BDBM136847 US10231967, Example 84::US8865911, 84::US9918985, Example 84

SMILES: CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C(F)(F)F)CC1

InChI Key: InChIKey=CIGIICMKOOPQKH-VJBMBRPKSA-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 = 136847   

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))	BDBM136847 (US10231967, Example 84 | US8865911, 84 | US9918985...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C(F)(F)F)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.55,-3.04,;7.78,-1.7,;6.24,-1.7,;5.47,-.37,;3.93,-.37,;3.16,-1.7,;2.25,-2.95,;.79,-2.47,;-.55,-3.24,;-1.88,-2.47,;-1.88,-.93,;-.55,-.16,;.79,-.93,;2.25,-.46,;1.01,.45,;1.48,1.91,;.71,3.24,;3.02,1.91,;3.79,3.24,;3.5,.45,;-3.21,-.16,;-3.21,1.38,;-4.55,2.15,;-5.88,1.38,;-5.88,-.16,;-4.55,-.93,;-7.21,-.93,;-8.55,-.16,;-7.21,-2.47,;-8.55,-1.7,;3.93,-3.04,;5.47,-3.04,)| Show InChI InChI=1S/C24H25F3N4O/c1-14-21(28)31-23(30-14)20-10-15(17-9-18(13-29-12-17)24(25,26)27)3-4-16(20)11-22(23)7-5-19(32-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,28,31)/t19-,22-,23-/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	2.10	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))	BDBM136847 (US10231967, Example 84 | US8865911, 84 | US9918985...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C(F)(F)F)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.55,-3.04,;7.78,-1.7,;6.24,-1.7,;5.47,-.37,;3.93,-.37,;3.16,-1.7,;2.25,-2.95,;.79,-2.47,;-.55,-3.24,;-1.88,-2.47,;-1.88,-.93,;-.55,-.16,;.79,-.93,;2.25,-.46,;1.01,.45,;1.48,1.91,;.71,3.24,;3.02,1.91,;3.79,3.24,;3.5,.45,;-3.21,-.16,;-3.21,1.38,;-4.55,2.15,;-5.88,1.38,;-5.88,-.16,;-4.55,-.93,;-7.21,-.93,;-8.55,-.16,;-7.21,-2.47,;-8.55,-1.7,;3.93,-3.04,;5.47,-3.04,)| Show InChI InChI=1S/C24H25F3N4O/c1-14-21(28)31-23(30-14)20-10-15(17-9-18(13-29-12-17)24(25,26)27)3-4-16(20)11-22(23)7-5-19(32-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,28,31)/t19-,22-,23-/m0/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.10	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))	BDBM136847 (US10231967, Example 84 | US8865911, 84 | US9918985...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C(F)(F)F)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.55,-3.04,;7.78,-1.7,;6.24,-1.7,;5.47,-.37,;3.93,-.37,;3.16,-1.7,;2.25,-2.95,;.79,-2.47,;-.55,-3.24,;-1.88,-2.47,;-1.88,-.93,;-.55,-.16,;.79,-.93,;2.25,-.46,;1.01,.45,;1.48,1.91,;.71,3.24,;3.02,1.91,;3.79,3.24,;3.5,.45,;-3.21,-.16,;-3.21,1.38,;-4.55,2.15,;-5.88,1.38,;-5.88,-.16,;-4.55,-.93,;-7.21,-.93,;-8.55,-.16,;-7.21,-2.47,;-8.55,-1.7,;3.93,-3.04,;5.47,-3.04,)| Show InChI InChI=1S/C24H25F3N4O/c1-14-21(28)31-23(30-14)20-10-15(17-9-18(13-29-12-17)24(25,26)27)3-4-16(20)11-22(23)7-5-19(32-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,28,31)/t19-,22-,23-/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	0.990	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))	BDBM136847 (US10231967, Example 84 | US8865911, 84 | US9918985...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C(F)(F)F)CC1 |r,wU:13.15,wD:5.5,2.1,c:20,t:16,(8.55,-3.04,;7.78,-1.7,;6.24,-1.7,;5.47,-.37,;3.93,-.37,;3.16,-1.7,;2.25,-2.95,;.79,-2.47,;-.55,-3.24,;-1.88,-2.47,;-1.88,-.93,;-.55,-.16,;.79,-.93,;2.25,-.46,;1.01,.45,;1.48,1.91,;.71,3.24,;3.02,1.91,;3.79,3.24,;3.5,.45,;-3.21,-.16,;-3.21,1.38,;-4.55,2.15,;-5.88,1.38,;-5.88,-.16,;-4.55,-.93,;-7.21,-.93,;-8.55,-.16,;-7.21,-2.47,;-8.55,-1.7,;3.93,-3.04,;5.47,-3.04,)| Show InChI InChI=1S/C24H25F3N4O/c1-14-21(28)31-23(30-14)20-10-15(17-9-18(13-29-12-17)24(25,26)27)3-4-16(20)11-22(23)7-5-19(32-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,28,31)/t19-,22-,23-/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	2.10	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