-13/h5-8,10,12,16H,3-4,9H2,1-2H3,(H,18,19)/t12-,16+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.480	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA				Bioorg Med Chem Lett 20: 2195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.02.039 BindingDB Entry DOI: 10.7270/Q2RN3BP7
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50482032 (ENT A) Show SMILES CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C16H20ClN3O2S/c1-3-12-9-15-14(10-18-19-15)16(4-2)20(12)23(21,22)13-7-5-11(17)6-8-13/h5-8,10,12,16H,3-4,9H2,1-2H3,(H,18,19)/t12-,16+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.480	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA				Bioorg Med Chem Lett 20: 2195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.02.039 BindingDB Entry DOI: 10.7270/Q2RN3BP7
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50482033 (CHEMBL1093761) Show SMILES CC(C)[C@H]1Cc2n[nH]cc2[C@@H](C(C)C)N1S(=O)(=O)c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C19H24F3N3O2S/c1-11(2)17-9-16-15(10-23-24-16)18(12(3)4)25(17)28(26,27)14-7-5-13(6-8-14)19(20,21)22/h5-8,10-12,17-18H,9H2,1-4H3,(H,23,24)/t17-,18-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.770	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA				Bioorg Med Chem Lett 20: 2195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.02.039 BindingDB Entry DOI: 10.7270/Q2RN3BP7
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50438363 (CHEMBL2408751) Show SMILES CCC[C@@]1(C)C[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c2cc(CC(C)(C)C)ccc2O1 |r| Show InChI InChI=1S/C30H42F2N2O3/c1-7-10-30(6)17-26(24-13-20(16-29(3,4)5)8-9-28(24)37-30)33-18-27(36)25(34-19(2)35)14-21-11-22(31)15-23(32)12-21/h8-9,11-13,15,25-27,33,36H,7,10,14,16-18H2,1-6H3,(H,34,35)/t25-,26-,27+,30-/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	1	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measu...				Bioorg Med Chem Lett 23: 4674-9 (2013) Article DOI: 10.1016/j.bmcl.2013.06.006 BindingDB Entry DOI: 10.7270/Q29W0GWT
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50482050 (CHEMBL1090408) Show SMILES CC[C@H]1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C14H16ClN3O2S/c1-2-12-7-14-10(8-16-17-14)9-18(12)21(19,20)13-5-3-11(15)4-6-13/h3-6,8,12H,2,7,9H2,1H3,(H,16,17)/t12-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia 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
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA				Bioorg Med Chem Lett 20: 2195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.02.039 BindingDB Entry DOI: 10.7270/Q2RN3BP7
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM120940 (US8716296, 53) Show SMILES COc1ccccc1-c1cc(NC(=O)c2cccc(NS(C)(=O)=O)c2)ncn1 Show InChI InChI=1S/C19H18N4O4S/c1-27-17-9-4-3-8-15(17)16-11-18(21-12-20-16)22-19(24)13-6-5-7-14(10-13)23-28(2,25)26/h3-12,23H,1-2H3,(H,20,21,22,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.08	n/a	n/a	n/a	n/a	7.5	n/a
Ingenium Pharmaceuticals GmbH US Patent					Assay Description All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...				US Patent US8716296 (2014) BindingDB Entry DOI: 10.7270/Q2PN949G
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 9 (Homo sapiens (Human))	BDBM120938 (US8716296, 51) Show SMILES COc1ccccc1-c1cc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)ncn1 Show InChI InChI=1S/C19H18N4O4S/c1-27-17-6-4-3-5-15(17)16-11-18(21-12-20-16)22-19(24)13-7-9-14(10-8-13)23-28(2,25)26/h3-12,23H,1-2H3,(H,20,21,22,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.25	n/a	n/a	n/a	n/a	7.5	n/a
Ingenium Pharmaceuticals GmbH US Patent					Assay Description All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50 μl reaction volume. The reaction mixt...				US Patent US8716296 (2014) BindingDB Entry DOI: 10.7270/Q2PN949G
