BDBM50398687 CHEMBL2178714

SMILES: CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ccc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N

InChI Key: InChIKey=CHTLTXJCMNCJSN-MBSDFSHPSA-N

Data: 2 KI  4 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 6 hits for monomerid = 50398687   

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))	BDBM50398687 (CHEMBL2178714) Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ccc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3| Show InChI InChI=1S/C23H19FN6OS/c1-29-21(31)18-11-30(20-6-5-17(24)10-27-20)13-23(18,28-22(29)26)19-8-16(12-32-19)15-4-2-3-14(7-15)9-25/h2-8,10,12,18H,11,13H2,1H3,(H2,26,28)/t18-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398687 (CHEMBL2178714) Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ccc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3| Show InChI InChI=1S/C23H19FN6OS/c1-29-21(31)18-11-30(20-6-5-17(24)10-27-20)13-23(18,28-22(29)26)19-8-16(12-32-19)15-4-2-3-14(7-15)9-25/h2-8,10,12,18H,11,13H2,1H3,(H2,26,28)/t18-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50398687 (CHEMBL2178714) Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ccc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3| Show InChI InChI=1S/C23H19FN6OS/c1-29-21(31)18-11-30(20-6-5-17(24)10-27-20)13-23(18,28-22(29)26)19-8-16(12-32-19)15-4-2-3-14(7-15)9-25/h2-8,10,12,18H,11,13H2,1H3,(H2,26,28)/t18-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.40E+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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50398687 (CHEMBL2178714) Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ccc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3| Show InChI InChI=1S/C23H19FN6OS/c1-29-21(31)18-11-30(20-6-5-17(24)10-27-20)13-23(18,28-22(29)26)19-8-16(12-32-19)15-4-2-3-14(7-15)9-25/h2-8,10,12,18H,11,13H2,1H3,(H2,26,28)/t18-,23-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP2D6				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))	BDBM50398687 (CHEMBL2178714) Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ccc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3| Show InChI InChI=1S/C23H19FN6OS/c1-29-21(31)18-11-30(20-6-5-17(24)10-27-20)13-23(18,28-22(29)26)19-8-16(12-32-19)15-4-2-3-14(7-15)9-25/h2-8,10,12,18H,11,13H2,1H3,(H2,26,28)/t18-,23-/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	22	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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50398687 (CHEMBL2178714) Show SMILES CN1C(N)=N[C@]2(CN(C[C@H]2C1=O)c1ccc(F)cn1)c1cc(cs1)-c1cccc(c1)C#N |r,c:3| Show InChI InChI=1S/C23H19FN6OS/c1-29-21(31)18-11-30(20-6-5-17(24)10-27-20)13-23(18,28-22(29)26)19-8-16(12-32-19)15-4-2-3-14(7-15)9-25/h2-8,10,12,18H,11,13H2,1H3,(H2,26,28)/t18-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP3A4				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