BDBM50468040 CHEMBL4289763

SMILES: [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(C)n1

InChI Key: InChIKey=MGPRPDLGSONHLQ-SBUREZEXSA-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 = 50468040   

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))	BDBM50468040 (CHEMBL4289763) Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(C)n1 |r| Show InChI InChI=1S/C23H20FN7OS/c1-13-18(24)9-27-22(28-13)31-10-17-20(32)30(2)21(26)29-23(17,12-31)19-7-16(11-33-19)15-5-3-4-14(6-15)8-25/h3-7,9,11,17H,10,12H2,1-2H3,(H2,26,29)/t17-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	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))	BDBM50468040 (CHEMBL4289763) Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(C)n1 |r| Show InChI InChI=1S/C23H20FN7OS/c1-13-18(24)9-27-22(28-13)31-10-17-20(32)30(2)21(26)29-23(17,12-31)19-7-16(11-33-19)15-5-3-4-14(6-15)8-25/h3-7,9,11,17H,10,12H2,1-2H3,(H2,26,29)/t17-,23-/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	600	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