Identical Ligands in BindingDB

Found 6 hits Enzyme Inhibition Constant Data   

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
Beta-secretase 1   (414/414 = 100%)† (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	15	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of human BACE by cell based assay				Bioorg Med Chem Lett 19: 2654-60 (2009) Article DOI: 10.1016/j.bmcl.2009.03.144 BindingDB Entry DOI: 10.7270/Q2ZW1KZ7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1   (414/414 = 100%)† (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	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				J Med Chem 55: 9331-45 (2012) Article DOI: 10.1021/jm301039c BindingDB Entry DOI: 10.7270/Q2JH3NB7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1   (414/414 = 100%)† (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)
Beta-secretase 1   (414/414 = 100%)† (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	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of human BACE				Bioorg Med Chem Lett 19: 2654-60 (2009) Article DOI: 10.1016/j.bmcl.2009.03.144 BindingDB Entry DOI: 10.7270/Q2ZW1KZ7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1   (414/414 = 100%)† (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	31	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Binding affinity to BACE assessed as displacement of [3H]BMS-599240				Bioorg Med Chem Lett 19: 2654-60 (2009) Article DOI: 10.1016/j.bmcl.2009.03.144 BindingDB Entry DOI: 10.7270/Q2ZW1KZ7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1   (414/414 = 100%)† (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	80	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research and Development Curated by ChEMBL					Assay Description Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloidbeta 40 production				Bioorg Med Chem Lett 19: 2654-60 (2009) Article DOI: 10.1016/j.bmcl.2009.03.144 BindingDB Entry DOI: 10.7270/Q2ZW1KZ7
					More data for this Ligand-Target Pair				3D Structure (crystal)

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