BDBM113412 US10336717, Compound 602::US8633212, 602::US9212153, 602

SMILES: COCCCOc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(N)N(CC(F)F)C3=O)c2c1

InChI Key: InChIKey=HXQCUHMWCSOTLT-PODMFDMMSA-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 = 113412   

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-I-457) (Homo sapiens (Human))	BDBM113412 (US10336717, Compound 602 | US8633212, 602 | US9212...) Show SMILES COCCCOc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(N)N(CC(F)F)C3=O)c2c1 |r,wD:11.10,14.17,t:21,(-9.21,-1.88,;-7.88,-1.11,;-6.55,-1.88,;-5.21,-1.11,;-3.88,-1.88,;-2.55,-1.11,;-1.21,-1.88,;-1.21,-3.42,;.12,-4.19,;1.45,-3.42,;2.92,-3.89,;3.82,-2.65,;4.59,-1.31,;6.13,-1.31,;6.9,-2.65,;6.13,-3.98,;4.59,-3.98,;8.44,-2.65,;9.21,-3.98,;2.92,-1.4,;1.67,-.5,;2.15,.97,;1.38,2.3,;3.69,.97,;4.46,2.3,;5.95,2.7,;6.35,4.19,;7.04,1.61,;4.17,-.5,;5.71,-.5,;1.45,-1.88,;.12,-1.11,)| Show InChI InChI=1S/C23H31F2N3O4/c1-30-10-3-11-32-17-5-4-15-13-22(8-6-16(31-2)7-9-22)23(18(15)12-17)20(29)28(14-19(24)25)21(26)27-23/h4-5,12,16,19H,3,6-11,13-14H2,1-2H3,(H2,26,27)/t16-,22-,23?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.20	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))	BDBM113412 (US10336717, Compound 602 | US8633212, 602 | US9212...) Show SMILES COCCCOc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(N)N(CC(F)F)C3=O)c2c1 |r,wD:11.10,14.17,t:21,(-9.21,-1.88,;-7.88,-1.11,;-6.55,-1.88,;-5.21,-1.11,;-3.88,-1.88,;-2.55,-1.11,;-1.21,-1.88,;-1.21,-3.42,;.12,-4.19,;1.45,-3.42,;2.92,-3.89,;3.82,-2.65,;4.59,-1.31,;6.13,-1.31,;6.9,-2.65,;6.13,-3.98,;4.59,-3.98,;8.44,-2.65,;9.21,-3.98,;2.92,-1.4,;1.67,-.5,;2.15,.97,;1.38,2.3,;3.69,.97,;4.46,2.3,;5.95,2.7,;6.35,4.19,;7.04,1.61,;4.17,-.5,;5.71,-.5,;1.45,-1.88,;.12,-1.11,)| Show InChI InChI=1S/C23H31F2N3O4/c1-30-10-3-11-32-17-5-4-15-13-22(8-6-16(31-2)7-9-22)23(18(15)12-17)20(29)28(14-19(24)25)21(26)27-23/h4-5,12,16,19H,3,6-11,13-14H2,1-2H3,(H2,26,27)/t16-,22-,23?	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	6.20	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 [1-458] (Homo sapiens (Human))	BDBM113412 (US10336717, Compound 602 | US8633212, 602 | US9212...) Show SMILES COCCCOc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(N)N(CC(F)F)C3=O)c2c1 |r,wD:11.10,14.17,t:21,(-9.21,-1.88,;-7.88,-1.11,;-6.55,-1.88,;-5.21,-1.11,;-3.88,-1.88,;-2.55,-1.11,;-1.21,-1.88,;-1.21,-3.42,;.12,-4.19,;1.45,-3.42,;2.92,-3.89,;3.82,-2.65,;4.59,-1.31,;6.13,-1.31,;6.9,-2.65,;6.13,-3.98,;4.59,-3.98,;8.44,-2.65,;9.21,-3.98,;2.92,-1.4,;1.67,-.5,;2.15,.97,;1.38,2.3,;3.69,.97,;4.46,2.3,;5.95,2.7,;6.35,4.19,;7.04,1.61,;4.17,-.5,;5.71,-.5,;1.45,-1.88,;.12,-1.11,)| Show InChI InChI=1S/C23H31F2N3O4/c1-30-10-3-11-32-17-5-4-15-13-22(8-6-16(31-2)7-9-22)23(18(15)12-17)20(29)28(14-19(24)25)21(26)27-23/h4-5,12,16,19H,3,6-11,13-14H2,1-2H3,(H2,26,27)/t16-,22-,23?	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.20	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