BDBM113414 US10336717, Compound 604::US8633212, 604::US9212153, 604

SMILES: CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CCCO4)cc3C22N=C(N)N(CC(F)F)C2=O)CC1

InChI Key: InChIKey=VLBDIXRLEBZXHA-BRARJBDMSA-N

Data: 3 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 3 hits for monomerid = 113414   

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 (BACE) (Homo sapiens (Human))	BDBM113414 (US10336717, Compound 604 | US8633212, 604 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CCCO4)cc3C22N=C(N)N(CC(F)F)C2=O)CC1 |r,wD:5.5,2.1,t:24,(8.4,-3.98,;7.63,-2.65,;6.09,-2.65,;5.32,-1.31,;3.78,-1.31,;3.01,-2.65,;2.1,-3.89,;.64,-3.42,;-.69,-4.19,;-2.03,-3.42,;-2.03,-1.88,;-3.36,-1.11,;-4.7,-1.88,;-6.03,-1.11,;-6.03,.43,;-7.49,.91,;-8.4,-.34,;-7.49,-1.58,;-.69,-1.11,;.64,-1.88,;2.1,-1.4,;.86,-.5,;1.33,.97,;.56,2.3,;2.87,.97,;3.64,2.3,;5.13,2.7,;5.53,4.19,;6.22,1.61,;3.35,-.5,;4.89,-.5,;3.78,-3.98,;5.32,-3.98,)| Show InChI InChI=1S/C24H31F2N3O4/c1-31-16-6-8-23(9-7-16)12-15-4-5-17(33-14-18-3-2-10-32-18)11-19(15)24(23)21(30)29(13-20(25)26)22(27)28-24/h4-5,11,16,18,20H,2-3,6-10,12-14H2,1H3,(H2,27,28)/t16-,18?,23-,24?	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US8633212 (2014) BindingDB Entry DOI: 10.7270/Q2V123D3
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM113414 (US10336717, Compound 604 | US8633212, 604 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CCCO4)cc3C22N=C(N)N(CC(F)F)C2=O)CC1 |r,wD:5.5,2.1,t:24,(8.4,-3.98,;7.63,-2.65,;6.09,-2.65,;5.32,-1.31,;3.78,-1.31,;3.01,-2.65,;2.1,-3.89,;.64,-3.42,;-.69,-4.19,;-2.03,-3.42,;-2.03,-1.88,;-3.36,-1.11,;-4.7,-1.88,;-6.03,-1.11,;-6.03,.43,;-7.49,.91,;-8.4,-.34,;-7.49,-1.58,;-.69,-1.11,;.64,-1.88,;2.1,-1.4,;.86,-.5,;1.33,.97,;.56,2.3,;2.87,.97,;3.64,2.3,;5.13,2.7,;5.53,4.19,;6.22,1.61,;3.35,-.5,;4.89,-.5,;3.78,-3.98,;5.32,-3.98,)| Show InChI InChI=1S/C24H31F2N3O4/c1-31-16-6-8-23(9-7-16)12-15-4-5-17(33-14-18-3-2-10-32-18)11-19(15)24(23)21(30)29(13-20(25)26)22(27)28-24/h4-5,11,16,18,20H,2-3,6-10,12-14H2,1H3,(H2,27,28)/t16-,18?,23-,24?	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM113414 (US10336717, Compound 604 | US8633212, 604 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CCCO4)cc3C22N=C(N)N(CC(F)F)C2=O)CC1 |r,wD:5.5,2.1,t:24,(8.4,-3.98,;7.63,-2.65,;6.09,-2.65,;5.32,-1.31,;3.78,-1.31,;3.01,-2.65,;2.1,-3.89,;.64,-3.42,;-.69,-4.19,;-2.03,-3.42,;-2.03,-1.88,;-3.36,-1.11,;-4.7,-1.88,;-6.03,-1.11,;-6.03,.43,;-7.49,.91,;-8.4,-.34,;-7.49,-1.58,;-.69,-1.11,;.64,-1.88,;2.1,-1.4,;.86,-.5,;1.33,.97,;.56,2.3,;2.87,.97,;3.64,2.3,;5.13,2.7,;5.53,4.19,;6.22,1.61,;3.35,-.5,;4.89,-.5,;3.78,-3.98,;5.32,-3.98,)| Show InChI InChI=1S/C24H31F2N3O4/c1-31-16-6-8-23(9-7-16)12-15-4-5-17(33-14-18-3-2-10-32-18)11-19(15)24(23)21(30)29(13-20(25)26)22(27)28-24/h4-5,11,16,18,20H,2-3,6-10,12-14H2,1H3,(H2,27,28)/t16-,18?,23-,24?	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	31	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH US Patent					Assay Description For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...				US Patent US9212153 (2015) BindingDB Entry DOI: 10.7270/Q2J67FRJ
					More data for this Ligand-Target Pair