Compile Data Set for Download or QSAR
Found 26 Enz. Inhib. hit(s) with all data for entry = 50005685
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50226448((6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-...)
Show SMILES COc1cccc(c1)-c1cccc(CC[C@]2(C)CC(=O)N(C)C(N)=N2)c1
Show InChI InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)/t21-/m1/s1
Affinity DataIC50: 160nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493633(CHEMBL2437434)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@@](C)(CCc2cccc(c2)-c2ccccc2)N=C1N
Show InChI InChI=1S/C20H23N3O.C2HF3O2/c1-20(14-18(24)23(2)19(21)22-20)12-11-15-7-6-10-17(13-15)16-8-4-3-5-9-16;3-2(4,5)1(6)7/h3-10,13H,11-12,14H2,1-2H3,(H2,21,22);(H,6,7)/t20-;/m1./s1
Affinity DataIC50: 1.30E+3nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493644(CHEMBL2437437)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@](C)(N=C1N)[C@@H]1C[C@H]1c1cccc(\C=C\c2ccccc2)c1
Show InChI InChI=1S/C23H25N3O.C2HF3O2/c1-23(15-21(27)26(2)22(24)25-23)20-14-19(20)18-10-6-9-17(13-18)12-11-16-7-4-3-5-8-16;3-2(4,5)1(6)7/h3-13,19-20H,14-15H2,1-2H3,(H2,24,25);(H,6,7)/b12-11+;/t19-,20+,23-;/m0./s1
Affinity DataIC50: 2.90E+3nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493654(CHEMBL2437444)
Show SMILES OC(=O)C(F)(F)F.COc1cccc(c1)-c1cccc(c1)[C@@H]1C[C@H]1[C@]1(C)CC(=O)N(C)C(N)=N1
Show InChI InChI=1S/C22H25N3O2.C2HF3O2/c1-22(13-20(26)25(2)21(23)24-22)19-12-18(19)16-8-4-6-14(10-16)15-7-5-9-17(11-15)27-3;3-2(4,5)1(6)7/h4-11,18-19H,12-13H2,1-3H3,(H2,23,24);(H,6,7)/t18-,19+,22-;/m0./s1
Affinity DataIC50: 3.30E+3nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493647(CHEMBL2437436)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@](C)(N=C1N)[C@@H]1C[C@H]1c1cccc(CCc2ccccc2)c1
Show InChI InChI=1S/C23H27N3O.C2HF3O2/c1-23(15-21(27)26(2)22(24)25-23)20-14-19(20)18-10-6-9-17(13-18)12-11-16-7-4-3-5-8-16;3-2(4,5)1(6)7/h3-10,13,19-20H,11-12,14-15H2,1-2H3,(H2,24,25);(H,6,7)/t19-,20+,23-;/m0./s1
Affinity DataIC50: 4.00E+3nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493635(CHEMBL2437441)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@](C)(N=C1N)[C@@H]1C[C@H]1c1cccc(c1)-c1cccs1
Show InChI InChI=1S/C19H21N3OS.C2HF3O2/c1-19(11-17(23)22(2)18(20)21-19)15-10-14(15)12-5-3-6-13(9-12)16-7-4-8-24-16;3-2(4,5)1(6)7/h3-9,14-15H,10-11H2,1-2H3,(H2,20,21);(H,6,7)/t14-,15+,19-;/m0./s1
Affinity DataIC50: 6.10E+3nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493634(CHEMBL2437438)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@](C)(N=C1N)[C@@H]1C[C@H]1c1cccc(c1)-c1ccsc1
Show InChI InChI=1S/C19H21N3OS.C2HF3O2/c1-19(10-17(23)22(2)18(20)21-19)16-9-15(16)13-5-3-4-12(8-13)14-6-7-24-11-14;3-2(4,5)1(6)7/h3-8,11,15-16H,9-10H2,1-2H3,(H2,20,21);(H,6,7)/t15-,16+,19-;/m0./s1
Affinity DataIC50: 7.50E+3nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493650(CHEMBL2437443)
Show SMILES OC(=O)C(F)(F)F.COc1ccccc1-c1cccc(c1)[C@@H]1C[C@H]1[C@]1(C)CC(=O)N(C)C(N)=N1
Show InChI InChI=1S/C22H25N3O2.C2HF3O2/c1-22(13-20(26)25(2)21(23)24-22)18-12-17(18)15-8-6-7-14(11-15)16-9-4-5-10-19(16)27-3;3-2(4,5)1(6)7/h4-11,17-18H,12-13H2,1-3H3,(H2,23,24);(H,6,7)/t17-,18+,22-;/m0./s1
Affinity DataIC50: 7.50E+3nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493637(CHEMBL2437446)
Show SMILES OC(=O)C(F)(F)F.CCCOc1cccc(c1)-c1cccc(c1)[C@@H]1C[C@H]1[C@]1(C)CC(=O)N(C)C(N)=N1
