Compile Data Set for Download or QSAR

Found 549 hits of ph data with Target = 'Beta-secretase 1 (aa 1-458)'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195213 (US10336717, Compound 279 | US9212153, 279,Ex. 230) Show SMILES CN1C(N)=NC2(C1=O)c1cc(CCC3CC3)ccc1C[C@@]21CC[C@@H](CC1)OC(F)F Show InChI InChI=1S/C23H29F2N3O2/c1-28-19(29)23(27-21(28)26)18-12-15(5-4-14-2-3-14)6-7-16(18)13-22(23)10-8-17(9-11-22)30-20(24)25/h6-7,12,14,17,20H,2-5,8-11,13H2,1H3,(H2,26,27)/t17-,22-,23?	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	13.5	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195216 (US10336717, Compound 287 | US9212153, 281,Ex. 232) Show SMILES CC(C)N1C(N)=NC2(C1=O)c1cc(Br)ccc1C[C@@]21CC[C@@H](CC1)OC(F)F Show InChI InChI=1S/C20H24BrF2N3O2/c1-11(2)26-16(27)20(25-18(26)24)15-9-13(21)4-3-12(15)10-19(20)7-5-14(6-8-19)28-17(22)23/h3-4,9,11,14,17H,5-8,10H2,1-2H3,(H2,24,25)/t14-,19-,20?	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	151	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195487 (US9212153, 282,Ex. 232) Show SMILES CC(C)N1C(N)=NC2(C1=O)c1cc(Br)ccc1C[C@@]21CC[C@H](O)CC1 Show InChI InChI=1S/C19H24BrN3O2/c1-11(2)23-16(25)19(22-17(23)21)15-9-13(20)4-3-12(15)10-18(19)7-5-14(24)6-8-18/h3-4,9,11,14,24H,5-8,10H2,1-2H3,(H2,21,22)/t14-,18-,19?	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	1.58E+3	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195217 (US10336717, Compound 284 | US9212153, 283,Ex. 233) Show SMILES CC(C)N1C(N)=NC2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC(F)F)-c1cccc(c1)C#N Show InChI InChI=1S/C27H28F2N4O2/c1-16(2)33-23(34)27(32-25(33)31)22-13-19(18-5-3-4-17(12-18)15-30)6-7-20(22)14-26(27)10-8-21(9-11-26)35-24(28)29/h3-7,12-13,16,21,24H,8-11,14H2,1-2H3,(H2,31,32)/t21-,26-,27?	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	265	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195218 (US10336717, Compound 285 | US9212153, 284,Ex. 234) Show SMILES CC(C)N1C(N)=NC2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC(F)F)-c1cncc(c1)C(F)(F)F Show InChI InChI=1S/C26H27F5N4O2/c1-14(2)35-21(36)25(34-23(35)32)20-10-15(17-9-18(13-33-12-17)26(29,30)31)3-4-16(20)11-24(25)7-5-19(6-8-24)37-22(27)28/h3-4,9-10,12-14,19,22H,5-8,11H2,1-2H3,(H2,32,34)/t19-,24-,25?	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	35.3	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195219 (US9212153, 285,Ex. 235) Show SMILES CC(C)N1C(N)=NC2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC(N)F)-c1cncc(c1)C(F)(F)F Show InChI InChI=1S/C26H29F4N5O2/c1-14(2)35-21(36)25(34-23(35)32)20-10-15(17-9-18(13-33-12-17)26(28,29)30)3-4-16(20)11-24(25)7-5-19(6-8-24)37-22(27)31/h3-4,9-10,12-14,19,22H,5-8,11,31H2,1-2H3,(H2,32,34)/t19-,22?,24-,25?	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	18.2	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195220 (US9212153, 286,Ex. 236) Show SMILES CC(C)N1C(N)=NC2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC(F)F)C#CC1CC1 Show InChI InChI=1S/C25H29F2N3O2/c1-15(2)30-21(31)25(29-23(30)28)20-13-17(6-5-16-3-4-16)7-8-18(20)14-24(25)11-9-19(10-12-24)32-22(26)27/h7-8,13,15-16,19,22H,3-4,9-12,14H2,1-2H3,(H2,28,29)/t19-,24-,25?	