BDBM50462004 CHEMBL4226007

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

InChI Key: InChIKey=XLLBJPJPZUZGIT-KRAREHRYSA-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 = 50462004   

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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50462004 (CHEMBL4226007) Show SMILES [H][C@@]1(OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F)[C@@H](C)F |r,c:4| Show InChI InChI=1S/C19H19F4N5O3/c1-9(21)15-16(23)19(2,28-18(24)31-15)11-5-10(3-4-12(11)22)27-17(29)13-6-26-14(7-25-13)30-8-20/h3-7,9,15-16H,8H2,1-2H3,(H2,24,28)(H,27,29)/t9-,15-,16+,19-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins in presence of NADPH by LC-MS/MS analysis				J Med Chem 61: 5525-5546 (2018) Article DOI: 10.1021/acs.jmedchem.8b00011 BindingDB Entry DOI: 10.7270/Q2SB48DD
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50462004 (CHEMBL4226007) Show SMILES [H][C@@]1(OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F)[C@@H](C)F |r,c:4| Show InChI InChI=1S/C19H19F4N5O3/c1-9(21)15-16(23)19(2,28-18(24)31-15)11-5-10(3-4-12(11)22)27-17(29)13-6-26-14(7-25-13)30-8-20/h3-7,9,15-16H,8H2,1-2H3,(H2,24,28)(H,27,29)/t9-,15-,16+,19-/m1/s1	PDB MMDB NCI pathway 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+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Cathepsin D (unknown origin)				J Med Chem 61: 5525-5546 (2018) Article DOI: 10.1021/acs.jmedchem.8b00011 BindingDB Entry DOI: 10.7270/Q2SB48DD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50462004 (CHEMBL4226007) Show SMILES [H][C@@]1(OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F)[C@@H](C)F |r,c:4| Show InChI InChI=1S/C19H19F4N5O3/c1-9(21)15-16(23)19(2,28-18(24)31-15)11-5-10(3-4-12(11)22)27-17(29)13-6-26-14(7-25-13)30-8-20/h3-7,9,15-16H,8H2,1-2H3,(H2,24,28)(H,27,29)/t9-,15-,16+,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs b...				J Med Chem 61: 5525-5546 (2018) Article DOI: 10.1021/acs.jmedchem.8b00011 BindingDB Entry DOI: 10.7270/Q2SB48DD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50462004 (CHEMBL4226007) Show SMILES [H][C@@]1(OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F)[C@@H](C)F |r,c:4| Show InChI InChI=1S/C19H19F4N5O3/c1-9(21)15-16(23)19(2,28-18(24)31-15)11-5-10(3-4-12(11)22)27-17(29)13-6-26-14(7-25-13)30-8-20/h3-7,9,15-16H,8H2,1-2H3,(H2,24,28)(H,27,29)/t9-,15-,16+,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21(DE3) using Biotin-epsilon-amino-n-capronic acid-SEVNLDA...				J Med Chem 61: 5525-5546 (2018) Article DOI: 10.1021/acs.jmedchem.8b00011 BindingDB Entry DOI: 10.7270/Q2SB48DD
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50462004 (CHEMBL4226007) Show SMILES [H][C@@]1(OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F)[C@@H](C)F |r,c:4| Show InChI InChI=1S/C19H19F4N5O3/c1-9(21)15-16(23)19(2,28-18(24)31-15)11-5-10(3-4-12(11)22)27-17(29)13-6-26-14(7-25-13)30-8-20/h3-7,9,15-16H,8H2,1-2H3,(H2,24,28)(H,27,29)/t9-,15-,16+,19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE2 (unknown origin)				J Med Chem 61: 5525-5546 (2018) Article DOI: 10.1021/acs.jmedchem.8b00011 BindingDB Entry DOI: 10.7270/Q2SB48DD
					More data for this Ligand-Target Pair