Identical Ligands in BindingDB

Found 3 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   (388/392 = 99%)† (Homo sapiens (Human))	BDBM50322877 (CHEMBL1210329 | N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLA...) Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)N(c1ccccc1)S(C)(=O)=O)C(=O)NC1CCCCC1 |r| Show InChI InChI=1S/C33H42N4O5S/c1-24(32(39)35-27-16-8-4-9-17-27)34-23-31(38)30(21-25-13-6-3-7-14-25)36-33(40)26-15-12-20-29(22-26)37(43(2,41)42)28-18-10-5-11-19-28/h3,5-7,10-15,18-20,22,24,27,30-31,34,38H,4,8-9,16-17,21,23H2,1-2H3,(H,35,39)(H,36,40)/t24-,30-,31+/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	15	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline R&D Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 20: 4639-44 (2010) Article DOI: 10.1016/j.bmcl.2010.05.111 BindingDB Entry DOI: 10.7270/Q2RB75K7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1   (388/392 = 99%)† (Homo sapiens (Human))	BDBM50322877 (CHEMBL1210329 | N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLA...) Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)N(c1ccccc1)S(C)(=O)=O)C(=O)NC1CCCCC1 |r| Show InChI InChI=1S/C33H42N4O5S/c1-24(32(39)35-27-16-8-4-9-17-27)34-23-31(38)30(21-25-13-6-3-7-14-25)36-33(40)26-15-12-20-29(22-26)37(43(2,41)42)28-18-10-5-11-19-28/h3,5-7,10-15,18-20,22,24,27,30-31,34,38H,4,8-9,16-17,21,23H2,1-2H3,(H,35,39)(H,36,40)/t24-,30-,31+/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	510	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline R&D Curated by ChEMBL					Assay Description Inhibition of BACE1 assessed as inhibition of amyloid beta-42 production by cell based assay				Bioorg Med Chem Lett 20: 4639-44 (2010) Article DOI: 10.1016/j.bmcl.2010.05.111 BindingDB Entry DOI: 10.7270/Q2RB75K7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1   (388/392 = 99%)† (Homo sapiens (Human))	BDBM50322877 (CHEMBL1210329 | N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLA...) Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)N(c1ccccc1)S(C)(=O)=O)C(=O)NC1CCCCC1 |r| Show InChI InChI=1S/C33H42N4O5S/c1-24(32(39)35-27-16-8-4-9-17-27)34-23-31(38)30(21-25-13-6-3-7-14-25)36-33(40)26-15-12-20-29(22-26)37(43(2,41)42)28-18-10-5-11-19-28/h3,5-7,10-15,18-20,22,24,27,30-31,34,38H,4,8-9,16-17,21,23H2,1-2H3,(H,35,39)(H,36,40)/t24-,30-,31+/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	570	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline R&D Curated by ChEMBL					Assay Description Inhibition of BACE1 assessed as inhibition of amyloid beta-40 production by cell based assay				Bioorg Med Chem Lett 20: 4639-44 (2010) Article DOI: 10.1016/j.bmcl.2010.05.111 BindingDB Entry DOI: 10.7270/Q2RB75K7
					More data for this Ligand-Target Pair				3D Structure (crystal)

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