Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 186   

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))	BDBM205000 (I-72) Show SMILES NC1=N[C@@](C#C)([C@H]2COC[C@H]2O1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:1| Show InChI InChI=1S/C20H17F2N5O4/c1-2-20(13-8-29-9-16(13)31-19(23)27-20)12-5-11(3-4-14(12)22)26-18(28)15-6-25-17(7-24-15)30-10-21/h1,3-7,13,16H,8-10H2,(H2,23,27)(H,26,28)/t13-,16+,20+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13.6	n/a	n/a	n/a	n/a	5.0	30
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...				US Patent US9540359 (2017) BindingDB Entry DOI: 10.7270/Q21V5H0N
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM205002 (I-95) Show SMILES C[C@@]1(N=C(N)OC2(COC2)[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C20H17F2N5O3/c1-19(17(22)20(9-29-10-20)30-18(24)27-19)13-6-12(3-4-14(13)21)26-16(28)15-5-2-11(7-23)8-25-15/h2-6,8,17H,9-10H2,1H3,(H2,24,27)(H,26,28)/t17-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	20.7	n/a	n/a	n/a	n/a	5.0	30
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...				US Patent US9540359 (2017) BindingDB Entry DOI: 10.7270/Q21V5H0N
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM204940 (I-25) Show SMILES C[C@@]1(N=C(N)O[C@H](CF)[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C19H16F3N5O2/c1-19(16(22)15(7-20)29-18(24)27-19)12-6-11(3-4-13(12)21)26-17(28)14-5-2-10(8-23)9-25-14/h2-6,9,15-16H,7H2,1H3,(H2,24,27)(H,26,28)/t15-,16+,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	22.8	n/a	n/a	n/a	n/a	5.0	30
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...				US Patent US9540359 (2017) BindingDB Entry DOI: 10.7270/Q21V5H0N
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM204999 (I-56) Show SMILES C[C@]1(CC2(COC2)OC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:10| Show InChI InChI=1S/C20H18FN5O3/c1-19(9-20(10-28-11-20)29-18(23)26-19)14-6-13(3-4-15(14)21)25-17(27)16-5-2-12(7-22)8-24-16/h2-6,8H,9-11H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	25	n/a	n/a	n/a	n/a	5.0	30
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...				US Patent US9540359 (2017) BindingDB Entry DOI: 10.7270/Q21V5H0N
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM204998 (I-29) Show SMILES COC[C@H]1OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:6| Show InChI InChI=1S/C20H19F2N5O3/c1-20(17(22)16(10-29-2)30-19(24)27-20)13-7-12(4-5-14(13)21)26-18(28)15-6-3-11(8-23)9-25-15/h3-7,9,16-17H,10H2,1-2H3,(H2,24,27)(H,26,28)/t16-,17+,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	25.8	n/a	n/a	n/a	n/a	5.0	30
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...				US Patent US9540359 (2017) BindingDB Entry DOI: 10.7270/Q21V5H0N
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM204996 (I-28) Show SMILES CO[C@H]1[C@@H](CF)OC(N)=N[C@]1(C)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:8| Show InChI InChI=1S/C20H19F2N5O3/c1-20(17(29-2)16(8-21)30-19(24)27-20)13-7-12(4-5-14(13)22)26-18(28)15-6-3-11(9-23)10-25-15/h3-7,10,16-17H,8H2,1-2H3,(H2,24,27)(H,26,28)/t16-,17+,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	27.6	n/a	n/a	n/a	n/a	5.0	30
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...				US Patent US9540359 (2017) BindingDB Entry DOI: 10.7270/Q21V5H0N
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM205001 (I-86) Show SMILES C[C@@]1(N=C(N)O[C@H](CF)[C@@H]1F)c1cc(NC(=O)c2coc(n2)C(F)F)ccc1F |r,t:2| Show InChI InChI=1S/C17H15F5N4O3/c1-17(12(20)11(5-18)29-16(23)26-17)8-4-7(2-3-9(8)19)24-14(27)10-6-28-15(25-10)13(21)22/h2-4,6,11-13H,5H2,1H3,(H2,23,26)(H,24,27)/t11-,12+,17-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	32.9	n/a	n/a	n/a	n/a	5.0	30
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...				US Patent US9540359 (2017) BindingDB Entry DOI: 10.7270/Q21V5H0N
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM204994 (I-27) Show SMILES C[C@@]1(N=C(N)O[C@H](CF)[C@@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C18H17F4N5O3/c1-18(15(22)13(5-19)30-17(23)27-18)10-4-9(2-3-11(10)21)26-16(28)12-6-25-14(7-24-12)29-8-20/h2-4,6-7,13,15H,5,8H2,1H3,(H2,23,27)(H,26,28)/t13-,15+,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	35.5	n/a	n/a	n/a	n/a	5.0	30
