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SMILES: CN1C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F

InChI Key:

PDB links: 3 PDB IDs match this monomer.

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 = 50580216   

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))	BDBM50580216 (MK-8931 | SCH 900931 | SCH-900931 | SCH900931 | VE...) Show SMILES CN1C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:3| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H] JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillatio...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00359 BindingDB Entry DOI: 10.7270/Q2WW7NJB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50580216 (MK-8931 | SCH 900931 | SCH-900931 | SCH900931 | VE...) Show SMILES CN1C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:3| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2021.128463 BindingDB Entry DOI: 10.7270/Q2988C2N
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50580216 (MK-8931 | SCH 900931 | SCH-900931 | SCH900931 | VE...) Show SMILES CN1C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:3| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.0c00931 BindingDB Entry DOI: 10.7270/Q2CF9V25
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50580216 (MK-8931 | SCH 900931 | SCH-900931 | SCH900931 | VE...) Show SMILES CN1C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:3| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H] JNJ-962 from BACE2 (unknown origin) expressed in HEK293 cell membranes assessed as inhibition constant at pH 6.2 by scintillatio...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00359 BindingDB Entry DOI: 10.7270/Q2WW7NJB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50580216 (MK-8931 | SCH 900931 | SCH-900931 | SCH900931 | VE...) Show SMILES CN1C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:3| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2021.128463 BindingDB Entry DOI: 10.7270/Q2988C2N
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50580216 (MK-8931 | SCH 900931 | SCH-900931 | SCH900931 | VE...) Show SMILES CN1C(N)=N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:3| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2021.128463 BindingDB Entry DOI: 10.7270/Q2988C2N
					More data for this Ligand-Target Pair