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	44.9	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195221 (US9212153, 287,Ex. 237) Show SMILES CC(C)N1C(N)=NC2(C1=O)c1ccccc1CC21CCC(CC1)OC(F)F Show InChI InChI=1S/C20H25F2N3O2/c1-12(2)25-16(26)20(24-18(25)23)15-6-4-3-5-13(15)11-19(20)9-7-14(8-10-19)27-17(21)22/h3-6,12,14,17H,7-11H2,1-2H3,(H2,23,24)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	473	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195222 (US9212153, 288,Ex. 238) Show SMILES CC(C)N1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC(F)F)-c1cncc(F)c1 Show InChI InChI=1S/C25H27F3N4O2/c1-14(2)32-21(33)25(31-23(32)29)20-10-15(17-9-18(26)13-30-12-17)3-4-16(20)11-24(25)7-5-19(6-8-24)34-22(27)28/h3-4,9-10,12-14,19,22H,5-8,11H2,1-2H3,(H2,29,31)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	14.8	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195223 (US9212153, 289,Ex. 239) Show SMILES CC(C)N1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC(F)F)-c1cccnc1F Show InChI InChI=1S/C25H27F3N4O2/c1-14(2)32-21(33)25(31-23(32)29)19-12-15(18-4-3-11-30-20(18)26)5-6-16(19)13-24(25)9-7-17(8-10-24)34-22(27)28/h3-6,11-12,14,17,22H,7-10,13H2,1-2H3,(H2,29,31)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	36.1	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195224 (US9212153, 290,Ex. 240) Show SMILES CC(C)N1C(N)=NC2(C1=O)c1cc(OCC3CC3)ccc1CC21CCC(CC1)OC(F)F Show InChI InChI=1S/C24H31F2N3O3/c1-14(2)29-20(30)24(28-22(29)27)19-11-18(31-13-15-3-4-15)6-5-16(19)12-23(24)9-7-17(8-10-23)32-21(25)26/h5-6,11,14-15,17,21H,3-4,7-10,12-13H2,1-2H3,(H2,27,28)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	15.7	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195225 (US9212153, 291,Ex. 241) Show SMILES CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(F)(F)CC1)-c1cccc(c1)[N+]#[C-] Show InChI InChI=1S/C24H22F2N4O/c1-28-18-5-3-4-15(12-18)16-6-7-17-14-22(8-10-23(25,26)11-9-22)24(19(17)13-16)20(31)30(2)21(27)29-24/h3-7,12-13H,8-11,14H2,2H3,(H2,27,29)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	126	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195226 (US9212153, 292,Ex. 242) Show SMILES CN1C(N)=NC2(C1=O)c1cc(Br)ccc1CC21CCC(F)(F)CC1 Show InChI InChI=1S/C17H18BrF2N3O/c1-23-13(24)17(22-14(23)21)12-8-11(18)3-2-10(12)9-15(17)4-6-16(19,20)7-5-15/h2-3,8H,4-7,9H2,1H3,(H2,21,22)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	1.36E+3	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195227 (US9212153, 293,Ex. 243) Show SMILES CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(F)(F)CC1)C#CC1CC1 Show InChI InChI=1S/C22H23F2N3O/c1-27-18(28)22(26-19(27)25)17-12-15(5-4-14-2-3-14)6-7-16(17)13-20(22)8-10-21(23,24)11-9-20/h6-7,12,14H,2-3,8-11,13H2,1H3,(H2,25,26)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	91.1	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195229 (US10336717, Compound 294 | US9212153, 294,Ex. 244) Show SMILES COC1CCC2(CC1)C(C)(C)c1ccc(Br)cc1C21N=C(N)N(C)C1=O Show InChI InChI=1S/C20H26BrN3O2/c1-18(2)14-6-5-12(21)11-15(14)20(16(25)24(3)17(22)23-20)19(18)9-7-13(26-4)8-10-19/h5-6,11,13H,7-10H2,1-4H3,(H2,22,23)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	2.28E+4	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195230 (US9212153, 295,Ex. 244) Show SMILES COC1CCC2(CC1)C(C)(C)c1ccc(cc1C21N=C(N)N(C)C1=O)-c1cccc(c1)[N+]#[C-] Show InChI InChI=1S/C27H30N4O2/c1-25(2)21-10-9-18(17-7-6-8-19(15-17)29-3)16-22(21)27(23(32)31(4)24(28)30-27)26(25)13-11-20(33-5)12-14-26/h6-10,15-16,20H,11-14H2,1-2,4-5H3,(H2,28,30)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	3.16E+3	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195233 (US9212153, 297,Ex. 246) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3nccs3)C2=O)C#CC2CC2)CC1 Show