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...				US Patent US9540359 (2017) BindingDB Entry DOI: 10.7270/Q21V5H0N
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM204939 (I-21) Show SMILES NC1=N[C@@](C#C)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:1| Show InChI InChI=1S/C20H14FN5O2/c1-2-20(14-8-17(14)28-19(23)26-20)13-7-12(4-5-15(13)21)25-18(27)16-6-3-11(9-22)10-24-16/h1,3-7,10,14,17H,8H2,(H2,23,26)(H,25,27)/t14-,17+,20+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	65.4	n/a	n/a	n/a	n/a	5.0	30
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...				US Patent US9540359 (2017) BindingDB Entry DOI: 10.7270/Q21V5H0N
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM204933 (I-2) Show SMILES CC12OC1[C@](CF)(NC(N)O2)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| Show InChI InChI=1S/C19H17F2N5O3/c1-18-16(28-18)19(9-20,26-17(23)29-18)12-6-11(3-4-13(12)21)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8,16-17,26H,9,23H2,1H3,(H,25,27)/t16?,17?,18?,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	77.3	n/a	n/a	n/a	n/a	5.0	30
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...				US Patent US9540359 (2017) BindingDB Entry DOI: 10.7270/Q21V5H0N
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM204934 (I-4) Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(CC(C)(C)OC(N)N1)C(F)F)C#N |r| Show InChI InChI=1S/C21H22F3N5O2/c1-11-6-12(8-25)9-27-16(11)17(30)28-13-4-5-15(22)14(7-13)21(18(23)24)10-20(2,3)31-19(26)29-21/h4-7,9,18-19,29H,10,26H2,1-3H3,(H,28,30)/t19?,21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	90.2	n/a	n/a	n/a	n/a	5.0	30
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...				US Patent US9540359 (2017) BindingDB Entry DOI: 10.7270/Q21V5H0N
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM204932 (I-1) Show SMILES CC1(C)C[C@](C)(NC(N)O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| Show InChI InChI=1S/C20H22FN5O2/c1-19(2)11-20(3,26-18(23)28-19)14-8-13(5-6-15(14)21)25-17(27)16-7-4-12(9-22)10-24-16/h4-8,10,18,26H,11,23H2,1-3H3,(H,25,27)/t18?,20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	94.2	n/a	n/a	n/a	n/a	5.0	30
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...				US Patent US9540359 (2017) BindingDB Entry DOI: 10.7270/Q21V5H0N
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM204938 (I-14) Show SMILES NC1=N[C@](CCO1)(C#N)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:1| Show InChI InChI=1S/C18H13FN6O2/c19-14-3-2-12(24-16(26)15-4-1-11(8-20)9-23-15)7-13(14)18(10-21)5-6-27-17(22)25-18/h1-4,7,9H,5-6H2,(H2,22,25)(H,24,26)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	96.8	n/a	n/a	n/a	n/a	5.0	30
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...				US Patent US9540359 (2017) BindingDB Entry DOI: 10.7270/Q21V5H0N
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM205003 (I-100) Show SMILES C[C@H]1OC(N)=N[C@@](CF)([C@H]1CF)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:4| Show InChI InChI=1S/C20H18F3N5O2/c1-11-15(7-21)20(10-22,28-19(25)30-11)14-6-13(3-4-16(14)23)27-18(29)17-5-2-12(8-24)9-26-17/h2-6,9,11,15H,7,10H2,1H3,(H2,25,28)(H,27,29)/t11-,15+,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	113	n/a	n/a	n/a	n/a	5.0	30
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...				US Patent US9540359 (2017) BindingDB Entry DOI: 10.7270/Q21V5H0N
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM204935 (I-13) Show SMILES NC1=CC(CCCO1)(C(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |t:1| Show InChI InChI=1S/C20H17F3N4O2/c21-15-4-3-13(27-18(28)16-5-2-12(10-24)11-26-16)8-14(15)20(19(22)23)6-1-7-29-17(25)9-20/h2-5,8-9,11,19H,1,6-7,25H2,(H,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	153	n/a	n/a	n/a	n/a	5.0	30
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...				US Patent US9540359 (2017) BindingDB Entry DOI: 10.7270/Q21V5H0N
					More data for this Ligand-Target Pair