BDBM116257 US10035794, Example 34::US10683287, Example 34::US8637508, 34

SMILES: C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F

InChI Key: InChIKey=PSBBWFNMHDUTRH-DLBZAZTESA-N

Data: 10 IC50

PDB links: 1 PDB ID matches 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 10 hits for monomerid = 116257   

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))	BDBM116257 (US10035794, Example 34 | US10683287, Example 34 | ...) Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F |r,c:7| Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	4.5	25
Novartis AG US Patent					Assay Description Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...				US Patent US8637508 (2014) BindingDB Entry DOI: 10.7270/Q2JD4VFD
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM116257 (US10035794, Example 34 | US10683287, Example 34 | ...) Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F |r,c:7| Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	30	n/a	n/a	n/a	n/a	4.5	25
Novartis AG US Patent					Assay Description Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...				US Patent US8637508 (2014) BindingDB Entry DOI: 10.7270/Q2JD4VFD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116257 (US10035794, Example 34 | US10683287, Example 34 | ...) Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F |r,c:7| Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	4.5	25
Novartis AG US Patent					Assay Description Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...				US Patent US10035794 (2018) BindingDB Entry DOI: 10.7270/Q2RB76M3
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM116257 (US10035794, Example 34 | US10683287, Example 34 | ...) Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F |r,c:7| Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	30	n/a	n/a	n/a	n/a	4.5	25
Novartis AG US Patent					Assay Description Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...				US Patent US10035794 (2018) BindingDB Entry DOI: 10.7270/Q2RB76M3
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116257 (US10035794, Example 34 | US10683287, Example 34 | ...) Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F |r,c:7| Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of human BACE1 by FRET assay				Bioorg Med Chem Lett 29: 761-777 (2019) Article DOI: 10.1016/j.bmcl.2018.12.049
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116257 (US10035794, Example 34 | US10683287, Example 34 | ...) Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F |r,c:7| Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Novartis AG US Patent					Assay Description Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...				US Patent US10683287 (2020)
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM116257 (US10035794, Example 34 | US10683287, Example 34 | ...) Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F |r,c:7| Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Novartis AG US Patent					Assay Description Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...				US Patent US10683287 (2020)
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM116257 (US10035794, Example 34 | US10683287, Example 34 | ...) Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F |r,c:7| Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of human BACE2 by FRET assay				Bioorg Med Chem Lett 29: 761-777 (2019) Article DOI: 10.1016/j.bmcl.2018.12.049
					More data for this Ligand-Target Pair
Beta-secretase 1 (Cricetulus griseus)	BDBM116257 (US10035794, Example 34 | US10683287, Example 34 | ...) Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F |r,c:7| Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of BACE1 in CHO cells expressing human APP assessed as reduction in amyloidbeta (1 to 40 residues) level incubated for 24 hrs by immunoass...				Bioorg Med Chem Lett 29: 761-777 (2019) Article DOI: 10.1016/j.bmcl.2018.12.049
					More data for this Ligand-Target Pair
IDH1 R132H (Homo sapiens (Human))	BDBM116257 (US10035794, Example 34 | US10683287, Example 34 | ...) Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F |r,c:7| Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1	PDB GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis AG US Patent					Assay Description Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...				US Patent US10035794 (2018) BindingDB Entry DOI: 10.7270/Q2RB76M3
					More data for this Ligand-Target Pair