BDBM223326 US9315520, 13::US9605007, Example 13::US9744173, Example 13

SMILES: C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(F)cc2C)cs1

InChI Key: InChIKey=MKJNGYHYSXIWAW-FHGNATFXSA-N

Data: 8 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 8 hits for monomerid = 223326   

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 (BACE-I-432) (Homo sapiens (Human))	BDBM223326 (US9315520, 13 | US9605007, Example 13 | US9744173,...) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(F)cc2C)cs1 |r,c:7| Show InChI InChI=1S/C18H20FN5O2S2/c1-9-3-12(19)5-21-14(9)15(25)22-13-7-27-16(23-13)18-8-26-10(2)4-11(18)6-28-17(20)24-18/h3,5,7,10-11H,4,6,8H2,1-2H3,(H2,20,24)(H,22,25)/t10-,11-,18-/m0/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	90	n/a	n/a	n/a	n/a	4.5	37
Pfizer Inc. US Patent					Assay Description The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 c...				US Patent US9315520 (2016) BindingDB Entry DOI: 10.7270/Q20000Z5
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM223326 (US9315520, 13 | US9605007, Example 13 | US9744173,...) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(F)cc2C)cs1 |r,c:7| Show InChI InChI=1S/C18H20FN5O2S2/c1-9-3-12(19)5-21-14(9)15(25)22-13-7-27-16(23-13)18-8-26-10(2)4-11(18)6-28-17(20)24-18/h3,5,7,10-11H,4,6,8H2,1-2H3,(H2,20,24)(H,22,25)/t10-,11-,18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Di...				US Patent US9605007 (2017) BindingDB Entry DOI: 10.7270/Q2JQ133S
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM223326 (US9315520, 13 | US9605007, Example 13 | US9744173,...) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(F)cc2C)cs1 |r,c:7| Show InChI InChI=1S/C18H20FN5O2S2/c1-9-3-12(19)5-21-14(9)15(25)22-13-7-27-16(23-13)18-8-26-10(2)4-11(18)6-28-17(20)24-18/h3,5,7,10-11H,4,6,8H2,1-2H3,(H2,20,24)(H,22,25)/t10-,11-,18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. US Patent					Assay Description Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Di...				US Patent US9744173 (2017) BindingDB Entry DOI: 10.7270/Q2K076CZ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM223326 (US9315520, 13 | US9605007, Example 13 | US9744173,...) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(F)cc2C)cs1 |r,c:7| Show InChI InChI=1S/C18H20FN5O2S2/c1-9-3-12(19)5-21-14(9)15(25)22-13-7-27-16(23-13)18-8-26-10(2)4-11(18)6-28-17(20)24-18/h3,5,7,10-11H,4,6,8H2,1-2H3,(H2,20,24)(H,22,25)/t10-,11-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human BACE2 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay				J Med Chem 61: 4476-4504 (2018) Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM223326 (US9315520, 13 | US9605007, Example 13 | US9744173,...) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(F)cc2C)cs1 |r,c:7| Show InChI InChI=1S/C18H20FN5O2S2/c1-9-3-12(19)5-21-14(9)15(25)22-13-7-27-16(23-13)18-8-26-10(2)4-11(18)6-28-17(20)24-18/h3,5,7,10-11H,4,6,8H2,1-2H3,(H2,20,24)(H,22,25)/t10-,11-,18-/m0/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	3.48E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Cathepsin D (unknown origin) by fluorescence polarization assay				J Med Chem 61: 4476-4504 (2018) Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM223326 (US9315520, 13 | US9605007, Example 13 | US9744173,...) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(F)cc2C)cs1 |r,c:7| Show InChI InChI=1S/C18H20FN5O2S2/c1-9-3-12(19)5-21-14(9)15(25)22-13-7-27-16(23-13)18-8-26-10(2)4-11(18)6-28-17(20)24-18/h3,5,7,10-11H,4,6,8H2,1-2H3,(H2,20,24)(H,22,25)/t10-,11-,18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	178	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay				J Med Chem 61: 4476-4504 (2018) Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GSC2 (Saccharomyces cerevisiae)	BDBM223326 (US9315520, 13 | US9605007, Example 13 | US9744173,...) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(F)cc2C)cs1 |r,c:7| Show InChI InChI=1S/C18H20FN5O2S2/c1-9-3-12(19)5-21-14(9)15(25)22-13-7-27-16(23-13)18-8-26-10(2)4-11(18)6-28-17(20)24-18/h3,5,7,10-11H,4,6,8H2,1-2H3,(H2,20,24)(H,22,25)/t10-,11-,18-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.79E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in CHOK1 cells for 5 mins at -80 mV holding potential by patch clamp method				J Med Chem 61: 4476-4504 (2018) Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM223326 (US9315520, 13 | US9605007, Example 13 | US9744173,...) Show SMILES C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(F)cc2C)cs1 |r,c:7| Show InChI InChI=1S/C18H20FN5O2S2/c1-9-3-12(19)5-21-14(9)15(25)22-13-7-27-16(23-13)18-8-26-10(2)4-11(18)6-28-17(20)24-18/h3,5,7,10-11H,4,6,8H2,1-2H3,(H2,20,24)(H,22,25)/t10-,11-,18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for...				J Med Chem 61: 4476-4504 (2018) Article DOI: 10.1021/acs.jmedchem.8b00246 BindingDB Entry DOI: 10.7270/Q23J3GJ5
					More data for this Ligand-Target Pair