BDBM50398767 CHEMBL2180037

SMILES: CC#Cc1cncc(c1)-c1cccc(c1)C1(N=C(C)C(N)=N1)C1CC1

InChI Key: InChIKey=TWHSRVVFCICXII-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50398767   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398767 (CHEMBL2180037) Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)C1(N=C(C)C(N)=N1)C1CC1 Show InChI InChI=1S/C21H20N4/c1-3-5-15-10-17(13-23-12-15)16-6-4-7-19(11-16)21(18-8-9-18)24-14(2)20(22)25-21/h4,6-7,10-13,18H,8-9H2,1-2H3,(H2,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of BACE1-mediated sAPPbeta release in human SH-SY5Y cells after 16 hrs by ELISA				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair				3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50398767 (CHEMBL2180037) Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)C1(N=C(C)C(N)=N1)C1CC1 Show InChI InChI=1S/C21H20N4/c1-3-5-15-10-17(13-23-12-15)16-6-4-7-19(11-16)21(18-8-9-18)24-14(2)20(22)25-21/h4,6-7,10-13,18H,8-9H2,1-2H3,(H2,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.44E+4	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: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50398767 (CHEMBL2180037) Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)C1(N=C(C)C(N)=N1)C1CC1 Show InChI InChI=1S/C21H20N4/c1-3-5-15-10-17(13-23-12-15)16-6-4-7-19(11-16)21(18-8-9-18)24-14(2)20(22)25-21/h4,6-7,10-13,18H,8-9H2,1-2H3,(H2,22,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE2 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by T...				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398767 (CHEMBL2180037) Show SMILES CC#Cc1cncc(c1)-c1cccc(c1)C1(N=C(C)C(N)=N1)C1CC1 Show InChI InChI=1S/C21H20N4/c1-3-5-15-10-17(13-23-12-15)16-6-4-7-19(11-16)21(18-8-9-18)24-14(2)20(22)25-21/h4,6-7,10-13,18H,8-9H2,1-2H3,(H2,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	79	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BACE1 using (europium)CEVNLDAEFK(Qsy7) as substrate incubated for 10 mins prior to substrate addition measured after 15 mins by T...				J Med Chem 55: 9297-311 (2012) Article DOI: 10.1021/jm300991n BindingDB Entry DOI: 10.7270/Q2HH6M79
					More data for this Ligand-Target Pair				3D Structure (crystal)