BDBM50545174 CHEMBL4637181

SMILES: C[C@]1(CCC(F)(F)C(N)=N1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F

InChI Key: InChIKey=HMMWZIDNPYYZHM-KRWDZBQOSA-N

Data: 5 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 5 hits for monomerid = 50545174   

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))	BDBM50545174 (CHEMBL4637181) Show SMILES C[C@]1(CCC(F)(F)C(N)=N1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:8| Show InChI InChI=1S/C18H17F4N5O2/c1-17(4-5-18(21,22)16(23)27-17)11-6-10(2-3-12(11)20)26-15(28)13-7-25-14(8-24-13)29-9-19/h2-3,6-8H,4-5,9H2,1H3,(H2,23,27)(H,26,28)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50545174 (CHEMBL4637181) Show SMILES C[C@]1(CCC(F)(F)C(N)=N1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:8| Show InChI InChI=1S/C18H17F4N5O2/c1-17(4-5-18(21,22)16(23)27-17)11-6-10(2-3-12(11)20)26-15(28)13-7-25-14(8-24-13)29-9-19/h2-3,6-8H,4-5,9H2,1H3,(H2,23,27)(H,26,28)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) assessed as reduction in Abeta42 level by cell based assay				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50545174 (CHEMBL4637181) Show SMILES C[C@]1(CCC(F)(F)C(N)=N1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:8| Show InChI InChI=1S/C18H17F4N5O2/c1-17(4-5-18(21,22)16(23)27-17)11-6-10(2-3-12(11)20)26-15(28)13-7-25-14(8-24-13)29-9-19/h2-3,6-8H,4-5,9H2,1H3,(H2,23,27)(H,26,28)/t17-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of human ERG				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50545174 (CHEMBL4637181) Show SMILES C[C@]1(CCC(F)(F)C(N)=N1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:8| Show InChI InChI=1S/C18H17F4N5O2/c1-17(4-5-18(21,22)16(23)27-17)11-6-10(2-3-12(11)20)26-15(28)13-7-25-14(8-24-13)29-9-19/h2-3,6-8H,4-5,9H2,1H3,(H2,23,27)(H,26,28)/t17-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50545174 (CHEMBL4637181) Show SMILES C[C@]1(CCC(F)(F)C(N)=N1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:8| Show InChI InChI=1S/C18H17F4N5O2/c1-17(4-5-18(21,22)16(23)27-17)11-6-10(2-3-12(11)20)26-15(28)13-7-25-14(8-24-13)29-9-19/h2-3,6-8H,4-5,9H2,1H3,(H2,23,27)(H,26,28)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	126	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of BACE2 (unknown origin)				Bioorg Med Chem Lett 30: (2020)
					More data for this Ligand-Target Pair