BDBM50005022 CHEMBL2408787::US9650336, Example 1

SMILES: CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22C=C(F)C(N)=N2)-c2cncnc2)CC1

InChI Key: InChIKey=XCPNTAGKJZPLCP-JOECNLHFSA-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 = 50005022   

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))	BDBM50005022 (CHEMBL2408787 | US9650336, Example 1) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22C=C(F)C(N)=N2)-c2cncnc2)CC1 |r,wD:5.5,2.1,c:20,t:16,(18.99,-9.87,;18.23,-8.53,;16.69,-8.52,;15.92,-7.19,;14.39,-7.18,;13.63,-8.51,;12.73,-9.78,;11.24,-9.3,;9.91,-10.07,;8.57,-9.3,;8.58,-7.75,;9.9,-6.98,;11.24,-7.75,;12.72,-7.26,;14.2,-6.86,;14.27,-5.32,;15.56,-4.47,;12.83,-4.77,;12.42,-3.29,;11.87,-5.98,;7.25,-6.98,;7.25,-5.44,;5.92,-4.67,;4.58,-5.44,;4.59,-6.99,;5.92,-7.75,;14.39,-9.84,;15.91,-9.84,)| Show InChI InChI=1S/C22H23FN4O/c1-28-17-4-6-21(7-5-17)9-15-3-2-14(16-11-25-13-26-12-16)8-18(15)22(21)10-19(23)20(24)27-22/h2-3,8,10-13,17H,4-7,9H2,1H3,(H2,24,27)/t17-,21-,22?	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells assessed as release of sAPPbeta after 17 hrs				ACS Med Chem Lett 4: 578-9 (2013) Article DOI: 10.1021/ml400177y BindingDB Entry DOI: 10.7270/Q2BR8TP7
					More data for this Ligand-Target Pair
Beta-secretase 1 (aa 1-460) (Homo sapiens (Human))	BDBM50005022 (CHEMBL2408787 | US9650336, Example 1) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22C=C(F)C(N)=N2)-c2cncnc2)CC1 |r,wD:5.5,2.1,c:20,t:16,(18.99,-9.87,;18.23,-8.53,;16.69,-8.52,;15.92,-7.19,;14.39,-7.18,;13.63,-8.51,;12.73,-9.78,;11.24,-9.3,;9.91,-10.07,;8.57,-9.3,;8.58,-7.75,;9.9,-6.98,;11.24,-7.75,;12.72,-7.26,;14.2,-6.86,;14.27,-5.32,;15.56,-4.47,;12.83,-4.77,;12.42,-3.29,;11.87,-5.98,;7.25,-6.98,;7.25,-5.44,;5.92,-4.67,;4.58,-5.44,;4.59,-6.99,;5.92,-7.75,;14.39,-9.84,;15.91,-9.84,)| Show InChI InChI=1S/C22H23FN4O/c1-28-17-4-6-21(7-5-17)9-15-3-2-14(16-11-25-13-26-12-16)8-18(15)22(21)10-19(23)20(24)27-22/h2-3,8,10-13,17H,4-7,9H2,1H3,(H2,24,27)/t17-,21-,22?	PDB GoogleScholar AffyNet	CHEMBL 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
ASTRAZENECA AB US Patent					Assay Description The cDNA for the soluble part of the human 13-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc10-1-IRES-GFP-neoK mammalian expression vector. The...				US Patent US9650336 (2017) BindingDB Entry DOI: 10.7270/Q23X88QM
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50005022 (CHEMBL2408787 | US9650336, Example 1) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22C=C(F)C(N)=N2)-c2cncnc2)CC1 |r,wD:5.5,2.1,c:20,t:16,(18.99,-9.87,;18.23,-8.53,;16.69,-8.52,;15.92,-7.19,;14.39,-7.18,;13.63,-8.51,;12.73,-9.78,;11.24,-9.3,;9.91,-10.07,;8.57,-9.3,;8.58,-7.75,;9.9,-6.98,;11.24,-7.75,;12.72,-7.26,;14.2,-6.86,;14.27,-5.32,;15.56,-4.47,;12.83,-4.77,;12.42,-3.29,;11.87,-5.98,;7.25,-6.98,;7.25,-5.44,;5.92,-4.67,;4.58,-5.44,;4.59,-6.99,;5.92,-7.75,;14.39,-9.84,;15.91,-9.84,)| Show InChI InChI=1S/C22H23FN4O/c1-28-17-4-6-21(7-5-17)9-15-3-2-14(16-11-25-13-26-12-16)8-18(15)22(21)10-19(23)20(24)27-22/h2-3,8,10-13,17H,4-7,9H2,1H3,(H2,24,27)/t17-,21-,22?	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Therachem Research Medilab (India) Pvt. Ltd. Curated by ChEMBL					Assay Description Inhibition of human BACE1 cloned in HEK293 cells using Eu-CEVNLDAEFK-QSY 7 as substrate preincubated for 10 mins followed by substrate addition under...				ACS Med Chem Lett 4: 578-9 (2013) Article DOI: 10.1021/ml400177y BindingDB Entry DOI: 10.7270/Q2BR8TP7
					More data for this Ligand-Target Pair