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   (389/389 = 100%)† (Homo sapiens (Human))	BDBM50359198 (CHEMBL1923160) Show SMILES CN1CC(N)=N[C@@](C)(C1=O)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |r,c:4| Show InChI InChI=1S/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Research Informatics& Integrative Genomics Curated by ChEMBL					Assay Description Inhibition of human BACE1-mediated amyloid beta 42 secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay				Bioorg Med Chem Lett 21: 7255-60 (2011) Article DOI: 10.1016/j.bmcl.2011.10.050 BindingDB Entry DOI: 10.7270/Q2JM2B14
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1   (389/389 = 100%)† (Homo sapiens (Human))	BDBM50359198 (CHEMBL1923160) Show SMILES CN1CC(N)=N[C@@](C)(C1=O)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |r,c:4| Show InChI InChI=1S/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Research Informatics& Integrative Genomics Curated by ChEMBL					Assay Description Inhibition of human BACE1-mediated amyloid beta TOT secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay				Bioorg Med Chem Lett 21: 7255-60 (2011) Article DOI: 10.1016/j.bmcl.2011.10.050 BindingDB Entry DOI: 10.7270/Q2JM2B14
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1   (389/389 = 100%)† (Homo sapiens (Human))	BDBM50359196 (CHEMBL1923158) Show SMILES CN1CC(N)=NC(C)(C1=O)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |c:4| Show InChI InChI=1S/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)	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	78	n/a	n/a	n/a	n/a	n/a	n/a
Research Informatics& Integrative Genomics Curated by ChEMBL					Assay Description Inhibition of human BACE1-mediated amyloid beta TOT secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay				Bioorg Med Chem Lett 21: 7255-60 (2011) Article DOI: 10.1016/j.bmcl.2011.10.050 BindingDB Entry DOI: 10.7270/Q2JM2B14
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1   (389/389 = 100%)† (Homo sapiens (Human))	BDBM50359196 (CHEMBL1923158) Show SMILES CN1CC(N)=NC(C)(C1=O)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |c:4| Show InChI InChI=1S/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)	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	98	n/a	n/a	n/a	n/a	n/a	n/a
Research Informatics& Integrative Genomics Curated by ChEMBL					Assay Description Inhibition of human BACE1-mediated amyloid beta 42 secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay				Bioorg Med Chem Lett 21: 7255-60 (2011) Article DOI: 10.1016/j.bmcl.2011.10.050 BindingDB Entry DOI: 10.7270/Q2JM2B14
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1   (389/389 = 100%)† (Homo sapiens (Human))	BDBM50359198 (CHEMBL1923160) Show SMILES CN1CC(N)=N[C@@](C)(C1=O)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |r,c:4| Show InChI InChI=1S/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	324	n/a	n/a	n/a	n/a	n/a	n/a
Research Informatics& Integrative Genomics Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 using fluorescent Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH peptide as substrate after 1 hr by spectr...				Bioorg Med Chem Lett 21: 7255-60 (2011) Article DOI: 10.1016/j.bmcl.2011.10.050 BindingDB Entry DOI: 10.7270/Q2JM2B14
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1   (389/389 = 100%)† (Homo sapiens (Human))	BDBM50359196 (CHEMBL1923158) Show SMILES CN1CC(N)=NC(C)(C1=O)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |c:4| Show InChI InChI=1S/C18H18ClN5O2/c1-18(17(26)24(2)10-15(20)23-18)11-4-3-5-13(8-11)22-16(25)14-7-6-12(19)9-21-14/h3-9H,10H2,1-2H3,(H2,20,23)(H,22,25)	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	447	n/a	n/a	n/a	n/a	n/a	n/a
Research Informatics& Integrative Genomics Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 using fluorescent Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH peptide as substrate after 1 hr by spectr...				Bioorg Med Chem Lett 21: 7255-60 (2011) Article DOI: 10.1016/j.bmcl.2011.10.050 BindingDB Entry DOI: 10.7270/Q2JM2B14
					More data for this Ligand-Target Pair				3D Structure (crystal)

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