BDBM50468035 CHEMBL4285940

SMILES: [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(n1)N1CCCC1

InChI Key: InChIKey=JVJQSMKMSLCKCB-SIBVEZHUSA-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 = 50468035   

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))	BDBM50468035 (CHEMBL4285940) Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(n1)N1CCCC1 |r| Show InChI InChI=1S/C26H25FN8OS/c1-33-23(36)19-13-35(25-30-12-20(27)22(31-25)34-7-2-3-8-34)15-26(19,32-24(33)29)21-10-18(14-37-21)17-6-4-5-16(9-17)11-28/h4-6,9-10,12,14,19H,2-3,7-8,13,15H2,1H3,(H2,29,32)/t19-,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3	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))	BDBM50468035 (CHEMBL4285940) Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(n1)N1CCCC1 |r| Show InChI InChI=1S/C26H25FN8OS/c1-33-23(36)19-13-35(25-30-12-20(27)22(31-25)34-7-2-3-8-34)15-26(19,32-24(33)29)21-10-18(14-37-21)17-6-4-5-16(9-17)11-28/h4-6,9-10,12,14,19H,2-3,7-8,13,15H2,1H3,(H2,29,32)/t19-,26-/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	>3.00E+4	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