Compile Data Set for Download or QSAR

Found 549 hits Enz. Inhib. hit(s) with all data for entry = 3905   

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))	BDBM195118 (US10336717, Compound 178 | US9212153, 178,Ex. 139) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2ccc(F)c(Cl)c2)CC1 |t:16,(9.19,-7.16,;8.45,-8.44,;6.97,-8.44,;6.24,-7.16,;4.76,-7.16,;4.02,-8.44,;3.11,-9.68,;1.65,-9.21,;.31,-9.98,;-1.02,-9.21,;-1.02,-7.67,;.31,-6.9,;1.65,-7.67,;3.11,-7.19,;1.86,-6.29,;2.34,-4.82,;1.57,-3.49,;3.88,-4.82,;4.65,-3.49,;4.36,-6.29,;5.69,-7.06,;-2.35,-6.9,;-3.69,-7.67,;-5.02,-6.9,;-5.02,-5.36,;-6.36,-4.59,;-3.69,-4.59,;-3.69,-3.05,;-2.35,-5.36,;4.76,-9.72,;6.23,-9.72,)| Show InChI InChI=1S/C24H25ClFN3O2/c1-29-21(30)24(28-22(29)27)18-11-14(15-5-6-20(26)19(25)12-15)3-4-16(18)13-23(24)9-7-17(31-2)8-10-23/h3-6,11-12,17H,7-10,13H2,1-2H3,(H2,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195133 (US10336717, Compound 193 | US9212153, 193,Ex. 154) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cc(Cl)cc(c2)C#N)CC1 |t:16| Show InChI InChI=1S/C25H25ClN4O2/c1-30-22(31)25(29-23(30)28)21-12-16(18-9-15(14-27)10-19(26)11-18)3-4-17(21)13-24(25)7-5-20(32-2)6-8-24/h3-4,9-12,20H,5-8,13H2,1-2H3,(H2,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195132 (US10336717, Compound 192 | US9212153, 192,Ex. 153) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cc(F)cc(c2)C#N)CC1 |t:16| Show InChI InChI=1S/C25H25FN4O2/c1-30-22(31)25(29-23(30)28)21-12-16(18-9-15(14-27)10-19(26)11-18)3-4-17(21)13-24(25)7-5-20(32-2)6-8-24/h3-4,9-12,20H,5-8,13H2,1-2H3,(H2,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	0.960	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195123 (US10336717, Compound 183 | US9212153, 183,Ex. 144) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cc(F)cc(F)c2)CC1 |t:16| Show InChI InChI=1S/C24H25F2N3O2/c1-29-21(30)24(28-22(29)27)20-11-14(16-9-17(25)12-18(26)10-16)3-4-15(20)13-23(24)7-5-19(31-2)6-8-23/h3-4,9-12,19H,5-8,13H2,1-2H3,(H2,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM403903 (US10336717, Compound 180) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cc(cc(c2)C#N)C#N)CC1 |t:16,(9.67,-7.71,;8.89,-9.03,;7.35,-9.02,;6.59,-7.68,;5.05,-7.67,;4.27,-9,;3.37,-7.75,;1.9,-8.22,;.57,-7.44,;-.77,-8.2,;-.78,-9.74,;.55,-10.52,;1.89,-9.76,;3.35,-10.24,;2.44,-11.48,;3.34,-12.73,;2.85,-14.2,;4.8,-12.27,;6.04,-13.18,;4.81,-10.73,;6.07,-9.83,;-2.11,-10.5,;-2.12,-12.04,;-3.46,-12.8,;-4.79,-12.02,;-4.78,-10.48,;-3.44,-9.72,;-6.11,-9.7,;-7.44,-8.92,;-3.47,-14.34,;-3.48,-15.88,;5.09,-10.13,;6.57,-10.35,)| Show InChI InChI=1S/C26H25N5O2/c1-31-23(32)26(30-24(31)29)22-12-18(20-10-16(14-27)9-17(11-20)15-28)3-4-19(22)13-25(26)7-5-21(33-2)6-8-25/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,29,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195379 (US10336717, Compound 463 | US9212153, 463,Ex. 397) Show SMILES CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2noc(C)c2C1)-c1cc(F)cc(Cl)c1 |c:3| Show InChI InChI=1S/C25H22ClFN4O2/c1-13-19-12-24(6-5-21(19)30-33-13)11-15-4-3-14(16-7-17(26)10-18(27)8-16)9-20(15)25(24)22(32)31(2)23(28)29-25/h3-4,7-10H,5-6,11-12H2,1-2H3,(H2,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM404165 (US10336717, Compound 465) Show SMILES CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2noc(C)c2C1)-c1cccc(Cl)c1 |c:3| Show InChI InChI=1S/C25H23ClN4O2/c1-14-19-13-24(9-8-21(19)29-32-14)12-17-7-6-16(15-4-3-5-18(26)10-15)11-20(17)25(24)22(31)30(2)23(27)28-25/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM113278 (US10336717, Compound 418 | US8633212, 56 | US92121...) Show SMILES CN1C(N)=NC2(C1=O)c1cc(Br)ccc1CC21CCc2ccccc2CC1 |c:3| Show InChI InChI=1S/C22H22BrN3O/c1-26-19(27)22(25-20(26)24)18-12-17(23)7-6-16(18)13-21(22)10-8-14-4-2-3-5-15(14)9-11-21/h2-7,12H,8-11,13H2,1H3,(H2,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195378 (US10336717, Compound 462 | US9212153, 462,Ex. 396 ...) Show SMILES CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2noc(C)c2C1)-c1cccc(c1)C#N |c:3| Show InChI InChI=1S/C26H23N5O2/c1-15-20-13-25(9-8-22(20)30-33-15)12-19-7-6-18(17-5-3-4-16(10-17)14-27)11-21(19)26(25)23(32)31(2)24(28)29-26/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195117 (US10336717, Compound 177 | US9212153, 177,Ex. 138) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccc(Cl)c2)CC1 |t:16| Show InChI InChI=1S/C24H26ClN3O2/c1-28-21(29)24(27-22(28)26)20-13-16(15-4-3-5-18(25)12-15)6-7-17(20)14-23(24)10-8-19(30-2)9-11-23/h3-7,12-13,19H,8-11,14H2,1-2H3,(H2,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM404041 (US10336717, Compound 333 | US10336717, Compound 33...) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(SCC3CCCO3)N(CC3CCCO3)C2=O)C#CC2CC2)CC1 |t:16,(4.56,20.19,;3.02,20.19,;2.25,21.52,;.92,20.75,;-.17,21.83,;-1.67,22.21,;-2.57,20.96,;-4.04,21.44,;-5.37,20.67,;-6.71,21.44,;-6.71,22.98,;-5.37,23.75,;-4.04,22.98,;-2.57,23.45,;-3.48,24.7,;-2.57,25.95,;-2.97,27.43,;-4.46,27.83,;-5.55,26.74,;-5.55,25.2,;-7.01,24.73,;-7.92,25.97,;-7.01,27.22,;-1.11,25.47,;.23,26.24,;1.56,25.47,;2.04,24.01,;3.57,24.01,;4.05,25.47,;2.8,26.38,;-1.11,23.93,;.38,23.53,;-8.04,23.75,;-9.37,24.52,;-10.71,25.29,;-11.48,26.62,;-12.25,25.29,;-.33,22.98,;.76,21.83,)| Show InChI InChI=1S/C32H40N2O4S/c1-36-25-12-14-31(15-13-25)19-24-11-10-23(9-8-22-6-7-22)18-28(24)32(31)29(35)34(20-26-4-2-16-37-26)30(33-32)39-21-27-5-3-17-38-27/h10-11,18,22,25-27H,2-7,12-17,19-21H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195128 (US10336717, Compound 188 | US9212153, 188,Ex. 149) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cncc(F)c2)CC1 |t:16,(9.98,-8.72,;8.65,-9.49,;7.31,-8.72,;6.22,-9.81,;4.88,-9.05,;3.34,-9.05,;2.44,-10.29,;.97,-9.82,;-.36,-10.59,;-1.69,-9.82,;-1.69,-8.28,;-.36,-7.51,;.97,-8.28,;2.44,-7.8,;1.19,-6.9,;1.67,-5.43,;.9,-4.1,;3.21,-5.43,;3.98,-4.1,;3.69,-6.9,;5.02,-7.67,;-3.03,-7.51,;-3.03,-5.97,;-4.36,-5.2,;-5.69,-5.97,;-5.69,-7.51,;-7.03,-8.28,;-4.36,-8.28,;4.43,-7.96,;5.77,-8.72,)| Show InChI InChI=1S/C23H25FN4O2/c1-28-20(29)23(27-21(28)25)19-10-14(16-9-17(24)13-26-12-16)3-4-15(19)11-22(23)7-5-18(30-2)6-8-22/h3-4,9-10,12-13,18H,5-8,11H2,1-2H3,(H2,25,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195093 (US10336717, Compound 142 | US9212153, 142,Ex. 107) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3ccccc3)C2=O)C#CC2CC2)CC1 |t:16,(6.47,-3.09,;5.14,-3.86,;3.8,-3.09,;2.72,-4.18,;1.38,-3.41,;-.16,-3.41,;-1.07,-4.66,;-2.53,-4.18,;-3.87,-4.95,;-5.2,-4.18,;-5.2,-2.64,;-3.87,-1.87,;-2.53,-2.64,;-1.07,-2.17,;-1.97,-.92,;-1.07,.32,;-1.47,1.81,;.4,-.15,;1.49,.94,;2.97,.54,;3.37,-.95,;4.86,-1.35,;5.95,-.26,;5.55,1.23,;4.06,1.63,;.4,-1.69,;1.88,-2.09,;-6.53,-1.87,;-7.87,-1.1,;-9.2,-.33,;-10.74,-.33,;-9.97,1,;.93,-2.33,;2.26,-3.09,)| Show InChI InChI=1S/C29H31N3O2/c1-34-24-13-15-28(16-14-24)18-23-12-11-21(10-9-20-7-8-20)17-25(23)29(28)26(33)32(27(30)31-29)19-22-5-3-2-4-6-22/h2-6,11-12,17,20,24H,7-8,13-16,18-19H2,1H3,(H2,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195520 (US10336717, Compound 245 | US9212153, 246,Ex. 199) Show SMILES COC1CCC2(Cc3ccc(OCC4CC4)cc3[C@@]22N=C(N)N(C)C2=O)CC1 |r,wU:18.21,t:22,(5.61,-4.4,;4.12,-4.8,;3.03,-3.71,;1.69,-4.48,;.62,-3.37,;-.88,-2.99,;-1.78,-4.24,;-3.25,-3.76,;-4.58,-4.53,;-5.92,-3.76,;-5.92,-2.22,;-7.25,-1.45,;-8.58,-2.22,;-9.92,-1.45,;-10.69,-.12,;-11.46,-1.45,;-4.58,-1.45,;-3.25,-2.22,;-1.78,-1.75,;-2.69,-.5,;-1.78,.74,;-2.18,2.23,;-.32,.27,;1.02,1.04,;-.32,-1.27,;1.02,-2.04,;.46,-2.22,;1.53,-3.33,)| Show InChI InChI=1S/C22H29N3O3/c1-25-19(26)22(24-20(25)23)18-11-17(28-13-14-3-4-14)6-5-15(18)12-21(22)9-7-16(27-2)8-10-21/h5-6,11,14,16H,3-4,7-10,12-13H2,1-2H3,(H2,23,24)/t16?,21?,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM113298 (US10336717, Compound 76 | US8633212, 76 | US921215...) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CC2CC2)CC1 |t:16,(8.4,-1.61,;7.47,-2.84,;5.94,-2.65,;4.45,-3.05,;3.67,-1.72,;2.33,-.97,;1.42,-2.21,;-.04,-1.74,;-1.37,-2.51,;-2.71,-1.74,;-2.71,-.2,;-1.37,.57,;-.04,-.2,;1.42,.28,;.18,1.18,;.65,2.65,;-.12,3.98,;2.19,2.65,;2.96,3.98,;2.67,1.18,;4,.41,;-4.04,.57,;-5.38,1.34,;-6.71,2.11,;-7.48,3.45,;-8.25,2.11,;3.82,-.57,;4.59,-1.9,)| Show InChI InChI=1S/C23H27N3O2/c1-26-20(27)23(25-21(26)24)19-13-16(6-5-15-3-4-15)7-8-17(19)14-22(23)11-9-18(28-2)10-12-22/h7-8,13,15,18H,3-4,9-12,14H2,1-2H3,(H2,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195392 (US10336717, Compound 478 | US9212153, 478,Ex. 409) Show SMILES COC1CCC2(Cc3ccc(cc3[C@]22N=C(N)N(C)C2=O)C#CC2CC2)CC1 |r,wD:13.15,t:16,(9.57,-18.81,;8.23,-18.06,;8.2,-16.52,;6.71,-16.92,;5.94,-15.59,;4.59,-14.85,;3.69,-16.09,;2.22,-15.62,;.89,-16.39,;-.45,-15.62,;-.45,-14.08,;.89,-13.31,;2.22,-14.08,;3.69,-13.6,;2.44,-12.69,;2.92,-11.23,;2.15,-9.9,;4.46,-11.23,;5.23,-9.9,;4.93,-12.69,;6.27,-13.46,;-1.78,-13.31,;-3.11,-12.54,;-4.45,-11.77,;-5.22,-10.43,;-5.99,-11.77,;6.08,-14.45,;6.86,-15.78,)| Show InChI InChI=1S/C23H27N3O2/c1-26-20(27)23(25-21(26)24)19-13-16(6-5-15-3-4-15)7-8-17(19)14-22(23)11-9-18(28-2)10-12-22/h7-8,13,15,18H,3-4,9-12,14H2,1-2H3,(H2,24,25)/t18?,22?,23-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM404041 (US10336717, Compound 333 | US10336717, Compound 33...) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(SCC3CCCO3)N(CC3CCCO3)C2=O)C#CC2CC2)CC1 |t:16,(4.56,20.19,;3.02,20.19,;2.25,21.52,;.92,20.75,;-.17,21.83,;-1.67,22.21,;-2.57,20.96,;-4.04,21.44,;-5.37,20.67,;-6.71,21.44,;-6.71,22.98,;-5.37,23.75,;-4.04,22.98,;-2.57,23.45,;-3.48,24.7,;-2.57,25.95,;-2.97,27.43,;-4.46,27.83,;-5.55,26.74,;-5.55,25.2,;-7.01,24.73,;-7.92,25.97,;-7.01,27.22,;-1.11,25.47,;.23,26.24,;1.56,25.47,;2.04,24.01,;3.57,24.01,;4.05,25.47,;2.8,26.38,;-1.11,23.93,;.38,23.53,;-8.04,23.75,;-9.37,24.52,;-10.71,25.29,;-11.48,26.62,;-12.25,25.29,;-.33,22.98,;.76,21.83,)| Show InChI InChI=1S/C32H40N2O4S/c1-36-25-12-14-31(15-13-25)19-24-11-10-23(9-8-22-6-7-22)18-28(24)32(31)29(35)34(20-26-4-2-16-37-26)30(33-32)39-21-27-5-3-17-38-27/h10-11,18,22,25-27H,2-7,12-17,19-21H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM403872 (US10336717, Compound 147) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(SC)N(C)C2=O)C#CC2CCCC2)CC1 |t:16,(7.49,-17.1,;6.16,-17.87,;4.82,-17.1,;3.49,-17.87,;2.4,-16.79,;.9,-16.42,;-0,-17.66,;-1.47,-17.19,;-2.8,-17.96,;-4.14,-17.19,;-4.14,-15.65,;-2.8,-14.88,;-1.47,-15.65,;-0,-15.17,;-.91,-13.93,;-0,-12.68,;-.4,-11.19,;.69,-10.1,;1.46,-13.16,;2.79,-12.39,;1.46,-14.7,;2.79,-15.47,;-5.47,-14.88,;-6.8,-14.11,;-8.14,-13.34,;-8.14,-11.8,;-9.6,-11.32,;-10.51,-12.57,;-9.6,-13.81,;2.24,-15.65,;3.33,-16.79,)| Show InChI InChI=1S/C26H32N2O2S/c1-28-23(29)26(27-24(28)31-3)22-16-19(9-8-18-6-4-5-7-18)10-11-20(22)17-25(26)14-12-21(30-2)13-15-25/h10-11,16,18,21H,4-7,12-15,17H2,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195536 (US10336717, Compound 523 | US9212153, 522,Ex. 420) Show SMILES CN1C(N)=N[C@]2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC(F)F)C#CC1CC1 |r,wU:5.4,wD:15.16,18.24,c:3,(2.1,4.25,;1.33,2.92,;-.21,2.92,;-.98,4.25,;-.68,1.45,;.56,.55,;1.81,1.45,;3.14,2.22,;-.9,.07,;-2.24,.84,;-3.57,.07,;-3.57,-1.47,;-2.24,-2.24,;-.9,-1.47,;.56,-1.94,;1.47,-.7,;2.24,.63,;3.78,.63,;4.55,-.7,;3.78,-2.03,;2.24,-2.03,;6.05,-.7,;6.82,-2.03,;6.05,-3.37,;8.36,-2.03,;-4.9,.84,;-6.24,1.61,;-7.57,2.38,;-8.34,3.71,;-9.11,2.38,)| Show InChI InChI=1S/C23H25F2N3O2/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,2-3,8-11,13H2,1H3,(H2,26,27)/t17-,22-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195506 (US10336717, Compound 99 | US9212153, 99,Ex. 65) Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCC(CC1)OC(F)F)C#CC1CC1 |c:4,(11.7,-9.34,;11.08,-10.74,;11.85,-12.08,;10.82,-13.22,;9.41,-12.59,;9.57,-11.06,;8.43,-10.03,;9.79,-14.37,;8.25,-14.37,;7.48,-15.7,;8.25,-17.03,;9.79,-17.03,;10.56,-15.7,;12.06,-15.38,;12.22,-13.85,;13.7,-13.42,;15.19,-13.85,;15.96,-12.51,;14.48,-12.94,;12.99,-12.51,;17.3,-13.28,;17.3,-14.44,;18.3,-15.02,;16.21,-15.53,;5.94,-15.7,;4.4,-15.7,;2.86,-15.7,;1.52,-14.93,;1.52,-16.47,)| Show InChI InChI=1S/C22H25F2N3O2/c1-27-20(25)26-22(29-27)18-12-15(5-4-14-2-3-14)6-7-16(18)13-21(22)10-8-17(9-11-21)28-19(23)24/h6-7,12,14,17,19H,2-3,8-11,13H2,1H3,(H2,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195418 (US10336717, Compound 1 | US9212153, 1) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cc(F)cc(Cl)c2)CC1 |c:20| Show InChI InChI=1S/C23H25ClFN3O2/c1-28-21(26)27-23(30-28)20-11-14(16-9-17(24)12-18(25)10-16)3-4-15(20)13-22(23)7-5-19(29-2)6-8-22/h3-4,9-12,19H,5-8,13H2,1-2H3,(H2,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195119 (US10336717, Compound 179 | US9212153, 179,Ex. 140) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2ccc(F)c(c2)C#N)CC1 |t:16| Show InChI InChI=1S/C25H25FN4O2/c1-30-22(31)25(29-23(30)28)20-12-16(15-5-6-21(26)18(11-15)14-27)3-4-17(20)13-24(25)9-7-19(32-2)8-10-24/h3-6,11-12,19H,7-10,13H2,1-2H3,(H2,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195127 (US10336717, Compound 187 | US9212153, 187,Ex. 148) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cncc(Cl)c2)CC1 |t:16,(9.99,-7.21,;8.5,-7.61,;7.41,-6.52,;6.08,-7.29,;4.99,-6.21,;3.49,-5.83,;2.59,-7.08,;1.12,-6.6,;-.21,-7.37,;-1.55,-6.6,;-1.55,-5.06,;-.21,-4.29,;1.12,-5.06,;2.59,-4.59,;1.68,-3.34,;2.59,-2.09,;1.82,-.76,;4.05,-2.57,;5.38,-1.8,;4.05,-4.11,;5.59,-4.11,;-2.88,-4.29,;-2.88,-2.75,;-4.21,-1.98,;-5.55,-2.75,;-5.55,-4.29,;-6.88,-5.06,;-4.21,-5.06,;4.83,-5.06,;5.92,-6.21,)| Show InChI InChI=1S/C23H25ClN4O2/c1-28-20(29)23(27-21(28)25)19-10-14(16-9-17(24)13-26-12-16)3-4-15(19)11-22(23)7-5-18(30-2)6-8-22/h3-4,9-10,12-13,18H,5-8,11H2,1-2H3,(H2,25,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195125 (US10336717, Compound 185 | US9212153, 185,Ex. 146) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cncc(c2)C(F)(F)F)CC1 |t:16,(10.04,-6.62,;8.71,-7.39,;7.37,-6.62,;6.29,-7.71,;4.95,-6.94,;3.41,-6.94,;2.5,-8.19,;1.04,-7.71,;-.3,-8.48,;-1.63,-7.71,;-1.63,-6.17,;-.3,-5.4,;1.04,-6.17,;2.5,-5.7,;1.6,-4.45,;2.5,-3.21,;1.73,-1.87,;3.97,-3.68,;5.3,-2.91,;3.97,-5.22,;5.51,-5.22,;-2.96,-5.4,;-2.96,-3.86,;-4.3,-3.09,;-5.63,-3.86,;-5.63,-5.4,;-4.3,-6.17,;-6.96,-6.17,;-8.3,-5.4,;-8.05,-7.26,;-6.57,-7.66,;4.5,-5.86,;5.84,-6.62,)| Show InChI InChI=1S/C24H25F3N4O2/c1-31-20(32)23(30-21(31)28)19-10-14(16-9-17(13-29-12-16)24(25,26)27)3-4-15(19)11-22(23)7-5-18(33-2)6-8-22/h3-4,9-10,12-13,18H,5-8,11H2,1-2H3,(H2,28,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM404167 (US10336717, Compound 467) Show SMILES CSC1=NC2(C(=O)N1C)c1cc(ccc1CC21CCc2noc(C)c2C1)C#CC1CC1 |t:2| Show InChI InChI=1S/C25H25N3O2S/c1-15-19-14-24(11-10-21(19)27-30-15)13-18-9-8-17(7-6-16-4-5-16)12-20(18)25(24)22(29)28(2)23(26-25)31-3/h8-9,12,16H,4-5,10-11,13-14H2,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195129 (US10336717, Compound 189 | US9212153, 189,Ex. 150) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccnc2F)CC1 |t:16,(9.99,-7.28,;8.5,-7.68,;7.41,-6.59,;6.08,-7.36,;4.99,-6.27,;3.49,-5.9,;3.02,-7.37,;1.48,-7.37,;.45,-8.51,;-1.06,-8.19,;-1.54,-6.73,;-.51,-5.58,;1,-5.9,;2.25,-5,;1,-4.09,;1.48,-2.63,;.71,-1.29,;3.02,-2.63,;3.79,-1.29,;3.49,-4.09,;5.03,-4.09,;-2.87,-5.96,;-4.2,-6.73,;-5.54,-5.96,;-5.54,-4.42,;-4.2,-3.65,;-2.87,-4.42,;-1.54,-3.65,;4.83,-5.13,;5.92,-6.27,)| Show InChI InChI=1S/C23H25FN4O2/c1-28-20(29)23(27-21(28)25)18-12-14(17-4-3-11-26-19(17)24)5-6-15(18)13-22(23)9-7-16(30-2)8-10-22/h3-6,11-12,16H,7-10,13H2,1-2H3,(H2,25,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM403875 (US10336717, Compound 150) Show SMILES CSC1=NC2(C(=O)N1C)c1cc(ccc1CC21CCC(O)CC1)C#CC1CC1 |t:2,(-5.1,-14.53,;-3.61,-14.14,;-2.52,-15.22,;-3,-16.69,;-1.75,-17.59,;-.51,-16.69,;.83,-17.46,;-.98,-15.22,;-.21,-13.89,;-3.22,-18.07,;-4.55,-17.3,;-5.88,-18.07,;-5.88,-19.61,;-4.55,-20.38,;-3.22,-19.61,;-1.75,-20.09,;-.85,-18.84,;.69,-18.84,;2.03,-19.6,;3.12,-18.51,;3.89,-19.85,;1.58,-18.51,;.24,-17.75,;-7.22,-17.3,;-8.55,-16.53,;-9.89,-15.76,;-10.66,-14.43,;-11.43,-15.76,)| Show InChI InChI=1S/C23H26N2O2S/c1-25-20(27)23(24-21(25)28-2)19-13-16(6-5-15-3-4-15)7-8-17(19)14-22(23)11-9-18(26)10-12-22/h7-8,13,15,18,26H,3-4,9-12,14H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195151 (US10336717, Compound 205 | US9212153, 214,Ex. 173) Show SMILES COC1CCC2(Cc3ccc(Br)cc3C22N=C(N)N(C)C2=O)CC1 |t:17,(3.7,2.93,;2.37,2.16,;1.04,2.93,;-.07,1.86,;-1.39,2.67,;-2.93,2.67,;-3.83,1.43,;-5.3,1.9,;-6.63,1.13,;-7.96,1.9,;-7.96,3.44,;-9.3,4.21,;-6.63,4.21,;-5.3,3.44,;-3.83,3.92,;-5.08,4.82,;-4.69,6.35,;-5.61,7.58,;-3.06,6.29,;-2.29,7.62,;-2.59,4.82,;-1.1,4.42,;-1.82,3.74,;-.5,2.93,)| Show InChI InChI=1S/C18H22BrN3O2/c1-22-15(23)18(21-16(22)20)14-9-12(19)4-3-11(14)10-17(18)7-5-13(24-2)6-8-17/h3-4,9,13H,5-8,10H2,1-2H3,(H2,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195529 (US10336717, Compound 397 | US9212153, 397,Ex. 336) Show SMILES CN1C(N)=N[C@@]2(C1=O)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccnc1F |r,c:3| Show InChI InChI=1S/C27H25FN4O/c1-32-24(33)27(31-25(32)29)22-15-19(21-7-4-14-30-23(21)28)8-9-20(22)16-26(27)12-10-17-5-2-3-6-18(17)11-13-26/h2-9,14-15H,10-13,16H2,1H3,(H2,29,31)/t27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM404075 (US10336717, Compound 370) Show SMILES COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(CC3CCOC3)C2=O)CC1 |t:22,(5.41,-4.84,;3.92,-5.24,;2.84,-4.15,;1.75,-5.24,;.41,-4.48,;-1.13,-4.48,;-2.04,-5.72,;-3.5,-5.25,;-4.83,-6.02,;-6.17,-5.25,;-6.17,-3.71,;-7.5,-2.94,;-8.84,-3.71,;-10.17,-2.94,;-10.94,-1.6,;-11.71,-2.94,;-4.83,-2.94,;-3.5,-3.71,;-2.04,-3.23,;-3.28,-2.33,;-2.81,-.86,;-3.21,.63,;-1.27,-.86,;-.18,.23,;1.31,-.17,;1.79,-1.64,;3.33,-1.64,;3.8,-.17,;2.56,.73,;-.79,-2.33,;.54,-3.1,;-.04,-3.39,;1.3,-4.15,)| Show InChI InChI=1S/C27H37N3O3/c1-32-22-8-11-26(12-9-22)15-21-7-6-19(5-4-18-2-3-18)14-23(21)27(26)24(31)30(25(28)29-27)16-20-10-13-33-17-20/h6-7,14,18,20,22H,2-5,8-13,15-17H2,1H3,(H2,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195181 (US10336717, Compound 244 | US9212153, 244,Ex. 199) Show SMILES COC1CCC2(Cc3ccc(OCC4CC4)cc3C22N=C(N)N(C)C2=O)CC1 |t:22,(5.61,-4.4,;4.12,-4.8,;3.03,-3.71,;1.69,-4.48,;.62,-3.37,;-.88,-2.99,;-1.78,-4.24,;-3.25,-3.76,;-4.58,-4.53,;-5.92,-3.76,;-5.92,-2.22,;-7.25,-1.45,;-8.58,-2.22,;-9.92,-1.45,;-10.69,-.12,;-11.46,-1.45,;-4.58,-1.45,;-3.25,-2.22,;-1.78,-1.75,;-2.69,-.5,;-1.78,.74,;-2.18,2.23,;-.32,.27,;1.02,1.04,;-.32,-1.27,;1.02,-2.04,;.46,-2.22,;1.53,-3.33,)| Show InChI InChI=1S/C22H29N3O3/c1-25-19(26)22(24-20(25)23)18-11-17(28-13-14-3-4-14)6-5-15(18)12-21(22)9-7-16(27-2)8-10-21/h5-6,11,14,16H,3-4,7-10,12-13H2,1-2H3,(H2,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195419 (US10336717, Compound 2 | US9212153, 2) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |c:20| Show InChI InChI=1S/C24H25ClN4O2/c1-29-22(27)28-24(31-29)21-12-16(18-9-15(14-26)10-19(25)11-18)3-4-17(21)13-23(24)7-5-20(30-2)6-8-23/h3-4,9-12,20H,5-8,13H2,1-2H3,(H2,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195061 (US10336717, Compound 115 | US9212153, 115,Ex. 81) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)C#CC(F)(F)F)CC1 |c:20,(4.78,1.49,;3.44,.72,;2.11,1.49,;1.02,.4,;-.32,1.16,;-1.86,1.16,;-2.76,-.08,;-4.23,.39,;-5.56,-.38,;-6.89,.39,;-6.89,1.93,;-5.56,2.7,;-4.23,1.93,;-2.76,2.41,;-1.3,2.88,;-1.3,4.42,;-.05,5.33,;-2.76,4.9,;-3.53,6.23,;-3.67,3.65,;-8.23,2.7,;-9.56,3.47,;-10.89,4.24,;-10.89,5.78,;-12.23,5.01,;-11.98,3.15,;-.77,2.25,;.57,1.49,)| Show