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50437671 (CHEMBL2408057) Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C31H37FN6O5/c1-4-36(5-2)30-33-20-26(38(6-3)28(39)22-11-13-23(32)14-12-22)27(35-30)34-25(29(40)41)19-21-9-15-24(16-10-21)43-31(42)37-17-7-8-18-37/h9-16,20,25H,4-8,17-19H2,1-3H3,(H,40,41)(H,33,34,35)/t25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50437674 (CHEMBL2408066) Show SMILES CCN(CC)c1ncc(N(CC)C(=O)N2CCOCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C29H41N7O6/c1-4-33(5-2)27-30-20-24(36(6-3)28(39)34-15-17-41-18-16-34)25(32-27)31-23(26(37)38)19-21-9-11-22(12-10-21)42-29(40)35-13-7-8-14-35/h9-12,20,23H,4-8,13-19H2,1-3H3,(H,37,38)(H,30,31,32)/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50437660 (CHEMBL2408058) Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2cccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C29H36N6O5S/c1-4-33(5-2)28-30-19-23(35(6-3)26(36)24-10-9-17-41-24)25(32-28)31-22(27(37)38)18-20-11-13-21(14-12-20)40-29(39)34-15-7-8-16-34/h9-14,17,19,22H,4-8,15-16,18H2,1-3H3,(H,37,38)(H,30,31,32)/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					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
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50437663 (CHEMBL2408059) Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2ccsc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C29H36N6O5S/c1-4-33(5-2)28-30-18-24(35(6-3)26(36)21-13-16-41-19-21)25(32-28)31-23(27(37)38)17-20-9-11-22(12-10-20)40-29(39)34-14-7-8-15-34/h9-13,16,18-19,23H,4-8,14-15,17H2,1-3H3,(H,37,38)(H,30,31,32)/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50438362 (CHEMBL2408752) Show SMILES CCC[C@]1(C)C[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c2cc(CC(C)(C)C)ccc2O1 |r| Show InChI InChI=1S/C30H42F2N2O3/c1-7-10-30(6)17-26(24-13-20(16-29(3,4)5)8-9-28(24)37-30)33-18-27(36)25(34-19(2)35)14-21-11-22(31)15-23(32)12-21/h8-9,11-13,15,25-27,33,36H,7,10,14,16-18H2,1-6H3,(H,34,35)/t25-,26-,27+,30+/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	2	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measu...				Bioorg Med Chem Lett 23: 4674-9 (2013) Article DOI: 10.1016/j.bmcl.2013.06.006 BindingDB Entry DOI: 10.7270/Q29W0GWT
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50437669 (CHEMBL2408056) Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2cccc(F)c2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C31H37FN6O5/c1-4-36(5-2)30-33-20-26(38(6-3)28(39)22-10-9-11-23(32)19-22)27(35-30)34-25(29(40)41)18-21-12-14-24(15-13-21)43-31(42)37-16-7-8-17-37/h9-15,19-20,25H,4-8,16-18H2,1-3H3,(H,40,41)(H,33,34,35)/t25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50437666 (CHEMBL2408055) Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2ccccc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C31H37FN6O5/c1-4-36(5-2)30-33-20-26(38(6-3)28(39)23-11-7-8-12-24(23)32)27(35-30)34-25(29(40)41)19-21-13-15-22(16-14-21)43-31(42)37-17-9-10-18-37/h7-8,11-16,20,25H,4-6,9-10,17-19H2,1-3H3,(H,40,41)(H,33,34,35)/t25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50437662 (CHEMBL2408061) Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2nccs2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C28H35N7O5S/c1-4-33(5-2)27-30-18-22(35(6-3)25(36)24-29-13-16-41-24)23(32-27)31-21(26(37)38)17-19-9-11-20(12-10-19)40-28(39)34-14-7-8-15-34/h9-13,16,18,21H,4-8,14-15,17H2,1-3H3,(H,37,38)(H,30,31,32)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					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
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50437674 (CHEMBL2408066) Show SMILES CCN(CC)c1ncc(N(CC)C(=O)N2CCOCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C29H41N7O6/c1-4-33(5-2)27-30-20-24(36(6-3)28(39)34-15-17-41-18-16-34)25(32-27)31-23(26(37)38)19-21-9-11-22(12-10-21)42-29(40)35-13-7-8-14-35/h9-12,20,23H,4-8,13-19H2,1-3H3,(H,37,38)(H,30,31,32)/t23-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50437668 (CHEMBL2407099) Show SMILES CCN(CC)c1ncc(N(CC)C(C)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C26H36N6O5/c1-5-30(6-2)25-27-17-22(32(7-3)18(4)33)23(29-25)28-21(24(34)35)16-19-10-12-20(13-11-19)37-26(36)31-14-8-9-15-31/h10-13,17,21H,5-9,14-16H2,1-4H3,(H,34,35)(H,27,28,29)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					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
