BDBM50398678 CHEMBL2178152

SMILES: CC#Cc1cncc(c1)-c1csc(c1)[C@]12CN(C[C@H]1C(=O)N(C)C(N)=N2)c1cccc(OC(C)C)c1

InChI Key: InChIKey=VYHWCJWNQFIBGN-CUBQBAPOSA-N

Data: 1 KI  1 IC50

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 2 hits for monomerid = 50398678   

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))	BDBM50398678 (CHEMBL2178152) Show SMILES CC#Cc1cncc(c1)-c1csc(c1)[C@]12CN(C[C@H]1C(=O)N(C)C(N)=N2)c1cccc(OC(C)C)c1 |r,c:27| Show InChI InChI=1S/C28H29N5O2S/c1-5-7-19-10-20(14-30-13-19)21-11-25(36-16-21)28-17-33(15-24(28)26(34)32(4)27(29)31-28)22-8-6-9-23(12-22)35-18(2)3/h6,8-14,16,18,24H,15,17H2,1-4H3,(H2,29,31)/t24-,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				J Med Chem 55: 9331-45 (2012) Article DOI: 10.1021/jm301039c BindingDB Entry DOI: 10.7270/Q2JH3NB7
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398678 (CHEMBL2178152) Show SMILES CC#Cc1cncc(c1)-c1csc(c1)[C@]12CN(C[C@H]1C(=O)N(C)C(N)=N2)c1cccc(OC(C)C)c1 |r,c:27| Show InChI InChI=1S/C28H29N5O2S/c1-5-7-19-10-20(14-30-13-19)21-11-25(36-16-21)28-17-33(15-24(28)26(34)32(4)27(29)31-28)22-8-6-9-23(12-22)35-18(2)3/h6,8-14,16,18,24H,15,17H2,1-4H3,(H2,29,31)/t24-,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in HEK293 cells				J Med Chem 55: 9331-45 (2012) Article DOI: 10.1021/jm301039c BindingDB Entry DOI: 10.7270/Q2JH3NB7
					More data for this Ligand-Target Pair