InChI InChI=1S/C20H22F3N3O2/c1-26-17(24)25-20(28-26)16-11-13(5-10-19(21,22)23)3-4-14(16)12-18(20)8-6-15(27-2)7-9-18/h3-4,11,15H,6-9,12H2,1-2H3,(H2,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM113392 (US10336717, Compound 578 | US8633212, 578 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(Oc4ccccc4)cc3[C@]22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,20.23,2.1,t:24,(7.88,-3.1,;7.11,-1.77,;5.57,-1.77,;4.8,-.43,;3.26,-.43,;2.49,-1.77,;1.59,-3.01,;.12,-2.54,;-1.21,-3.31,;-2.55,-2.54,;-2.55,-1,;-3.88,-.23,;-5.21,-1,;-6.55,-.23,;-7.88,-1,;-7.88,-2.54,;-6.55,-3.31,;-5.21,-2.54,;-1.21,-.23,;.12,-1,;1.59,-.52,;.12,-.04,;.12,1.5,;-1.21,2.27,;1.59,1.97,;2.36,3.31,;2.49,.73,;4.03,.73,;3.26,-3.1,;4.8,-3.1,)| Show InChI InChI=1S/C24H27N3O3/c1-27-21(28)24(26-22(27)25)20-14-19(30-18-6-4-3-5-7-18)9-8-16(20)15-23(24)12-10-17(29-2)11-13-23/h3-9,14,17H,10-13,15H2,1-2H3,(H2,25,26)/t17-,23-,24-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM404239 (US10336717, Compound 541) Show SMILES CCCSc1ccc2CC3(CCC(CC3)OC)C3(N=C(N)N(C)C3=O)c2c1 |t:19,(-14.45,4.83,;-13.12,5.6,;-11.79,4.83,;-10.45,5.6,;-9.12,4.83,;-9.12,3.29,;-7.79,2.52,;-6.45,3.29,;-4.99,2.82,;-4.08,4.06,;-2.59,3.69,;-1.49,2.6,;-.16,3.37,;-1.65,3.69,;-2.75,4.83,;.93,2.28,;2.42,2.68,;-4.99,5.31,;-5.89,6.55,;-4.99,7.8,;-5.76,9.13,;-3.52,7.32,;-2.19,8.09,;-3.52,5.78,;-2.19,5.01,;-6.45,4.83,;-7.79,5.6,)| Show InChI InChI=1S/C21H29N3O2S/c1-4-11-27-16-6-5-14-13-20(9-7-15(26-3)8-10-20)21(17(14)12-16)18(25)24(2)19(22)23-21/h5-6,12,15H,4,7-11,13H2,1-3H3,(H2,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM403754 (US10336717, Compound 4) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccc(c2)C#N)CC1 |t:16| Show InChI InChI=1S/C25H26N4O2/c1-29-22(30)25(28-23(29)27)21-13-18(17-5-3-4-16(12-17)15-26)6-7-19(21)14-24(25)10-8-20(31-2)9-11-24/h3-7,12-13,20H,8-11,14H2,1-2H3,(H2,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195158 (US10336717, Compound 224 | US9212153, 221,Ex. 179) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CCC(C)C)CC1 |t:16,(10.17,-10.97,;8.84,-11.74,;7.51,-10.97,;6.17,-11.74,;5.08,-10.6,;3.58,-10.28,;2.68,-11.53,;1.21,-11.05,;-.12,-11.82,;-1.45,-11.05,;-1.45,-9.51,;-.12,-8.74,;1.21,-9.51,;2.68,-9.04,;1.77,-7.79,;2.68,-6.55,;1.91,-5.21,;4.14,-7.02,;5.48,-6.25,;4.14,-8.56,;5.68,-8.56,;-2.79,-8.74,;-4.12,-7.97,;-5.45,-7.2,;-6.79,-7.97,;-8.12,-7.2,;-6.79,-9.51,;4.92,-9.51,;6.01,-10.6,)| Show InChI InChI=1S/C24H31N3O2/c1-16(2)6-5-7-17-8-9-18-15-23(12-10-19(29-4)11-13-23)24(20(18)14-17)21(28)27(3)22(25)26-24/h8-9,14,16,19H,6,10-13,15H2,1-4H3,(H2,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM404127 (US10336717, Compound 425) Show SMILES CN1C(=S)NC2(C1=O)c1cc(OCC3CC3)ccc1OC21CCc2ccccc2CC1 Show InChI InChI=1S/C25H26N2O3S/c1-27-22(28)25(26-23(27)31)20-14-19(29-15-16-6-7-16)8-9-21(20)30-24(25)12-10-17-4-2-3-5-18(17)11-13-24/h2-5,8-9,14,16H,6-7,10-13,15H2,1H3,(H,26,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	4.10	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195409 (US10336717, Compound 480 | US9212153, 480,Ex. 424) Show SMILES COC1CCC2(Cc3ccc(cc3[C@]22N=C(N)N(C)C2=O)-c2cc(Cl)cc(Cl)c2)CC1 |r,wD:13.15,t:16,(7.94,-3.29,;6.45,-3.69,;5.36,-2.6,;4.03,-3.37,;2.95,-2.26,;1.45,-1.89,;.55,-3.14,;-.92,-2.66,;-2.25,-3.43,;-3.58,-2.66,;-3.58,-1.12,;-2.25,-.35,;-.92,-1.12,;.55,-.65,;-.7,.26,;-.22,1.72,;-.99,3.06,;1.32,1.72,;2.09,3.06,;1.79,.26,;3.13,-.51,;-4.92,-.35,;-6.25,-1.12,;-7.58,-.35,;-8.92,-1.12,;-7.58,1.19,;-6.25,1.96,;-6.25,3.5,;-4.92,1.19,;2.79,-1.12,;3.87,-2.23,)| Show InChI InChI=1S/C24H25Cl2N3O2/c1-29-21(30)24(28-22(29)27)20-11-14(16-9-17(25)12-18(26)10-16)3-4-15(20)13-23(24)7-5-19(31-2)6-8-23/h3-4,9-12,19H,5-8,13H2,1-2H3,(H2,27,28)/t19?,23?,24-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM404014 (US10336717, Compound 