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50437665 (CHEMBL2408065) Show SMILES CCN(CC)c1ncc(N(CC)C(=O)N2CCCCC2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C30H43N7O5/c1-4-34(5-2)28-31-21-25(37(6-3)29(40)35-16-8-7-9-17-35)26(33-28)32-24(27(38)39)20-22-12-14-23(15-13-22)42-30(41)36-18-10-11-19-36/h12-15,21,24H,4-11,16-20H2,1-3H3,(H,38,39)(H,31,32,33)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia 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 alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50437673 (CHEMBL2407892) Show SMILES CCN(CC)c1ncc(N(CC)C(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C26H33F3N6O5/c1-4-33(5-2)24-30-16-20(35(6-3)23(38)26(27,28)29)21(32-24)31-19(22(36)37)15-17-9-11-18(12-10-17)40-25(39)34-13-7-8-14-34/h9-12,16,19H,4-8,13-15H2,1-3H3,(H,36,37)(H,30,31,32)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50482052 (CHEMBL1093400) Show SMILES Clc1ccc(cc1)C1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C18H15Cl2N3O2S/c19-14-3-1-12(2-4-14)18-9-17-13(10-21-22-17)11-23(18)26(24,25)16-7-5-15(20)6-8-16/h1-8,10,18H,9,11H2,(H,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA				Bioorg Med Chem Lett 20: 2195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.02.039 BindingDB Entry DOI: 10.7270/Q2RN3BP7
					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
Presenilin-1 (Homo sapiens (Human))	BDBM50482051 (CHEMBL1088999) Show SMILES CC[C@H]1Cc2n[nH]cc2[C@H](N1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C20H19Cl2N3O2S/c1-2-16-11-19-18(12-23-24-19)20(13-3-5-14(21)6-4-13)25(16)28(26,27)17-9-7-15(22)8-10-17/h3-10,12,16,20H,2,11H2,1H3,(H,23,24)/t16-,20+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA				Bioorg Med Chem Lett 20: 2195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.02.039 BindingDB Entry DOI: 10.7270/Q2RN3BP7
					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
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50437675 (CHEMBL2408062) Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2ccccn2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C30H37N7O5/c1-4-35(5-2)29-32-20-25(37(6-3)27(38)23-11-7-8-16-31-23)26(34-29)33-24(28(39)40)19-21-12-14-22(15-13-21)42-30(41)36-17-9-10-18-36/h7-8,11-16,20,24H,4-6,9-10,17-19H2,1-3H3,(H,39,40)(H,32,33,34)/t24-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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 alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50437672 (CHEMBL2408060) Show SMILES CCN(CC)c1ncc(N(CC)C(=O)c2ccoc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C29H36N6O6/c1-4-33(5-2)28-30-18-24(35(6-3)26(36)21-13-16-40-19-21)25(32-28)31-23(27(37)38)17-20-9-11-22(12-10-20)41-29(39)34-14-7-8-15-34/h9-13,16,18-19,23H,4-8,14-15,17H2,1-3H3,(H,37,38)(H,30,31,32)/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50338194 ((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(2-(ethy...) Show SMILES CCCN(CC)c1ncc(c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(O)=O)n1)-c1ccccc1C |r| Show InChI InChI=1S/C28H35N5O4/c1-6-16-33(7-2)27-29-18-23(22-11-9-8-10-19(22)3)25(31-27)30-24(26(34)35)17-20-12-14-21(15-13-20)37-28(36)32(4)5/h8-15,18,24H,6-7,16-17H2,1-5H3,(H,34,35)(H,29,30,31)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis				Bioorg Med Chem Lett 21: 1741-3 (2011) Article DOI: 10.1016/j.bmcl.2011.01.075 BindingDB Entry DOI: 10.7270/Q2N58NM6
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50338182 ((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(3-me...) Show SMILES CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2sccc2C)C(O)=O)cc1 |r| Show InChI InChI=1S/C21H22N4O4S/c1-13-8-9-30-18(13)16-11-22-12-23-19(16)24-17(20(26)27)10-14-4-6-15(7-5-14)29-21(28)25(2)3/h4-9,11-12,17H,10H2,1-3H3,(H,26,27)(H,22,23,24)/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia 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
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis				Bioorg Med Chem Lett 21: 1741-3 (2011) Article DOI: 10.1016/j.bmcl.2011.01.075 BindingDB Entry DOI: 10.7270/Q2N58NM6
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50438361 (CHEMBL2408753) Show SMILES COC[C@@]1(C)C[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c2cc(CC(C)(C)C)ccc2O1 |r| Show InChI InChI=1S/C29H40F2N2O4/c1-18(34)33-24(12-20-9-21(30)13-22(31)10-20)26(35)16-32-25-15-29(5,17-36-6)37-27-8-7-19(11-23(25)27)14-28(2,3)4/h7-11,13,24-26,32,35H,12,14-17H2,1-6H3,(H,33,34)/t24-,25-,26+,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	5	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measu...				Bioorg Med Chem Lett 23: 4674-9 (2013) Article DOI: 10.1016/j.bmcl.2013.06.006 BindingDB Entry DOI: 10.7270/Q29W0GWT
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50482032 (ENT A) Show SMILES CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C16H20ClN3O2S/c1-3-12-9-15-14(10-18-19-15)16(4-2)20(12)23(21,22)13-7-5-11(17)6-8-13/h5-8,10,12,16H,3-4,9H2,1-2H3,(H,18,19)/t12-,16+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA				Bioorg Med Chem Lett 20: 2195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.02.039 BindingDB Entry DOI: 10.7270/Q2RN3BP7
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50482032 (ENT A) Show SMILES CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C16H20ClN3O2S/c1-3-12-9-15-14(10-18-19-15)16(4-2)20(12)23(21,22)13-7-5-11(17)6-8-13/h5-8,10,12,16H,3-4,9H2,1-2H3,(H,18,19)/t12-,16+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA				Bioorg Med Chem Lett 20: 2195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.02.039 BindingDB Entry DOI: 10.7270/Q2RN3BP7
					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
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50338192 ((2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(2-(ethy...) Show SMILES CCN(C)c1ncc(c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(O)=O)n1)-c1ccccc1C |r| Show InChI InChI=1S/C26H31N5O4/c1-6-31(5)25-27-16-21(20-10-8-7-9-17(20)2)23(29-25)28-22(24(32)33)15-18-11-13-19(14-12-18)35-26(34)30(3)4/h7-14,16,22H,6,15H2,1-5H3,(H,32,33)(H,27,28,29)/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis				Bioorg Med Chem Lett 21: 1741-3 (2011) Article DOI: 10.1016/j.bmcl.2011.01.075 BindingDB Entry DOI: 10.7270/Q2N58NM6
					More data for this Ligand-Target Pair
Presenilin-1 (Homo sapiens (Human))	BDBM50482034 (CHEMBL1093401) Show SMILES Fc1ccc(cc1)C1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C18H15ClFN3O2S/c19-14-3-7-16(8-4-14)26(24,25)23-11-13-10-21-22-17(13)9-18(23)12-1-5-15(20)6-2-12/h1-8,10,18H,9,11H2,(H,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA				Bioorg Med Chem Lett 20: 2195-9 (2010) Article DOI: 10.1016/j.bmcl.2010.02.039 BindingDB Entry DOI: 10.7270/Q2RN3BP7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50437664 (CHEMBL2408063) Show SMILES CCN(CC)c1ncc(N(CC)C(=O)N(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(O)=O)n1 |r| Show InChI InChI=1S/C27H39N7O5/c1-6-32(7-2)25-28-18-22(34(8-3)26(37)31(4)5)23(30-25)29-21(24(35)36)17-19-11-13-20(14-12-19)39-27(38)33-15-9-10-16-33/h11-14,18,21H,6-10,15-17H2,1-5H3,(H,35,36)(H,28,29,30)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin				Bioorg Med Chem Lett 23: 4370-3 (2013) Article DOI: 10.1016/j.bmcl.2013.05.076 BindingDB Entry DOI: 10.7270/Q22J6D91
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50338193 ((2S)-2-(2-(diethylamino)-5-ortho-tolylpyrimidin-4-...) Show SMILES CCN(CC)c1ncc(c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(O)=O)n1)-c1ccccc1C |r| Show InChI InChI=1S/C27H33N5O4/c1-6-32(7-2)26-28-17-22(21-11-9-8-10-18(21)3)24(30-26)29-23(25(33)34)16-19-12-14-20(15-13-19)36-27(35)31(4)5/h8-15,17,23H,6-7,16H2,1-5H3,(H,33,34)(H,28,29,30)/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of integrin alpha4beta1-mediated Jurkat cell adhesion to VCAM-1 by FACS analysis				Bioorg Med Chem Lett 21: 1741-3 (2011) Article DOI: 10.1016/j.bmcl.2011.01.075 BindingDB Entry DOI: 10.7270/Q2N58NM6
					More data for this Ligand-Target Pair

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