Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 3515   

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))	BDBM402422 (US10329291, Example 13) Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(NC(=O)c2ncc(cc2C)C#N)ccc1F |r| Show InChI InChI=1S/C21H21FN6O3S/c1-12-8-13(10-23)11-25-18(12)19(29)26-14-5-6-16(22)15(9-14)21-7-3-4-17(21)32(30,31)28(2)20(24)27-21/h5-6,8-9,11,17H,3-4,7H2,1-2H3,(H2,24,27)(H,26,29)/t17-,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM402427 (US10329291, Example 18) Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(NC(=O)c2ccc(OCC#C)cn2)ccc1F |r| Show InChI InChI=1S/C22H22FN5O4S/c1-3-11-32-15-7-9-18(25-13-15)20(29)26-14-6-8-17(23)16(12-14)22-10-4-5-19(22)33(30,31)28(2)21(24)27-22/h1,6-9,12-13,19H,4-5,10-11H2,2H3,(H2,24,27)(H,26,29)/t19-,22-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271172 (CHEMBL4127711) Show SMILES [H][C@@]12CCC[C@@]1(NC(=N)N(C)S2(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r| Show InChI InChI=1S/C19H19ClFN5O3S/c1-26-18(22)25-19(8-2-3-16(19)30(26,28)29)13-9-12(5-6-14(13)21)24-17(27)15-7-4-11(20)10-23-15/h4-7,9-10,16H,2-3,8H2,1H3,(H2,22,25)(H,24,27)/t16-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271173 (CHEMBL4129113) Show SMILES [H][C@@]12CCC[C@@]1(NC(=N)N(C)S2(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r| Show InChI InChI=1S/C20H19FN6O3S/c1-27-19(23)26-20(8-2-3-17(20)31(27,29)30)14-9-13(5-6-15(14)21)25-18(28)16-7-4-12(10-22)11-24-16/h4-7,9,11,17H,2-3,8H2,1H3,(H2,23,26)(H,25,28)/t17-,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM402431 (US10329291, Example 22) Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(Nc2nccc3cc(Br)cnc23)ccc1F |r| Show InChI InChI=1S/C21H20BrFN6O2S/c1-29-20(24)28-21(7-2-3-17(21)32(29,30)31)15-10-14(4-5-16(15)23)27-19-18-12(6-8-25-19)9-13(22)11-26-18/h4-6,8-11,17H,2-3,7H2,1H3,(H2,24,28)(H,25,27)/t17-,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271166 (CHEMBL4130055) Show SMILES [H][C@@]12CCC[C@@]1(NC(=N)N(C)S2(=O)=O)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r| Show InChI InChI=1S/C20H20F3N5O4S/c1-28-19(24)27-20(8-2-3-16(20)33(28,30)31)13-9-11(4-6-14(13)21)26-17(29)15-7-5-12(10-25-15)32-18(22)23/h4-7,9-10,16,18H,2-3,8H2,1H3,(H2,24,27)(H,26,29)/t16-,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271163 (CHEMBL4129654) Show SMILES [H][C@@]12CCC[C@@]1(NC(=N)N(C)S2(=O)=O)c1cc(NC(=O)c2ncc(Cl)cc2F)ccc1F |r| Show InChI InChI=1S/C19H18ClF2N5O3S/c1-27-18(23)26-19(6-2-3-15(19)31(27,29)30)12-8-11(4-5-13(12)21)25-17(28)16-14(22)7-10(20)9-24-16/h4-5,7-9,15H,2-3,6H2,1H3,(H2,23,26)(H,25,28)/t15-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM402432 (US10329291, Example 23) Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(Nc2ncnc3cc(Br)cnc23)ccc1F |r| Show InChI InChI=1S/C20H19BrFN7O2S/c1-29-19(23)28-20(6-2-3-16(20)32(29,30)31)13-8-12(4-5-14(13)22)27-18-17-15(25-10-26-18)7-11(21)9-24-17/h4-5,7-10,16H,2-3,6H2,1H3,(H2,23,28)(H,25,26,27)/t16-,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM402425 (US10329291, Example 16) Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(NC(=O)c2cnc(OCC(F)(F)F)cn2)ccc1F |r| Show InChI InChI=1S/C20H20F4N6O4S/c1-30-18(25)29-19(6-2-3-15(19)35(30,32)33)12-7-11(4-5-13(12)21)28-17(31)14-8-27-16(9-26-14)34-10-20(22,23)24/h4-5,7-9,15H,2-3,6,10H2,1H3,(H2,25,29)(H,28,31)/t15-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM402345 (US10329291, Example 1) Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r| Show InChI InChI=1S/C19H19F2N5O3S/c1-26-18(22)25-19(8-2-3-16(19)30(26,28)29)13-9-12(5-6-14(13)21)24-17(27)15-7-4-11(20)10-23-15/h4-7,9-10,16H,2-3,8H2,1H3,(H2,22,25)(H,24,27)/t16-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271168 (CHEMBL4127283) Show SMILES [H][C@@]12CCC[C@@]1(NC(=N)N(C)S2(=O)=O)c1cc(NC(=O)c2ncc(F)cc2C)ccc1F |r| Show InChI InChI=1S/C20H21F2N5O3S/c1-11-8-12(21)10-24-17(11)18(28)25-13-5-6-15(22)14(9-13)20-7-3-4-16(20)31(29,30)27(2)19(23)26-20/h5-6,8-10,16H,3-4,7H2,1-2H3,(H2,23,26)(H,25,28)/t16-,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM402426 (US10329291, Example 17) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]12CCC[C@H]1S(=O)(=O)N(C)C(=N)N2 |r| Show InChI InChI=1S/C19H21FN6O4S/c1-26-18(21)25-19(7-3-4-15(19)31(26,28)29)12-8-11(5-6-13(12)20)24-17(27)14-9-23-16(30-2)10-22-14/h5-6,8-10,15H,3-4,7H2,1-2H3,(H2,21,25)(H,24,27)/t15-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM402424 (US10329291, Example 15) Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@]12CCC[C@H]1S(=O)(=O)N(C)C(=N)N2 |r| Show InChI InChI=1S/C20H22FN5O4S/c1-26-19(22)25-20(9-3-4-17(20)31(26,28)29)14-10-12(5-7-15(14)21)24-18(27)16-8-6-13(30-2)11-23-16/h5-8,10-11,17H,3-4,9H2,1-2H3,(H2,22,25)(H,24,27)/t17-,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM402420 (US10329291, Example 11) Show SMILES COc1cnc(C(=O)Nc2ccc(F)c(c2)[C@]23CCC[C@H]2S(=O)(=O)N(C)C(=N)N3)c(C)c1 |r| Show InChI InChI=1S/C21H24FN5O4S/c1-12-9-14(31-3)11-24-18(12)19(28)25-13-6-7-16(22)15(10-13)21-8-4-5-17(21)32(29,30)27(2)20(23)26-21/h6-7,9-11,17H,4-5,8H2,1-3H3,(H2,23,26)(H,25,28)/t17-,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM402346 (US10329291, Example 2) Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(NC(=O)c2cnc(OCCF)cn2)ccc1F |r| Show InChI InChI=1S/C20H22F2N6O4S/c1-28-19(23)27-20(6-2-3-16(20)33(28,30)31)13-9-12(4-5-14(13)22)26-18(29)15-10-25-17(11-24-15)32-8-7-21/h4-5,9-11,16H,2-3,6-8H2,1H3,(H2,23,27)(H,26,29)/t16-,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271175 (CHEMBL4126365) Show SMILES [H][C@@]12CCC[C@@]1(NC(=N)N(C)S2(=O)=O)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F |r| Show InChI InChI=1S/C19H18F3N5O3S/c1-27-18(23)26-19(6-2-3-15(19)31(27,29)30)12-8-11(4-5-13(12)21)25-17(28)16-14(22)7-10(20)9-24-16/h4-5,7-9,15H,2-3,6H2,1H3,(H2,23,26)(H,25,28)/t15-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271171 (CHEMBL4125904) Show SMILES [H][C@@]12CCC[C@@]1(NC(=N)N(C)S2(=O)=O)c1cc(NC(=O)c2ncc(OC)nc2C)ccc1F |r| Show InChI InChI=1S/C20H23FN6O4S/c1-11-17(23-10-16(24-11)31-3)18(28)25-12-6-7-14(21)13(9-12)20-8-4-5-15(20)32(29,30)27(2)19(22)26-20/h6-7,9-10,15H,4-5,8H2,1-3H3,(H2,22,26)(H,25,28)/t15-,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM402423 (US10329291, Example 14) Show SMILES CN1C(=N)N[C@]2(CCC[C@H]2S1(=O)=O)c1cc(NC(=O)c2cnc(cn2)C(F)(F)F)ccc1F |r| Show InChI InChI=1S/C19H18F4N6O3S/c1-29-17(24)28-18(6-2-3-15(18)33(29,31)32)11-7-10(4-5-12(11)20)27-16(30)13-8-26-14(9-25-13)19(21,22)23/h4-5,7-9,15H,2-3,6H2,1H3,(H2,24,28)(H,27,30)/t15-,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM402428 (US10329291, Example 19) Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]34CCC[C@H]3S(=O)(=O)N(C)C(=N)N4)nccc2c1 |r| Show InChI InChI=1S/C22H23FN6O3S/c1-29-21(24)28-22(8-3-4-18(22)33(29,30)31)16-11-14(5-6-17(16)23)27-20-19-13(7-9-25-20)10-15(32-2)12-26-19/h5-7,9-12,18H,3-4,8H2,1-2H3,(H2,24,28)(H,25,27)/t18-,22-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM402429 (US10329291, Example 20) Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]34CCC[C@H]3S(=O)(=O)N(C)C(=N)N4)nccc2n1 |r| Show InChI InChI=1S/C21H22FN7O3S/c1-29-20(23)28-21(8-3-4-16(21)33(29,30)31)13-10-12(5-6-14(13)22)26-19-18-15(7-9-24-19)27-17(32-2)11-25-18/h5-7,9-11,16H,3-4,8H2,1-2H3,(H2,23,28)(H,24,26)/t16-,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	36	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271167 (CHEMBL4127870) Show SMILES [H][C@@]12CCC[C@@]1(NC(=N)N(C)S2(=O)=O)c1cc(NC(=O)c2ccc(C)cn2)ccc1F |r| Show InChI InChI=1S/C20H22FN5O3S/c1-12-5-8-16(23-11-12)18(27)24-13-6-7-15(21)14(10-13)20-9-3-4-17(20)30(28,29)26(2)19(22)25-20/h5-8,10-11,17H,3-4,9H2,1-2H3,(H2,22,25)(H,24,27)/t17-,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271174 (CHEMBL4126480) Show SMILES [H][C@@]12CCC[C@@]1(NC(=N)N(C)S2(=O)=O)c1cc(NC(=O)c2cnc(C)cn2)ccc1F |r| Show InChI InChI=1S/C19H21FN6O3S/c1-11-9-23-15(10-22-11)17(27)24-12-5-6-14(20)13(8-12)19-7-3-4-16(19)30(28,29)26(2)18(21)25-19/h5-6,8-10,16H,3-4,7H2,1-2H3,(H2,21,25)(H,24,27)/t16-,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	126	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM402430 (US10329291, Example 21) Show SMILES COc1cnc2c(Nc3ccc(F)c(c3)[C@]34CCC[C@H]3S(=O)(=O)N(C)C(=N)N4)ccnc2c1 |r| Show InChI InChI=1S/C22H23FN6O3S/c1-29-21(24)28-22(8-3-4-19(22)33(29,30)31)15-10-13(5-6-16(15)23)27-17-7-9-25-18-11-14(32-2)12-26-20(17)18/h5-7,9-12,19H,3-4,8H2,1-2H3,(H2,24,28)(H,25,27)/t19-,22-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	206	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM402433 (US10329291, Example 32) Show SMILES CN1C(=N)NC2(CC2S1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F Show InChI InChI=1S/C17H15ClFN5O3S/c1-24-16(20)23-17(7-14(17)28(24,26)27)11-6-10(3-4-12(11)19)22-15(25)13-5-2-9(18)8-21-13/h2-6,8,14H,7H2,1H3,(H2,20,23)(H,22,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.52E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vernalis (R&D) Ltd					Assay Description The compounds of the invention were assessed for their ability to inhibit BACE-1 using the following assay. The resulting values are reported in the ...				Bioorg Med Chem 17: 6590-605 (2009) BindingDB Entry DOI: 10.7270/Q2ZW1P72
					More data for this Ligand-Target Pair