BDBM136761 US10231967, Example 20u::US8865911, 20u::US9000182, 10::US9918985, Example 20u

SMILES: CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3C22N=C(C)C(N)=N2)CC1

InChI Key: InChIKey=JJEORDNWHQBLEW-PRESFXJZSA-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 = 136761   

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))	BDBM136761 (US10231967, Example 20u | US8865911, 20u | US90001...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:27,t:23,(7.88,-3.04,;7.11,-1.7,;5.57,-1.7,;4.8,-.37,;3.26,-.37,;2.49,-1.7,;1.59,-2.95,;.12,-2.47,;-1.21,-3.24,;-2.55,-2.47,;-2.55,-.93,;-3.88,-.16,;-3.88,1.38,;-5.21,2.15,;-6.55,1.38,;-7.88,2.15,;-6.55,-.16,;-6.95,2.86,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21?	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	22	n/a	n/a	n/a	n/a	9.2	n/a
Astrazeneca AB US Patent					Assay Description The 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 460) was clo...				US Patent US8865911 (2014) BindingDB Entry DOI: 10.7270/Q2T72G4T
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM136761 (US10231967, Example 20u | US8865911, 20u | US90001...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:27,t:23,(7.88,-3.04,;7.11,-1.7,;5.57,-1.7,;4.8,-.37,;3.26,-.37,;2.49,-1.7,;1.59,-2.95,;.12,-2.47,;-1.21,-3.24,;-2.55,-2.47,;-2.55,-.93,;-3.88,-.16,;-3.88,1.38,;-5.21,2.15,;-6.55,1.38,;-7.88,2.15,;-6.55,-.16,;-6.95,2.86,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21?	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	530	n/a	n/a	n/a	n/a	2.5	n/a
AstraZeneca AB US Patent					Assay Description The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human (3-Secretase (AA 1-AA 460) was clone...				US Patent US9000182 (2015) BindingDB Entry DOI: 10.7270/Q2TH8KDP
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM136761 (US10231967, Example 20u | US8865911, 20u | US90001...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:27,t:23,(7.88,-3.04,;7.11,-1.7,;5.57,-1.7,;4.8,-.37,;3.26,-.37,;2.49,-1.7,;1.59,-2.95,;.12,-2.47,;-1.21,-3.24,;-2.55,-2.47,;-2.55,-.93,;-3.88,-.16,;-3.88,1.38,;-5.21,2.15,;-6.55,1.38,;-7.88,2.15,;-6.55,-.16,;-6.95,2.86,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21?	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7.5	n/a	n/a	n/a	n/a	2.5	n/a
AstraZeneca AB US Patent					Assay Description TR-FRET Assay: The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human (3-Secretase (AA 1-AA...				US Patent US9000182 (2015) BindingDB Entry DOI: 10.7270/Q2TH8KDP
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-460) (Homo sapiens (Human))	BDBM136761 (US10231967, Example 20u | US8865911, 20u | US90001...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:27,t:23,(7.88,-3.04,;7.11,-1.7,;5.57,-1.7,;4.8,-.37,;3.26,-.37,;2.49,-1.7,;1.59,-2.95,;.12,-2.47,;-1.21,-3.24,;-2.55,-2.47,;-2.55,-.93,;-3.88,-.16,;-3.88,1.38,;-5.21,2.15,;-6.55,1.38,;-7.88,2.15,;-6.55,-.16,;-6.95,2.86,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21?	PDB GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	22	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))	BDBM136761 (US10231967, Example 20u | US8865911, 20u | US90001...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:27,t:23,(7.88,-3.04,;7.11,-1.7,;5.57,-1.7,;4.8,-.37,;3.26,-.37,;2.49,-1.7,;1.59,-2.95,;.12,-2.47,;-1.21,-3.24,;-2.55,-2.47,;-2.55,-.93,;-3.88,-.16,;-3.88,1.38,;-5.21,2.15,;-6.55,1.38,;-7.88,2.15,;-6.55,-.16,;-6.95,2.86,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21?	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	0.600	n/a	n/a	n/a	n/a	n/a	37
AstraZeneca AB US Patent					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 concent...				US Patent US9000182 (2015) BindingDB Entry DOI: 10.7270/Q2TH8KDP
					More data for this Ligand-Target Pair
Beta-Secretase (AA 1-460) (Homo sapiens (Human))	BDBM136761 (US10231967, Example 20u | US8865911, 20u | US90001...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:27,t:23,(7.88,-3.04,;7.11,-1.7,;5.57,-1.7,;4.8,-.37,;3.26,-.37,;2.49,-1.7,;1.59,-2.95,;.12,-2.47,;-1.21,-3.24,;-2.55,-2.47,;-2.55,-.93,;-3.88,-.16,;-3.88,1.38,;-5.21,2.15,;-6.55,1.38,;-7.88,2.15,;-6.55,-.16,;-6.95,2.86,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21?	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	22	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
Beta amyloid A4 protein (Homo sapiens (Human))	BDBM136761 (US10231967, Example 20u | US8865911, 20u | US90001...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:27,t:23,(7.88,-3.04,;7.11,-1.7,;5.57,-1.7,;4.8,-.37,;3.26,-.37,;2.49,-1.7,;1.59,-2.95,;.12,-2.47,;-1.21,-3.24,;-2.55,-2.47,;-2.55,-.93,;-3.88,-.16,;-3.88,1.38,;-5.21,2.15,;-6.55,1.38,;-7.88,2.15,;-6.55,-.16,;-6.95,2.86,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21?	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	0.630	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 amyloid A4 protein (Homo sapiens (Human))	BDBM136761 (US10231967, Example 20u | US8865911, 20u | US90001...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:27,t:23,(7.88,-3.04,;7.11,-1.7,;5.57,-1.7,;4.8,-.37,;3.26,-.37,;2.49,-1.7,;1.59,-2.95,;.12,-2.47,;-1.21,-3.24,;-2.55,-2.47,;-2.55,-.93,;-3.88,-.16,;-3.88,1.38,;-5.21,2.15,;-6.55,1.38,;-7.88,2.15,;-6.55,-.16,;-6.95,2.86,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;3.26,-3.04,;4.8,-3.04,)| Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21?	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	56	n/a	n/a	n/a	n/a	n/a	37
AstraZeneca AB US Patent					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 concent...				US Patent US9000182 (2015) BindingDB Entry DOI: 10.7270/Q2TH8KDP
					More data for this Ligand-Target Pair