Show InChI InChI=1S/C24H29N3O2.C2HF3O2/c1-4-11-29-19-10-6-8-17(13-19)16-7-5-9-18(12-16)20-14-21(20)24(2)15-22(28)27(3)23(25)26-24;3-2(4,5)1(6)7/h5-10,12-13,20-21H,4,11,14-15H2,1-3H3,(H2,25,26);(H,6,7)/t20-,21+,24-;/m0./s1
Affinity DataIC50: 8.40E+3nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493643(CHEMBL2437442)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@](C)(N=C1N)[C@@H]1C[C@H]1c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C21H23N3O.C2HF3O2/c1-21(13-19(25)24(2)20(22)23-21)18-12-17(18)16-10-6-9-15(11-16)14-7-4-3-5-8-14;3-2(4,5)1(6)7/h3-11,17-18H,12-13H2,1-2H3,(H2,22,23);(H,6,7)/t17-,18+,21-;/m0./s1
Affinity DataIC50: 9.30E+3nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493655(CHEMBL2437439)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@](C)(N=C1N)[C@@H]1C[C@H]1c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C20H22N4O.C2HF3O2/c1-20(11-18(25)24(2)19(21)23-20)17-10-16(17)14-6-3-5-13(9-14)15-7-4-8-22-12-15;3-2(4,5)1(6)7/h3-9,12,16-17H,10-11H2,1-2H3,(H2,21,23);(H,6,7)/t16-,17+,20-;/m0./s1
Affinity DataIC50: 1.18E+4nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493649(CHEMBL2434994)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@](C)(N=C1N)[C@@H]1C[C@H]1c1cccc(c1)-c1cccc(NC(C)=O)c1
Show InChI InChI=1S/C23H26N4O2.C2HF3O2/c1-14(28)25-18-9-5-7-16(11-18)15-6-4-8-17(10-15)19-12-20(19)23(2)13-21(29)27(3)22(24)26-23;3-2(4,5)1(6)7/h4-11,19-20H,12-13H2,1-3H3,(H2,24,26)(H,25,28);(H,6,7)/t19-,20+,23-;/m0./s1
Affinity DataIC50: 1.66E+4nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493641(CHEMBL2437454)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@](C)(N=C1N)[C@@H]1C[C@H]1c1ccccc1
Show InChI InChI=1S/C15H19N3O.C2HF3O2/c1-15(9-13(19)18(2)14(16)17-15)12-8-11(12)10-6-4-3-5-7-10;3-2(4,5)1(6)7/h3-7,11-12H,8-9H2,1-2H3,(H2,16,17);(H,6,7)/t11-,12+,15-;/m0./s1
Affinity DataIC50: 1.80E+4nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493636(CHEMBL2437440)
Show SMILES OC(=O)C(F)(F)F.CN1C(N)=N[C@@](C)(CC1=O)[C@@H]1C[C@H]1c1cccc(c1)-c1cccc(CO)c1
Show InChI InChI=1S/C22H25N3O2.C2HF3O2/c1-22(12-20(27)25(2)21(23)24-22)19-11-18(19)17-8-4-7-16(10-17)15-6-3-5-14(9-15)13-26;3-2(4,5)1(6)7/h3-10,18-19,26H,11-13H2,1-2H3,(H2,23,24);(H,6,7)/t18-,19+,22-;/m0./s1
Affinity DataIC50: 2.08E+4nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493648(CHEMBL2437445)
Show SMILES OC(=O)C(F)(F)F.COc1ccc(cc1)-c1cccc(c1)[C@@H]1C[C@H]1[C@]1(C)CC(=O)N(C)C(N)=N1
Show InChI InChI=1S/C22H25N3O2.C2HF3O2/c1-22(13-20(26)25(2)21(23)24-22)19-12-18(19)16-6-4-5-15(11-16)14-7-9-17(27-3)10-8-14;3-2(4,5)1(6)7/h4-11,18-19H,12-13H2,1-3H3,(H2,23,24);(H,6,7)/t18-,19+,22-;/m0./s1
Affinity DataIC50: 2.33E+4nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493642(CHEMBL2437452)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@@](C)(CCc2ccccc2)N=C1N
Show InChI InChI=1S/C14H19N3O.C2HF3O2/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14;3-2(4,5)1(6)7/h3-7H,8-10H2,1-2H3,(H2,15,16);(H,6,7)/t14-;/m1./s1
Affinity DataIC50: 4.14E+4nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493646(CHEMBL2437449)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@](C)(N=C1N)[C@H]1C[C@@H]1c1ccccc1
Show InChI InChI=1S/C15H19N3O.C2HF3O2/c1-15(9-13(19)18(2)14(16)17-15)12-8-11(12)10-6-4-3-5-7-10;3-2(4,5)1(6)7/h3-7,11-12H,8-9H2,1-2H3,(H2,16,17);(H,6,7)/t11-,12+,15+;/m1./s1
Affinity DataIC50: 1.32E+5nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493639(CHEMBL2437451)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@@](C)(N=C1N)[C@@H]1C[C@@H]1c1ccccc1
Show InChI InChI=1S/C15H19N3O.C2HF3O2/c1-15(9-13(19)18(2)14(16)17-15)12-8-11(12)10-6-4-3-5-7-10;3-2(4,5)1(6)7/h3-7,11-12H,8-9H2,1-2H3,(H2,16,17);(H,6,7)/t11-,12-,15-;/m1./s1
Affinity DataIC50: 2.00E+5nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493638(CHEMBL2437448)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@](C)(N=C1N)[C@@H]1C[C@@H]1c1ccccc1
Show InChI InChI=1S/C15H19N3O.C2HF3O2/c1-15(9-13(19)18(2)14(16)17-15)12-8-11(12)10-6-4-3-5-7-10;3-2(4,5)1(6)7/h3-7,11-12H,8-9H2,1-2H3,(H2,16,17);(H,6,7)/t11-,12-,15+;/m1./s1
Affinity DataIC50: 2.00E+5nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493640(CHEMBL2437455)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@@](C)(N=C1N)[C@H]1C[C@@H]1c1ccccc1
Show InChI InChI=1S/C15H19N3O.C2HF3O2/c1-15(9-13(19)18(2)14(16)17-15)12-8-11(12)10-6-4-3-5-7-10;3-2(4,5)1(6)7/h3-7,11-12H,8-9H2,1-2H3,(H2,16,17);(H,6,7)/t11-,12+,15-;/m1./s1
Affinity DataIC50: 2.00E+5nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493645(CHEMBL2437456)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@@](C)(N=C1N)[C@@H]1C[C@H]1c1ccccc1
Show InChI InChI=1S/C15H19N3O.C2HF3O2/c1-15(9-13(19)18(2)14(16)17-15)12-8-11(12)10-6-4-3-5-7-10;3-2(4,5)1(6)7/h3-7,11-12H,8-9H2,1-2H3,(H2,16,17);(H,6,7)/t11-,12+,15+;/m0./s1
Affinity DataIC50: 2.00E+5nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493651(CHEMBL2437450)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@](C)(N=C1N)[C@H]1C[C@H]1c1ccccc1
Show InChI InChI=1S/C15H19N3O.C2HF3O2/c1-15(9-13(19)18(2)14(16)17-15)12-8-11(12)10-6-4-3-5-7-10;3-2(4,5)1(6)7/h3-7,11-12H,8-9H2,1-2H3,(H2,16,17);(H,6,7)/t11-,12-,15-;/m0./s1
Affinity DataIC50: 2.00E+5nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493652(CHEMBL2437453)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N
Show InChI InChI=1S/C14H19N3O.C2HF3O2/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14;3-2(4,5)1(6)7/h3-7H,8-10H2,1-2H3,(H2,15,16);(H,6,7)/t14-;/m0./s1
Affinity DataIC50: 2.00E+5nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493653(CHEMBL2437447)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@@](C)(N=C1N)[C@H]1C[C@H]1c1ccccc1
Show InChI InChI=1S/C15H19N3O.C2HF3O2/c1-15(9-13(19)18(2)14(16)17-15)12-8-11(12)10-6-4-3-5-7-10;3-2(4,5)1(6)7/h3-7,11-12H,8-9H2,1-2H3,(H2,16,17);(H,6,7)/t11-,12-,15+;/m0./s1
Affinity DataIC50: 2.00E+5nMAssay Description:Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493642(CHEMBL2437452)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@@](C)(CCc2ccccc2)N=C1N
Show InChI InChI=1S/C14H19N3O.C2HF3O2/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14;3-2(4,5)1(6)7/h3-7H,8-10H2,1-2H3,(H2,15,16);(H,6,7)/t14-;/m1./s1
Affinity DataKd:  3.66E+4nMAssay Description:Binding affinity to human recombinant BACE1 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetBeta-secretase 1(Homo sapiens (Human))
Hokkaido University

Curated by ChEMBL
LigandPNGBDBM50493641(CHEMBL2437454)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@](C)(N=C1N)[C@@H]1C[C@H]1c1ccccc1
Show InChI InChI=1S/C15H19N3O.C2HF3O2/c1-15(9-13(19)18(2)14(16)17-15)12-8-11(12)10-6-4-3-5-7-10;3-2(4,5)1(6)7/h3-7,11-12H,8-9H2,1-2H3,(H2,16,17);(H,6,7)/t11-,12+,15-;/m0./s1
Affinity DataKd:  2.68E+4nMAssay Description:Binding affinity to human recombinant BACE1 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid