BDBM136848 US10231967, Example 85::US8865911, 85::US9918985, Example 85

SMILES: CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cc(cc(c2)C(F)(F)F)C#N)CC1

InChI Key: InChIKey=PYCHQFOZUGUMBW-TUSQITKMSA-N

Data: 4 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 4 hits for monomerid = 136848   

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))	BDBM136848 (US10231967, Example 85 | US8865911, 85 | US9918985...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cc(cc(c2)C(F)(F)F)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.55,-4.03,;7.78,-2.69,;6.24,-2.69,;5.47,-1.36,;3.93,-1.36,;3.16,-2.69,;2.25,-3.94,;.79,-3.47,;-.55,-4.23,;-1.88,-3.47,;-1.88,-1.93,;-.55,-1.15,;.79,-1.93,;2.25,-1.45,;1.01,-.54,;1.48,.92,;.71,2.25,;3.02,.92,;3.79,2.25,;3.5,-.54,;-3.21,-1.15,;-3.21,.38,;-4.55,1.15,;-5.88,.38,;-5.88,-1.15,;-4.55,-1.93,;-7.21,-1.93,;-8.55,-1.15,;-7.21,-3.46,;-8.55,-2.69,;-4.55,2.69,;-4.55,4.23,;3.93,-4.03,;5.47,-4.03,)| Show InChI InChI=1S/C26H25F3N4O/c1-15-23(31)33-25(32-15)22-12-17(19-9-16(14-30)10-20(11-19)26(27,28)29)3-4-18(22)13-24(25)7-5-21(34-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,31,33)/t21-,24-,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.10	n/a	n/a	n/a	n/a	9.2	n/a
Astrazeneca AB US Patent					Assay Description TR-FRET AssayThe beta-secretase enzyme used in the TR-FRET is prepared as follows: The cDNA for the soluble part of the human beta-Secretase (AA 1-AA...				US Patent US8865911 (2014) BindingDB Entry DOI: 10.7270/Q2T72G4T
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-460) (Homo sapiens (Human))	BDBM136848 (US10231967, Example 85 | US8865911, 85 | US9918985...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cc(cc(c2)C(F)(F)F)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.55,-4.03,;7.78,-2.69,;6.24,-2.69,;5.47,-1.36,;3.93,-1.36,;3.16,-2.69,;2.25,-3.94,;.79,-3.47,;-.55,-4.23,;-1.88,-3.47,;-1.88,-1.93,;-.55,-1.15,;.79,-1.93,;2.25,-1.45,;1.01,-.54,;1.48,.92,;.71,2.25,;3.02,.92,;3.79,2.25,;3.5,-.54,;-3.21,-1.15,;-3.21,.38,;-4.55,1.15,;-5.88,.38,;-5.88,-1.15,;-4.55,-1.93,;-7.21,-1.93,;-8.55,-1.15,;-7.21,-3.46,;-8.55,-2.69,;-4.55,2.69,;-4.55,4.23,;3.93,-4.03,;5.47,-4.03,)| Show InChI InChI=1S/C26H25F3N4O/c1-15-23(31)33-25(32-15)22-12-17(19-9-16(14-30)10-20(11-19)26(27,28)29)3-4-18(22)13-24(25)7-5-21(34-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,31,33)/t21-,24-,25-/m0/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
University of Tennessee Health Science Center					Assay Description The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ...				J Med Chem 50: 3906-20 (2007) BindingDB Entry DOI: 10.7270/Q2CR5WP7
					More data for this Ligand-Target Pair
Beta amyloid A4 protein (Homo sapiens (Human))	BDBM136848 (US10231967, Example 85 | US8865911, 85 | US9918985...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cc(cc(c2)C(F)(F)F)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.55,-4.03,;7.78,-2.69,;6.24,-2.69,;5.47,-1.36,;3.93,-1.36,;3.16,-2.69,;2.25,-3.94,;.79,-3.47,;-.55,-4.23,;-1.88,-3.47,;-1.88,-1.93,;-.55,-1.15,;.79,-1.93,;2.25,-1.45,;1.01,-.54,;1.48,.92,;.71,2.25,;3.02,.92,;3.79,2.25,;3.5,-.54,;-3.21,-1.15,;-3.21,.38,;-4.55,1.15,;-5.88,.38,;-5.88,-1.15,;-4.55,-1.93,;-7.21,-1.93,;-8.55,-1.15,;-7.21,-3.46,;-8.55,-2.69,;-4.55,2.69,;-4.55,4.23,;3.93,-4.03,;5.47,-4.03,)| Show InChI InChI=1S/C26H25F3N4O/c1-15-23(31)33-25(32-15)22-12-17(19-9-16(14-30)10-20(11-19)26(27,28)29)3-4-18(22)13-24(25)7-5-21(34-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,31,33)/t21-,24-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140° C. at a ...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair
Beta-Secretase (AA 1-460) (Homo sapiens (Human))	BDBM136848 (US10231967, Example 85 | US8865911, 85 | US9918985...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cc(cc(c2)C(F)(F)F)C#N)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.55,-4.03,;7.78,-2.69,;6.24,-2.69,;5.47,-1.36,;3.93,-1.36,;3.16,-2.69,;2.25,-3.94,;.79,-3.47,;-.55,-4.23,;-1.88,-3.47,;-1.88,-1.93,;-.55,-1.15,;.79,-1.93,;2.25,-1.45,;1.01,-.54,;1.48,.92,;.71,2.25,;3.02,.92,;3.79,2.25,;3.5,-.54,;-3.21,-1.15,;-3.21,.38,;-4.55,1.15,;-5.88,.38,;-5.88,-1.15,;-4.55,-1.93,;-7.21,-1.93,;-8.55,-1.15,;-7.21,-3.46,;-8.55,-2.69,;-4.55,2.69,;-4.55,4.23,;3.93,-4.03,;5.47,-4.03,)| Show InChI InChI=1S/C26H25F3N4O/c1-15-23(31)33-25(32-15)22-12-17(19-9-16(14-30)10-20(11-19)26(27,28)29)3-4-18(22)13-24(25)7-5-21(34-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,31,33)/t21-,24-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Bari					Assay Description The β-secretase enzyme used in the TR-FRET is prepared as follows: The cDNA for the soluble part of the human β-Secretase (AA 1-AA 460) was...				J Med Chem 50: 4214-21 (2007) BindingDB Entry DOI: 10.7270/Q2RF5X91
					More data for this Ligand-Target Pair