InChI InChI=1S/C26H28N4O2S/c1-32-20-8-10-25(11-9-20)15-19-7-6-18(5-4-17-2-3-17)14-21(19)26(25)23(31)30(24(27)29-26)16-22-28-12-13-33-22/h6-7,12-14,17,20H,2-3,8-11,15-16H2,1H3,(H2,27,29)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	17.4	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195235 (US9212153, 300,Ex. 249) Show SMILES COC1CCC2(Cc3ccc(cc3C22NC(N)N(Cc3ncco3)C2=O)C#CC2CC2)CC1 Show InChI InChI=1S/C26H30N4O3/c1-32-20-8-10-25(11-9-20)15-19-7-6-18(5-4-17-2-3-17)14-21(19)26(25)23(31)30(24(27)29-26)16-22-28-12-13-33-22/h6-7,12-14,17,20,24,29H,2-3,8-11,15-16,27H2,1H3	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	14.8	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195236 (US9212153, 301,Ex. 250) Show SMILES COCC(C)N1C(N)NC2(C1=O)c1cc(Br)ccc1CC21CCC(CC1)OC Show InChI InChI=1S/C21H30BrN3O3/c1-13(12-27-2)25-18(26)21(24-19(25)23)17-10-15(22)5-4-14(17)11-20(21)8-6-16(28-3)7-9-20/h4-5,10,13,16,19,24H,6-9,11-12,23H2,1-3H3	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	139	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195237 (US9212153, 302,Ex. 251) Show SMILES COCC(C)N1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#N Show InChI InChI=1S/C22H28N4O3/c1-14(13-28-2)26-19(27)22(25-20(26)24)18-10-15(12-23)4-5-16(18)11-21(22)8-6-17(29-3)7-9-21/h4-5,10,14,17H,6-9,11,13H2,1-3H3,(H2,24,25)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	333	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195238 (US9212153, 303,Ex. 252) Show SMILES COCC(C)N1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#CC1CC1 Show InChI InChI=1S/C26H33N3O3/c1-17(16-31-2)29-23(30)26(28-24(29)27)22-14-19(7-6-18-4-5-18)8-9-20(22)15-25(26)12-10-21(32-3)11-13-25/h8-9,14,17-18,21H,4-5,10-13,15-16H2,1-3H3,(H2,27,28)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	18.1	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195239 (US9212153, 304,Ex. 253) Show SMILES COC1CCC2(Cc3ccc(cc3C22NC(N)N(CCC(N)=O)C2=O)C#CC2CC2)CC1 Show InChI InChI=1S/C25H32N4O3/c1-32-19-8-11-24(12-9-19)15-18-7-6-17(5-4-16-2-3-16)14-20(18)25(24)22(31)29(23(27)28-25)13-10-21(26)30/h6-7,14,16,19,23,28H,2-3,8-13,15,27H2,1H3,(H2,26,30)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	4.70	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195240 (US9212153, 305,Ex. 254) Show SMILES COC1CCC2(Cc3ccc(cc3C22NC(N)N(Cc3nnc(C)o3)C2=O)C#CC2CC2)CC1 Show InChI InChI=1S/C26H31N5O3/c1-16-29-30-22(34-16)15-31-23(32)26(28-24(31)27)21-13-18(6-5-17-3-4-17)7-8-19(21)14-25(26)11-9-20(33-2)10-12-25/h7-8,13,17,20,24,28H,3-4,9-12,14-15,27H2,1-2H3	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	4.30	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195241 (US9212153, 306,Ex. 255) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3cncnc3)C2=O)C#CC2CC2)CC1 Show InChI InChI=1S/C27H29N5O2/c1-34-22-8-10-26(11-9-22)13-21-7-6-19(5-4-18-2-3-18)12-23(21)27(26)24(33)32(25(28)31-27)16-20-14-29-17-30-15-20/h6-7,12,14-15,17-18,22H,2-3,8-11,13,16H2,1H3,(H2,28,31)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	15.2	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195242 (US9212153, 307,Ex. 256) Show SMILES COC1CCC2(Cc3ccc(cc3C22NC(N)N(CCF)C2=O)C#CC2CC2)CC1 Show InChI InChI=1S/C24H30FN3O2/c1-30-19-8-10-23(11-9-19)15-18-7-6-17(5-4-16-2-3-16)14-20(18)24(23)21(29)28(13-12-25)22(26)27-24/h6-7,14,16,19,22,27H,2-3,8-13,15,26H2,1H3	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	5.30	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195243 (US9212153, 308,Ex. 257) Show SMILES COC1CCC2(Cc3ccc(cc3C22NC(N)N(CCN(C)S(C)(=O)=O)C2=O)C#CC2CC2)CC1 Show InChI InChI=1S/C26H36N4O4S/c1-29(35(3,32)33)14-15-30-23(31)26(28-24(30)27)22-16-19(7-6-18-4-5-18)8-9-20(22)17-25(26)12-10-21(34-2)11-13-25/h8-9,16,18,21,24,28H,4-5,10-15,17,27H2,1-3H3	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	9.30	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195244 (US9212153, 309,Ex. 258) Show SMILES COCCN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#CC1CC1 Show InChI InChI=1S/C25H31N3O3/c1-30-14-13-28-22(29)25(27-23(28)26)21-15-18(6-5-17-3-4-17)7-8-19(21)16-24(25)11-9-20(31-2)10-12-24/h7-8,15,17,20H,3-4,9-14,16H2,1-2H3,(H2,26,27)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	9.20	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195245 (US9212153, 310,Ex. 259) Show SMILES COCCN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#N Show InChI InChI=1S/C21H26N4O3/c1-27-10-9-25-18(26)21(24-19(25)23)17-11-14(13-22)3-4-15(17)12-20(21)7-5-16(28-2)6-8-20/h3-4,11,16H,5-10,12H2,1-2H3,(H2,23,24)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	48.9	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195246 (US10336717, Compound 311 | US9212153, 311,Ex. 260) Show SMILES COCCN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)-c1cccc(c1)C#N Show InChI InChI=1S/C27H30N4O3/c1-33-13-12-31-24(32)27(30-25(31)29)23-15-20(19-5-3-4-18(14-19)17-28)6-7-21(23)16-26(27)10-8-22(34-2)9-11-26/h3-7,14-15,22H,8-13,16H2,1-2H3,(H2,29,30)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	7.40	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195247 (US9212153, 312,Ex. 261) Show SMILES COC1CCC2(Cc3ccc(CCC4CC4)cc3C22NC(N)N(Cc3cccc(NS(C)(=O)=O)c3)C2=O)CC1 Show InChI InChI=1S/C30H40N4O4S/c1-38-25-12-14-29(15-13-25)18-23-11-10-21(9-8-20-6-7-20)17-26(23)30(29)27(35)34(28(31)32-30)19-22-4-3-5-24(16-22)33-39(2,36)37/h3-5,10-11,16-17,20,25,28,32-33H,6-9,12-15,18-19,31H2,1-2H3	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	35.2	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195248 (US9212153, 313,Ex. 262) Show SMILES COC1CCC2(Cc3ccc(CCC4CC4)cc3C22NC(N)N(CCN(C)C)C2=O)CC1 Show InChI InChI=1S/C26H40N4O2/c1-29(2)14-15-30-23(31)26(28-24(30)27)22-16-19(7-6-18-4-5-18)8-9-20(22)17-25(26)12-10-21(32-3)11-13-25/h8-9,16,18,21,24,28H,4-7,10-15,17,27H2,1-3H3	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	12.3	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195249 (US9212153, 314,Ex. 263) Show SMILES COC1CCC2(Cc3ccc(CCC4CC4)cc3C22NC(N)N(Cc3ncco3)C2=O)CC1 Show InChI InChI=1S/C26H34N4O3/c1-32-20-8-10-25(11-9-20)15-19-7-6-18(5-4-17-2-3-17)14-21(19)26(25)23(31)30(24(27)29-26)16-22-28-12-13-33-22/h6-7,12-14,17,20,24,29H,2-5,8-11,15-16,27H2,1H3	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	11.2	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195250 (US9212153, 315,Ex. 264) Show SMILES COC1CCC2(Cc3ccc(CCC4CC4)cc3C22NC(N)N(Cc3ccccc3[N+]#[C-])C2=O)CC1 Show InChI InChI=1S/C30H36N4O2/c1-32-26-6-4-3-5-23(26)19-34-27(35)30(33-28(34)31)25-17-21(10-9-20-7-8-20)11-12-22(25)18-29(30)15-13-24(36-2)14-16-29/h3-6,11-12,17,20,24,28,33H,7-10,13-16,18-19,31H2,2H3	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	17.3	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195251 (US9212153, 316,Ex. 265) Show SMILES COC1CCC2(Cc3ccc(cc3C22NC(N)N(CCC(O)=O)C2=O)C#CC2CC2)CC1 Show InChI