305) Show SMILES COC1CCC2(Cc3ccc(cc3C22NC(=S)N(Cc3nnc(C)o3)C2=O)C#CC2CC2)CC1 |(5.8,-13.03,;4.32,-13.43,;3.23,-12.34,;2.14,-13.43,;.8,-12.67,;-.74,-12.67,;-1.65,-13.91,;-3.11,-13.44,;-4.44,-14.21,;-5.78,-13.44,;-5.78,-11.9,;-4.44,-11.13,;-3.11,-11.9,;-1.65,-11.42,;-2.55,-10.17,;-1.65,-8.93,;-2.42,-7.59,;-.18,-9.4,;.91,-8.32,;2.4,-8.71,;2.87,-10.18,;4.41,-10.18,;4.89,-8.71,;6.22,-7.94,;3.64,-7.81,;-.18,-10.94,;1.31,-11.34,;-7.11,-11.13,;-8.44,-10.36,;-9.78,-9.59,;-10.55,-8.25,;-11.32,-9.59,;.35,-11.58,;1.69,-12.34,)| Show InChI InChI=1S/C26H28N4O3S/c1-16-28-29-22(33-16)15-30-23(31)26(27-24(30)34)21-13-18(6-5-17-3-4-17)7-8-19(21)14-25(26)11-9-20(32-2)10-12-25/h7-8,13,17,20H,3-4,9-12,14-15H2,1-2H3,(H,27,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM113364 (US10336717, Compound 543 | US8633212, 543 | US9212...) Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(CC(=O)OC(C)C)C2=O)C#CC2CC2)CC1 |r,wD:5.5,2.1,t:16,(7.63,-3.61,;6.86,-2.27,;5.32,-2.27,;4.55,-.94,;3.01,-.94,;2.24,-2.27,;1.33,-3.52,;-.13,-3.04,;-1.47,-3.81,;-2.8,-3.04,;-2.8,-1.5,;-1.47,-.73,;-.13,-1.5,;1.33,-1.03,;.08,-.12,;.56,1.34,;-.21,2.68,;2.1,1.34,;3.19,2.43,;4.68,2.03,;5.08,.55,;5.77,3.12,;7.25,2.72,;8.34,3.81,;7.65,1.24,;2.58,-.12,;4.12,-.12,;-4.14,-.73,;-5.47,.04,;-6.8,.81,;-7.57,2.14,;-8.34,.81,;3.01,-3.61,;4.55,-3.61,)| Show InChI InChI=1S/C27H33N3O4/c1-17(2)34-23(31)16-30-24(32)27(29-25(30)28)22-14-19(7-6-18-4-5-18)8-9-20(22)15-26(27)12-10-21(33-3)11-13-26/h8-9,14,17-18,21H,4-5,10-13,15-16H2,1-3H3,(H2,28,29)/t21-,26-,27?	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195091 (US10336717, Compound 140 | US9212153, 140,Ex. 105) Show SMILES COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3ccccc3)C2=O)-c2cncc(F)c2)CC1 |t:16,(10.04,-5.86,;8.95,-6.95,;7.46,-6.55,;6.37,-7.64,;5.04,-6.88,;3.5,-6.88,;2.59,-8.13,;1.13,-7.65,;-.21,-8.42,;-1.54,-7.65,;-1.54,-6.11,;-.21,-5.34,;1.13,-6.11,;2.59,-5.63,;1.69,-4.39,;2.59,-3.14,;1.82,-1.81,;4.06,-3.62,;5.14,-2.53,;6.63,-2.93,;7.03,-4.42,;8.52,-4.81,;9.61,-3.73,;9.21,-2.24,;7.72,-1.84,;4.06,-5.16,;5.54,-5.56,;-2.87,-5.34,;-2.87,-3.7,;-4.3,-2.88,;-5.72,-3.7,;-5.72,-5.34,;-7.14,-6.16,;-4.3,-6.16,;4.59,-5.79,;5.92,-6.55,)| Show InChI InChI=1S/C29H29FN4O2/c1-36-24-9-11-28(12-10-24)15-21-8-7-20(22-13-23(30)17-32-16-22)14-25(21)29(28)26(35)34(27(31)33-29)18-19-5-3-2-4-6-19/h2-8,13-14,16-17,24H,9-12,15,18H2,1H3,(H2,31,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195422 (US10336717, Compound 5 | US9212153, 5) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(Cl)c2)CC1 |c:20| Show InChI InChI=1S/C23H26ClN3O2/c1-27-21(25)26-23(29-27)20-13-16(15-4-3-5-18(24)12-15)6-7-17(20)14-22(23)10-8-19(28-2)9-11-22/h3-7,12-13,19H,8-11,14H2,1-2H3,(H2,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM113225 (US10336717, Compound 3 | US8633212, 3) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)C#CC2CC2)CC1 |c:20,(8.43,-2.77,;6.89,-2.77,;6.12,-1.44,;5.03,-2.53,;3.69,-1.77,;2.15,-1.77,;1.25,-3.01,;-.22,-2.54,;-1.55,-3.31,;-2.89,-2.54,;-2.89,-1,;-1.55,-.23,;-.22,-1,;1.25,-.52,;2.15,.73,;1.25,1.97,;2.02,3.31,;-.22,1.5,;-1.55,2.27,;-.22,-.04,;-4.22,-.23,;-5.55,.54,;-6.89,1.31,;-7.66,2.65,;-8.43,1.31,;3.24,-.68,;4.58,-1.44,)| Show InChI InChI=1S/C22H27N3O2/c1-25-20(23)24-22(27-25)19-13-16(6-5-15-3-4-15)7-8-17(19)14-21(22)11-9-18(26-2)10-12-21/h7-8,13,15,18H,3-4,9-12,14H2,1-2H3,(H2,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM403827 (US10336717, Compound 100) Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCC(CC1)OC(F)F)-c1cccc(c1)C#N |c:4,(11.14,-6.42,;10.37,-7.76,;10.85,-9.22,;9.6,-10.13,;8.35,-9.22,;8.83,-7.76,;8.06,-6.42,;8.35,-11.03,;6.85,-10.71,;5.82,-11.86,;6.29,-13.32,;7.8,-13.64,;8.83,-12.5,;10.37,-12.5,;10.85,-11.03,;12.33,-10.61,;13.82,-11.03,;14.59,-9.7,;13.11,-10.12,;11.62,-9.7,;15.92,-10.47,;17.25,-9.7,;18.59,-10.47,;17.25,-8.16,;4.31,-11.54,;3.28,-12.68,;1.77,-12.36,;1.3,-10.9,;2.27,-9.67,;3.84,-10.07,;1.78,-8.22,;1.29,-6.76,)| Show