Identical Ligands in BindingDB

Found 2 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   (388/388 = 100%)† (Homo sapiens (Human))	BDBM50300187 (CHEMBL573106 | N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PR...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C43H51F2N5O9S/c1-26(2)39(43(55)46-24-28-13-9-7-10-14-28)49-42(54)38(58-5)23-37(51)36(25-59-35-21-32(44)20-33(45)22-35)48-41(53)31-17-30(18-34(19-31)50(4)60(6,56)57)40(52)47-27(3)29-15-11-8-12-16-29/h7-22,26-27,36-39,51H,23-25H2,1-6H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t27-,36+,37+,38-,39+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	<1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assay				Bioorg Med Chem 18: 1711-23 (2010) Article DOI: 10.1016/j.bmc.2009.12.051 BindingDB Entry DOI: 10.7270/Q2JH3M8X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1   (388/388 = 100%)† (Homo sapiens (Human))	BDBM50300187 (CHEMBL573106 | N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PR...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C43H51F2N5O9S/c1-26(2)39(43(55)46-24-28-13-9-7-10-14-28)49-42(54)38(58-5)23-37(51)36(25-59-35-21-32(44)20-33(45)22-35)48-41(53)31-17-30(18-34(19-31)50(4)60(6,56)57)40(52)47-27(3)29-15-11-8-12-16-29/h7-22,26-27,36-39,51H,23-25H2,1-6H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t27-,36+,37+,38-,39+/m1/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	0.320	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay				Eur J Med Chem 45: 542-54 (2010) Article DOI: 10.1016/j.ejmech.2009.10.041 BindingDB Entry DOI: 10.7270/Q2VM4C9P
					More data for this Ligand-Target Pair				3D Structure (crystal)

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