BDBM50164510 CHEMBL3798544

SMILES: [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(OC)n1

InChI Key: InChIKey=ZPAVWCJTQRQRQL-VOJFVSQTSA-N

Data: 1 KI  2 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 3 hits for monomerid = 50164510   

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))	BDBM50164510 (CHEMBL3798544) Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(OC)n1 |r| Show InChI InChI=1S/C18H18FN7O2S/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	15	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 recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...				J Med Chem 59: 3231-48 (2016) BindingDB Entry DOI: 10.7270/Q2CR5W8V
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50164510 (CHEMBL3798544) Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(OC)n1 |r| Show InChI InChI=1S/C18H18FN7O2S/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...				J Med Chem 59: 3231-48 (2016) BindingDB Entry DOI: 10.7270/Q2CR5W8V
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50164510 (CHEMBL3798544) Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1ccc(s1)C#N)c1nc(C)c(F)c(OC)n1 |r| Show InChI InChI=1S/C18H18FN7O2S/c1-9-13(19)14(28-3)23-17(22-9)26-7-11-15(27)25(2)16(21)24-18(11,8-26)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,24)/t11-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by ...				J Med Chem 59: 3231-48 (2016) BindingDB Entry DOI: 10.7270/Q2CR5W8V
					More data for this Ligand-Target Pair