Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM50393102'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Beta-secretase 1 (Homo sapiens (Human))	BDBM50393102 (CHEMBL2152917 | US10231967, Example 20t | US886591...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)C)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:25,t:21,(5.46,-10.89,;4.7,-9.55,;3.16,-9.54,;2.4,-8.2,;.86,-8.18,;.08,-9.52,;-.81,-10.77,;-2.28,-10.3,;-3.62,-11.08,;-4.96,-10.31,;-4.96,-8.77,;-6.29,-8,;-7.62,-8.76,;-8.95,-7.99,;-10.29,-8.76,;-8.95,-6.45,;-3.63,-7.99,;-2.29,-8.76,;-.83,-8.27,;-1.74,-7.04,;-.86,-5.78,;-1.35,-4.32,;.62,-6.24,;1.85,-5.32,;.63,-7.78,;.85,-10.85,;2.38,-10.86,)| Show InChI InChI=1S/C22H31N3O2/c1-14(2)13-27-18-6-5-16-12-21(9-7-17(26-4)8-10-21)22(19(16)11-18)24-15(3)20(23)25-22/h5-6,11,14,17H,7-10,12-13H2,1-4H3,(H2,23,25)/t17-,21-,22?	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.560	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE by secreted APPbeta release assay				ACS Med Chem Lett 3: 875-876 (2012) Article DOI: 10.1021/ml300324q BindingDB Entry DOI: 10.7270/Q2VM4DC0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50393102 (CHEMBL2152917 | US10231967, Example 20t | US886591...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)C)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:25,t:21,(5.46,-10.89,;4.7,-9.55,;3.16,-9.54,;2.4,-8.2,;.86,-8.18,;.08,-9.52,;-.81,-10.77,;-2.28,-10.3,;-3.62,-11.08,;-4.96,-10.31,;-4.96,-8.77,;-6.29,-8,;-7.62,-8.76,;-8.95,-7.99,;-10.29,-8.76,;-8.95,-6.45,;-3.63,-7.99,;-2.29,-8.76,;-.83,-8.27,;-1.74,-7.04,;-.86,-5.78,;-1.35,-4.32,;.62,-6.24,;1.85,-5.32,;.63,-7.78,;.85,-10.85,;2.38,-10.86,)| Show InChI InChI=1S/C22H31N3O2/c1-14(2)13-27-18-6-5-16-12-21(9-7-17(26-4)8-10-21)22(19(16)11-18)24-15(3)20(23)25-22/h5-6,11,14,17H,7-10,12-13H2,1-4H3,(H2,23,25)/t17-,21-,22?	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.890	n/a	n/a	n/a	n/a	9.2	n/a
Astrazeneca AB US Patent					Assay Description TR-FRET AssayThe 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...				US Patent US8865911 (2014) BindingDB Entry DOI: 10.7270/Q2T72G4T
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50393102 (CHEMBL2152917 | US10231967, Example 20t | US886591...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)C)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:25,t:21,(5.46,-10.89,;4.7,-9.55,;3.16,-9.54,;2.4,-8.2,;.86,-8.18,;.08,-9.52,;-.81,-10.77,;-2.28,-10.3,;-3.62,-11.08,;-4.96,-10.31,;-4.96,-8.77,;-6.29,-8,;-7.62,-8.76,;-8.95,-7.99,;-10.29,-8.76,;-8.95,-6.45,;-3.63,-7.99,;-2.29,-8.76,;-.83,-8.27,;-1.74,-7.04,;-.86,-5.78,;-1.35,-4.32,;.62,-6.24,;1.85,-5.32,;.63,-7.78,;.85,-10.85,;2.38,-10.86,)| Show InChI InChI=1S/C22H31N3O2/c1-14(2)13-27-18-6-5-16-12-21(9-7-17(26-4)8-10-21)22(19(16)11-18)24-15(3)20(23)25-22/h5-6,11,14,17H,7-10,12-13H2,1-4H3,(H2,23,25)/t17-,21-,22?	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	20	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))	BDBM50393102 (CHEMBL2152917 | US10231967, Example 20t | US886591...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)C)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:25,t:21,(5.46,-10.89,;4.7,-9.55,;3.16,-9.54,;2.4,-8.2,;.86,-8.18,;.08,-9.52,;-.81,-10.77,;-2.28,-10.3,;-3.62,-11.08,;-4.96,-10.31,;-4.96,-8.77,;-6.29,-8,;-7.62,-8.76,;-8.95,-7.99,;-10.29,-8.76,;-8.95,-6.45,;-3.63,-7.99,;-2.29,-8.76,;-.83,-8.27,;-1.74,-7.04,;-.86,-5.78,;-1.35,-4.32,;.62,-6.24,;1.85,-5.32,;.63,-7.78,;.85,-10.85,;2.38,-10.86,)| Show InChI InChI=1S/C22H31N3O2/c1-14(2)13-27-18-6-5-16-12-21(9-7-17(26-4)8-10-21)22(19(16)11-18)24-15(3)20(23)25-22/h5-6,11,14,17H,7-10,12-13H2,1-4H3,(H2,23,25)/t17-,21-,22?	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE by TR-FRET assay				ACS Med Chem Lett 3: 875-876 (2012) Article DOI: 10.1021/ml300324q BindingDB Entry DOI: 10.7270/Q2VM4DC0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50393102 (CHEMBL2152917 | US10231967, Example 20t | US886591...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)C)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:25,t:21,(5.46,-10.89,;4.7,-9.55,;3.16,-9.54,;2.4,-8.2,;.86,-8.18,;.08,-9.52,;-.81,-10.77,;-2.28,-10.3,;-3.62,-11.08,;-4.96,-10.31,;-4.96,-8.77,;-6.29,-8,;-7.62,-8.76,;-8.95,-7.99,;-10.29,-8.76,;-8.95,-6.45,;-3.63,-7.99,;-2.29,-8.76,;-.83,-8.27,;-1.74,-7.04,;-.86,-5.78,;-1.35,-4.32,;.62,-6.24,;1.85,-5.32,;.63,-7.78,;.85,-10.85,;2.38,-10.86,)| Show InChI InChI=1S/C22H31N3O2/c1-14(2)13-27-18-6-5-16-12-21(9-7-17(26-4)8-10-21)22(19(16)11-18)24-15(3)20(23)25-22/h5-6,11,14,17H,7-10,12-13H2,1-4H3,(H2,23,25)/t17-,21-,22?	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	8.36E+3	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