BDBM50468049 CHEMBL4291347

SMILES: [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cc(F)cc(F)c1)c1ncc(F)cn1

InChI Key: InChIKey=WTRKMRFHRMFCOI-KKSFZXQISA-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 = 50468049   

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))	BDBM50468049 (CHEMBL4291347) Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cc(F)cc(F)c1)c1ncc(F)cn1 |r| Show InChI InChI=1S/C21H17F3N6OS/c1-29-18(31)16-8-30(20-26-6-15(24)7-27-20)10-21(16,28-19(29)25)17-4-12(9-32-17)11-2-13(22)5-14(23)3-11/h2-7,9,16H,8,10H2,1H3,(H2,25,28)/t16-,21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 expressed in HEK293 cells				J Med Chem 61: 10700-10708 (2018) Article DOI: 10.1021/acs.jmedchem.8b01326 BindingDB Entry DOI: 10.7270/Q2VX0K6D
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50468049 (CHEMBL4291347) Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cc(F)cc(F)c1)c1ncc(F)cn1 |r| Show InChI InChI=1S/C21H17F3N6OS/c1-29-18(31)16-8-30(20-26-6-15(24)7-27-20)10-21(16,28-19(29)25)17-4-12(9-32-17)11-2-13(22)5-14(23)3-11/h2-7,9,16H,8,10H2,1H3,(H2,25,28)/t16-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate/NADPH addition measured...				J Med Chem 61: 10700-10708 (2018) Article DOI: 10.1021/acs.jmedchem.8b01326 BindingDB Entry DOI: 10.7270/Q2VX0K6D
					More data for this Ligand-Target Pair