BDBM195158 US10336717, Compound 224::US9212153, 221,Ex. 179

SMILES: COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CCC(C)C)CC1

InChI Key: InChIKey=TVMKDWFWVGMEKF-UHFFFAOYSA-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 = 195158   

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 (aa 1-458) (Homo sapiens (Human))	BDBM195158 (US10336717, Compound 224 | US9212153, 221,Ex. 179) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CCC(C)C)CC1 |t:16,(10.17,-10.97,;8.84,-11.74,;7.51,-10.97,;6.17,-11.74,;5.08,-10.6,;3.58,-10.28,;2.68,-11.53,;1.21,-11.05,;-.12,-11.82,;-1.45,-11.05,;-1.45,-9.51,;-.12,-8.74,;1.21,-9.51,;2.68,-9.04,;1.77,-7.79,;2.68,-6.55,;1.91,-5.21,;4.14,-7.02,;5.48,-6.25,;4.14,-8.56,;5.68,-8.56,;-2.79,-8.74,;-4.12,-7.97,;-5.45,-7.2,;-6.79,-7.97,;-8.12,-7.2,;-6.79,-9.51,;4.92,-9.51,;6.01,-10.6,)| Show InChI InChI=1S/C24H31N3O2/c1-16(2)6-5-7-17-8-9-18-15-23(12-10-19(29-4)11-13-23)24(20(18)14-17)21(28)27(3)22(25)26-24/h8-9,14,16,19H,6,10-13,15H2,1-4H3,(H2,25,26)	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	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
Beta-secretase 1 (Homo sapiens (Human))	BDBM195158 (US10336717, Compound 224 | US9212153, 221,Ex. 179) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CCC(C)C)CC1 |t:16,(10.17,-10.97,;8.84,-11.74,;7.51,-10.97,;6.17,-11.74,;5.08,-10.6,;3.58,-10.28,;2.68,-11.53,;1.21,-11.05,;-.12,-11.82,;-1.45,-11.05,;-1.45,-9.51,;-.12,-8.74,;1.21,-9.51,;2.68,-9.04,;1.77,-7.79,;2.68,-6.55,;1.91,-5.21,;4.14,-7.02,;5.48,-6.25,;4.14,-8.56,;5.68,-8.56,;-2.79,-8.74,;-4.12,-7.97,;-5.45,-7.2,;-6.79,-7.97,;-8.12,-7.2,;-6.79,-9.51,;4.92,-9.51,;6.01,-10.6,)| Show InChI InChI=1S/C24H31N3O2/c1-16(2)6-5-7-17-8-9-18-15-23(12-10-19(29-4)11-13-23)24(20(18)14-17)21(28)27(3)22(25)26-24/h8-9,14,16,19H,6,10-13,15H2,1-4H3,(H2,25,26)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	138	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 (Homo sapiens (Human))	BDBM195158 (US10336717, Compound 224 | US9212153, 221,Ex. 179) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CCC(C)C)CC1 |t:16,(10.17,-10.97,;8.84,-11.74,;7.51,-10.97,;6.17,-11.74,;5.08,-10.6,;3.58,-10.28,;2.68,-11.53,;1.21,-11.05,;-.12,-11.82,;-1.45,-11.05,;-1.45,-9.51,;-.12,-8.74,;1.21,-9.51,;2.68,-9.04,;1.77,-7.79,;2.68,-6.55,;1.91,-5.21,;4.14,-7.02,;5.48,-6.25,;4.14,-8.56,;5.68,-8.56,;-2.79,-8.74,;-4.12,-7.97,;-5.45,-7.2,;-6.79,-7.97,;-8.12,-7.2,;-6.79,-9.51,;4.92,-9.51,;6.01,-10.6,)| Show InChI InChI=1S/C24H31N3O2/c1-16(2)6-5-7-17-8-9-18-15-23(12-10-19(29-4)11-13-23)24(20(18)14-17)21(28)27(3)22(25)26-24/h8-9,14,16,19H,6,10-13,15H2,1-4H3,(H2,25,26)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	4	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