InChI=1S/C25H31N3O4/c1-32-19-8-11-24(12-9-19)15-18-7-6-17(5-4-16-2-3-16)14-20(18)25(24)22(31)28(23(26)27-25)13-10-21(29)30/h6-7,14,16,19,23,27H,2-3,8-13,15,26H2,1H3,(H,29,30)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	15.6	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195252 (US9212153, 317,Ex. 266) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3nncn3C)C2=O)C#CC2CC2)CC1 Show InChI InChI=1S/C26H30N6O2/c1-31-16-28-30-22(31)15-32-23(33)26(29-24(32)27)21-13-18(6-5-17-3-4-17)7-8-19(21)14-25(26)11-9-20(34-2)10-12-25/h7-8,13,16-17,20H,3-4,9-12,14-15H2,1-2H3,(H2,27,29)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	17	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195253 (US9212153, 318,Ex. 267) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(CC3CCO3)C2=O)C#CC2CC2)CC1 Show InChI InChI=1S/C26H31N3O3/c1-31-20-8-11-25(12-9-20)15-19-7-6-18(5-4-17-2-3-17)14-22(19)26(25)23(30)29(24(27)28-26)16-21-10-13-32-21/h6-7,14,17,20-21H,2-3,8-13,15-16H2,1H3,(H2,27,28)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	7.30	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195255 (US9212153, 319,Ex. 268) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(CC3CCO3)C2=O)-c2cncc(F)c2)CC1 Show InChI InChI=1S/C26H29FN4O3/c1-33-20-4-7-25(8-5-20)12-17-3-2-16(18-10-19(27)14-29-13-18)11-22(17)26(25)23(32)31(24(28)30-26)15-21-6-9-34-21/h2-3,10-11,13-14,20-21H,4-9,12,15H2,1H3,(H2,28,30)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	13.7	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195257 (US9212153, 321,Ex. 270) Show SMILES CCC(C)N1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#CC1CC1 Show InChI InChI=1S/C26H33N3O2/c1-4-17(2)29-23(30)26(28-24(29)27)22-15-19(8-7-18-5-6-18)9-10-20(22)16-25(26)13-11-21(31-3)12-14-25/h9-10,15,17-18,21H,4-6,11-14,16H2,1-3H3,(H2,27,28)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	22.2	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195485 (US9212153, 322,Ex. 271) Show SMILES CCCN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#CC1CC1 Show InChI InChI=1S/C25H31N3O2/c1-3-14-28-22(29)25(27-23(28)26)21-15-18(7-6-17-4-5-17)8-9-19(21)16-24(25)12-10-20(30-2)11-13-24/h8-9,15,17,20H,3-5,10-14,16H2,1-2H3,(H2,26,27)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	5.20	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195258 (US9212153, 323,Ex. 272) Show SMILES CCCCN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#CC1CC1 Show InChI InChI=1S/C26H33N3O2/c1-3-4-15-29-23(30)26(28-24(29)27)22-16-19(8-7-18-5-6-18)9-10-20(22)17-25(26)13-11-21(31-2)12-14-25/h9-10,16,18,21H,3-6,11-15,17H2,1-2H3,(H2,27,28)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	7.10	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195259 (US9212153, 324,Ex. 273) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3cccc(c3)-c3nccs3)C2=O)C#CC2CC2)CC1 Show InChI InChI=1S/C32H32N4O2S/c1-38-26-11-13-31(14-12-26)19-25-10-9-22(8-7-21-5-6-21)18-27(25)32(31)29(37)36(30(33)35-32)20-23-3-2-4-24(17-23)28-34-15-16-39-28/h2-4,9-10,15-18,21,26H,5-6,11-14,19-20H2,1H3,(H2,33,35)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	10.3	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195260 (US9212153, 325,Ex. 274) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(CCN(C)C)C2=O)C#CC2CC2)CC1 Show InChI InChI=1S/C26H34N4O2/c1-29(2)14-15-30-23(31)26(28-24(30)27)22-16-19(7-6-18-4-5-18)8-9-20(22)17-25(26)12-10-21(32-3)11-13-25/h8-9,16,18,21H,4-5,10-15,17H2,1-3H3,(H2,27,28)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195261 (US9212153, 326,Ex. 275) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(CCC(F)(F)F)C2=O)C#CC2CC2)CC1 Show InChI InChI=1S/C25H28F3N3O2/c1-33-19-8-10-23(11-9-19)15-18-7-6-17(5-4-16-2-3-16)14-20(18)25(23)21(32)31(22(29)30-25)13-12-24(26,27)28/h6-7,14,16,19H,2-3,8-13,15H2,1H3,(H2,29,30)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	16.1	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195262 (US9212153, 327,Ex. 276) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3cnc4ccccc4n3)C2=O)C#CC2CC2)CC1 Show InChI InChI=1S/C31H31N5O2/c1-38-24-12-14-30(15-13-24)17-22-11-10-21(9-8-20-6-7-20)16-25(22)31(30)28(37)36(29(32)35-31)19-23-18-33-26-4-2-3-5-27(26)34-23/h2-5,10-11,16,18,20,24H,6-7,12-15,17,19H2,1H3,(H2,32,35)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	5.40	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195263 (US9212153, 328,Ex. 277) Show SMILES CO[C@@H](CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#CC1CC1)c1ccccc1 Show InChI InChI=1S/C31H35N3O3/c1-36-25-14-16-30(17-15-25)19-24-13-12-22(11-10-21-8-9-21)18-26(24)31(30)28(35)34(29(32)33-31)20-27(37-2)23-6-4-3-5-7-23/h3-7,12-13,18,21,25,27H,8-9,14-17,19-20H2,1-2H3,(H2,32,33)/t25?,27-,30?,31?/m0/s1	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195264 (US9212153, 329,Ex. 278) Show SMILES COCCCN1C(N)=NC2(C1=O)c1cc(CCC3CC3)ccc1CC21CCC(CC1)OC Show InChI InChI=1S/C26H37N3O3/c1-31-15-3-14-29-23(30)26(28-24(29)27)22-16-19(7-6-18-4-5-18)8-9-20(22)17-25(26)12-10-21(32-2)11-13-25/h8-9,16,18,21H,3-7,10-15,17H2,1-2H3,(H2,27,28)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	7.40	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195265 (US9212153, 330,Ex. 279) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(CC3CCN(C)C3)C2=O)C#CC2CC2)CC1 Show InChI InChI=1S/C28H36N4O2/c1-31-14-11-21(17-31)18-32-25(33)28(30-26(32)29)24-15-20(6-5-19-3-4-19)7-8-22(24)16-27(28)12-9-23(34-2)10-13-27/h7-8,15,19,21,23H,3-4,9-14,16-18H2,1-2H3,(H2,29,30)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	24	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195266 (US10336717, Compound 332 | US9212153, 331,Ex. 280) Show SMILES COC1CCC2(Cc3ccc(Br)cc3C22N=C(N)N(CC3CCCO3)C2=O)CC1 Show InChI InChI=1S/C22H28BrN3O3/c1-28-16-6-8-21(9-7-16)12-14-4-5-15(23)11-18(14)22(21)19(27)26(20(24)25-22)13-17-3-2-10-29-17/h4-5,11,16-17H,2-3,6-10,12-13H2,1H3,(H2,24,25)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	30.9	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195484 (US9212153, 332,Ex. 281) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(CC3CCCO3)C2=O)C#N)CC1 Show InChI InChI=1S/C23H28N4O3/c1-29-17-6-8-22(9-7-17)12-16-5-4-15(13-24)11-19(16)23(22)20(28)27(21(25)26-23)14-18-3-2-10-30-18/h4-5,11,17-18H,2-3,6-10,12,14H2,1H3,(H2,25,26)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	34.9	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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
Beta-secretase 1 (aa 1-458) (Homo sapiens (Human))	BDBM195267 (US9212153, 333,Ex. 282) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(CC3CCCO3)C2=O)C#CC2CC2)CC1 Show InChI InChI=1S/C27H33N3O3/c1-32-21-10-12-26(13-11-21)16-20-9-8-19(7-6-18-4-5-18)15-23(20)27(26)24(31)30(25(28)29-27)17-22-3-2-14-33-22/h8-9,15,18,21-22H,2-5,10-14,16-17H2,1H3,(H2,28,29)	PDB MMDB B.MOAD GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	11.6	n/a	n/a	n/a	n/a	4.4	n/a
Vitae Pharmaceuticals Inc 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

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