InChI InChI=1S/C24H24F2N4O2/c1-30-22(28)29-24(32-30)20-12-17(16-4-2-3-15(11-16)14-27)5-6-18(20)13-23(24)9-7-19(8-10-23)31-21(25)26/h2-6,11-12,19,21H,7-10,13H2,1H3,(H2,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM404013 (US10336717, Compound 304) Show SMILES COC1CCC2(Cc3ccc(cc3C22NC(=S)N(CCC(=O)OC)C2=O)C#CC2CC2)CC1 |(5.62,-8.76,;4.08,-8.76,;3.31,-7.42,;1.91,-8.06,;.92,-6.87,;-.53,-6.35,;-1.43,-7.6,;-2.9,-7.12,;-4.23,-7.89,;-5.56,-7.12,;-5.56,-5.58,;-4.23,-4.81,;-2.9,-5.58,;-1.43,-5.11,;-2.34,-3.86,;-1.43,-2.61,;-2.2,-1.28,;.03,-3.09,;1.12,-2,;2.61,-2.4,;3.7,-1.31,;3.3,.18,;5.19,-1.71,;6.28,-.62,;.03,-4.63,;1.52,-5.03,;-6.9,-4.81,;-8.23,-4.04,;-9.56,-3.27,;-10.33,-1.94,;-11.1,-3.27,;.88,-5.72,;1.86,-6.9,)| Show InChI InChI=1S/C26H30N2O4S/c1-31-20-9-12-25(13-10-20)16-19-8-7-18(6-5-17-3-4-17)15-21(19)26(25)23(30)28(24(33)27-26)14-11-22(29)32-2/h7-8,15,17,20H,3-4,9-14,16H2,1-2H3,(H,27,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM403874 (US10336717, Compound 149) Show SMILES CCOC1CCC2(Cc3ccc(cc3C22N=C(SC)N(C)C2=O)C#CC2CC2)CC1 |t:17,(5.58,-34.15,;4.81,-32.81,;5.58,-31.48,;4.81,-30.15,;3.72,-31.24,;2.39,-30.47,;.85,-30.47,;-.06,-31.72,;-1.52,-31.24,;-2.86,-32.01,;-4.19,-31.24,;-4.19,-29.7,;-2.86,-28.93,;-1.52,-29.7,;-.06,-29.23,;-1.31,-28.32,;-.83,-26.86,;-1.92,-25.77,;-3.41,-26.17,;.71,-26.86,;1.48,-25.52,;1.19,-28.32,;2.52,-29.09,;-5.53,-28.93,;-6.86,-28.16,;-8.19,-27.39,;-8.96,-26.06,;-9.73,-27.39,;1.93,-29.38,;3.27,-30.15,)| Show InChI InChI=1S/C25H30N2O2S/c1-4-29-20-11-13-24(14-12-20)16-19-10-9-18(8-7-17-5-6-17)15-21(19)25(24)22(28)27(2)23(26-25)30-3/h9-10,15,17,20H,4-6,11-14,16H2,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195423 (US10336717, Compound 6 | US9212153, 6) Show SMILES COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cc(Cl)cc(Cl)c2)CC1 |c:20| Show InChI InChI=1S/C23H25Cl2N3O2/c1-28-21(26)27-23(30-28)20-11-14(16-9-17(24)12-18(25)10-16)3-4-15(20)13-22(23)7-5-19(29-2)6-8-22/h3-4,9-12,19H,5-8,13H2,1-2H3,(H2,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM403886 (US10336717, Compound 161) Show SMILES CO[C@H]1CCC2(Cc3ccc(cc3[C@]22N=C(N)N(C(C)C)C2=O)-c2cncc(c2)C(F)(F)F)CC1 |r,wU:2.1,wD:13.15,t:16,(19.28,-2.28,;19.9,-3.69,;19,-4.94,;17.51,-5.34,;16.73,-4.01,;15.4,-3.24,;14.5,-4.48,;13.03,-4.01,;11.7,-4.78,;10.36,-4.01,;10.36,-2.47,;11.7,-1.7,;13.03,-2.47,;14.5,-1.99,;13.59,-.74,;14.5,.5,;13.73,1.83,;15.96,.03,;17.05,1.11,;18.54,.72,;16.65,2.6,;15.96,-1.51,;17.45,-1.91,;9.03,-1.7,;9.03,-.16,;7.7,.61,;6.36,-.16,;6.36,-1.7,;7.7,-2.47,;5.03,-2.47,;3.7,-1.7,;5.03,-4.01,;3.7,-3.24,;16.89,-2.84,;17.67,-4.17,)| Show InChI InChI=1S/C26H29F3N4O2/c1-15(2)33-22(34)25(32-23(33)30)21-11-16(18-10-19(14-31-13-18)26(27,28)29)4-5-17(21)12-24(25)8-6-20(35-3)7-9-24/h4-5,10-11,13-15,20H,6-9,12H2,1-3H3,(H2,30,32)/t20-,24?,25-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM195151 (US10336717, Compound 205 | US9212153, 214,Ex. 173) Show SMILES COC1CCC2(Cc3ccc(Br)cc3C22N=C(N)N(C)C2=O)CC1 |t:17,(3.7,2.93,;2.37,2.16,;1.04,2.93,;-.07,1.86,;-1.39,2.67,;-2.93,2.67,;-3.83,1.43,;-5.3,1.9,;-6.63,1.13,;-7.96,1.9,;-7.96,3.44,;-9.3,4.21,;-6.63,4.21,;-5.3,3.44,;-3.83,3.92,;-5.08,4.82,;-4.69,6.35,;-5.61,7.58,;-3.06,6.29,;-2.29,7.62,;-2.59,4.82,;-1.1,4.42,;-1.82,3.74,;-.5,2.93,)| Show InChI InChI=1S/C18H22BrN3O2/c1-22-15(23)18(21-16(22)20)14-9-12(19)4-3-11(14)10-17(18)7-5-13(24-2)6-8-17/h3-4,9,13H,5-8,10H2,1-2H3,(H2,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PCBioAssay	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
SRMLSC Curated by PubChem BioAssay					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...				PubChem Bioassay (2007) BindingDB Entry DOI: 10.7270/Q2WH2NCD
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 549 total )  |  Next  |  Last  >>

Jump to: