BindingDB PrimarySearch

BDBM50398264 CHEMBL2177913

SMILES: NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F

InChI Key: InChIKey=MRXBCEQZNKUUIP-DEOSSOPVSA-N

Data: 2 KI 9 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50398264
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398264 (CHEMBL2177913) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human BACE1 (1 to 460 residues) preincubated for 10 mins followed by (Europium)CEVNLDAEFK(Qsy7) substrate addition measured after 6.5 h...				J Med Chem 61: 6421-6467 (2018) Article DOI: 10.1021/acs.jmedchem.8b00180 BindingDB Entry DOI: 10.7270/Q2DJ5J62
GlaxoSmithKline Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398264 (CHEMBL2177913) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
AstraZeneca Curated by ChEMBL					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398264 (CHEMBL2177913) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
AstraZeneca Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398264 (CHEMBL2177913) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
AstraZeneca Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398264 (CHEMBL2177913) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta release after 16 hrs by immunoassay				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
AstraZeneca Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50398264 (CHEMBL2177913) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	4.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by IonWorks assay				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
AstraZeneca Curated by ChEMBL					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398264 (CHEMBL2177913) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after ...				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
AstraZeneca Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (BACE1) (Mus musculus (Mouse))	BDBM50398264 (CHEMBL2177913) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary cortical neurons after overnight incubation by ELISA				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
AstraZeneca Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398264 (CHEMBL2177913) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 (1 to 473 residues) using CEVNLDAEFK as substrate preincubated for 10 mins followed by substrate addition measured after 6....				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
AstraZeneca Curated by ChEMBL					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398264 (CHEMBL2177913) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 (1 to 460 residues) using CEVNLDAEFK as substrate preincubated for 10 mins followed by substrate addition measu...				J Med Chem 61: 3491-3502 (2018) Article DOI: 10.1021/acs.jmedchem.7b01716 BindingDB Entry DOI: 10.7270/Q2TX3HVX
AstraZeneca Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50398264 (CHEMBL2177913) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	7.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHO cells by IonWorks assay				J Med Chem 55: 9346-61 (2012) Article DOI: 10.1021/jm3009025 BindingDB Entry DOI: 10.7270/Q2WW7JTP
AstraZeneca Curated by ChEMBL					More data for this Ligand-Target Pair