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8 similar compounds to monomer 50012627

Compile data set for download or QSAR
Wt: 451.4
BDBM50419860
Wt: 434.4
BDBM50419861
Wt: 470.4
BDBM50419862
Wt: 499.4
BDBM50419863
Wt: 465.4
BDBM50419865
Wt: 415.4
BDBM50419866
Wt: 405.4
BDBM50419868
Wt: 451.4
BDBM50419869

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50419860,50419861,50419862,50419863,50419865,50419866,50419868,50419869   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419866
PNG
(CHEMBL1957468)
Show SMILES COc1cccc(-c2cccc(c2)C2(N=C(N)N3CCCN=C23)c2ccncc2)c1F
Show InChI InChI=1S/C24H22FN5O/c1-31-20-8-3-7-19(21(20)25)16-5-2-6-18(15-16)24(17-9-12-27-13-10-17)22-28-11-4-14-30(22)23(26)29-24/h2-3,5-10,12-13,15H,4,11,14H2,1H3,(H2,26,29)
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n/an/a 90n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 24: 2033-45 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.025
BindingDB Entry DOI: 10.7270/Q2H41T0Z
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419869
PNG
(CHEMBL1957477)
Show SMILES COc1ccc(F)c(c1)-c1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccncc1
Show InChI InChI=1S/C24H20F3N5O/c1-33-18-5-6-20(25)19(12-18)15-3-2-4-17(11-15)24(16-7-9-29-10-8-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)
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n/an/a 282n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419868
PNG
(CHEMBL1957472)
Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccncc1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C21H17F2N7/c22-20(23)11-28-18-21(16-4-6-25-7-5-16,29-19(24)30(18)12-20)17-3-1-2-14(8-17)15-9-26-13-27-10-15/h1-10,13H,11-12H2,(H2,24,29)
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n/an/a 1.20E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419860
PNG
(CHEMBL1957471)
Show SMILES COc1cccc(-c2cccc(c2)[C@@]2(N=C(N)N3CC(F)(F)CN=C23)c2ccncc2)c1F
Show InChI InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419866
PNG
(CHEMBL1957468)
Show SMILES COc1cccc(-c2cccc(c2)C2(N=C(N)N3CCCN=C23)c2ccncc2)c1F
Show InChI InChI=1S/C24H22FN5O/c1-31-20-8-3-7-19(21(20)25)16-5-2-6-18(15-16)24(17-9-12-27-13-10-17)22-28-11-4-14-30(22)23(26)29-24/h2-3,5-10,12-13,15H,4,11,14H2,1H3,(H2,26,29)
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n/an/a 89n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419869
PNG
(CHEMBL1957477)
Show SMILES COc1ccc(F)c(c1)-c1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccncc1
Show InChI InChI=1S/C24H20F3N5O/c1-33-18-5-6-20(25)19(12-18)15-3-2-4-17(11-15)24(16-7-9-29-10-8-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)
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n/an/a 29n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419863
PNG
(CHEMBL1957475)
Show SMILES COc1cncc(c1)-c1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C25H21F4N5O2/c1-35-20-10-16(11-31-12-20)15-3-2-4-18(9-15)25(17-5-7-19(8-6-17)36-22(26)27)21-32-13-24(28,29)14-34(21)23(30)33-25/h2-12,22H,13-14H2,1H3,(H2,30,33)
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419862
PNG
(CHEMBL1957474)
Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C23H18F4N6O/c24-20(25)34-18-6-4-16(5-7-18)23(19-31-11-22(26,27)12-33(19)21(28)32-23)17-3-1-2-14(8-17)15-9-29-13-30-10-15/h1-10,13,20H,11-12H2,(H2,28,32)
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n/an/a 23n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419861
PNG
(CHEMBL1957473)
Show SMILES COc1ccc(cc1)C1(N=C(N)N2CC(F)(F)CN=C12)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C23H20F2N6O/c1-32-19-7-5-17(6-8-19)23(20-29-12-22(24,25)13-31(20)21(26)30-23)18-4-2-3-15(9-18)16-10-27-14-28-11-16/h2-11,14H,12-13H2,1H3,(H2,26,30)
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n/an/a 100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419868
PNG
(CHEMBL1957472)
Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccncc1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C21H17F2N7/c22-20(23)11-28-18-21(16-4-6-25-7-5-16,29-19(24)30(18)12-20)17-3-1-2-14(8-17)15-9-26-13-27-10-15/h1-10,13H,11-12H2,(H2,24,29)
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n/an/a 107n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419860
PNG
(CHEMBL1957471)
Show SMILES COc1cccc(-c2cccc(c2)[C@@]2(N=C(N)N3CC(F)(F)CN=C23)c2ccncc2)c1F
Show InChI InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419860
PNG
(CHEMBL1957471)
Show SMILES COc1cccc(-c2cccc(c2)[C@@]2(N=C(N)N3CC(F)(F)CN=C23)c2ccncc2)c1F
Show InChI InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419865
PNG
(CHEMBL1957478)
Show SMILES COc1ccc(cc1C)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(F)c(c1)-c1cccnc1
Show InChI InChI=1S/C25H22F3N5O/c1-15-10-17(6-8-21(15)34-2)25(22-31-13-24(27,28)14-33(22)23(29)32-25)18-5-7-20(26)19(11-18)16-4-3-9-30-12-16/h3-12H,13-14H2,1-2H3,(H2,29,32)
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n/an/a 37n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419865
PNG
(CHEMBL1957478)
Show SMILES COc1ccc(cc1C)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(F)c(c1)-c1cccnc1
Show InChI InChI=1S/C25H22F3N5O/c1-15-10-17(6-8-21(15)34-2)25(22-31-13-24(27,28)14-33(22)23(29)32-25)18-5-7-20(26)19(11-18)16-4-3-9-30-12-16/h3-12H,13-14H2,1-2H3,(H2,29,32)
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n/an/a 45n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419862
PNG
(CHEMBL1957474)
Show SMILES NC1=NC(C2=NCC(F)(F)CN12)(c1ccc(OC(F)F)cc1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C23H18F4N6O/c24-20(25)34-18-6-4-16(5-7-18)23(19-31-11-22(26,27)12-33(19)21(28)32-23)17-3-1-2-14(8-17)15-9-29-13-30-10-15/h1-10,13,20H,11-12H2,(H2,28,32)
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n/an/a 19n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419861
PNG
(CHEMBL1957473)
Show SMILES COc1ccc(cc1)C1(N=C(N)N2CC(F)(F)CN=C12)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C23H20F2N6O/c1-32-19-7-5-17(6-8-19)23(20-29-12-22(24,25)13-31(20)21(26)30-23)18-4-2-3-15(9-18)16-10-27-14-28-11-16/h2-11,14H,12-13H2,1H3,(H2,26,30)
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n/an/a 182n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419863
PNG
(CHEMBL1957475)
Show SMILES COc1cncc(c1)-c1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C25H21F4N5O2/c1-35-20-10-16(11-31-12-20)15-3-2-4-18(9-15)25(17-5-7-19(8-6-17)36-22(26)27)21-32-13-24(28,29)14-34(21)23(30)33-25/h2-12,22H,13-14H2,1H3,(H2,30,33)
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419860
PNG
(CHEMBL1957471)
Show SMILES COc1cccc(-c2cccc(c2)[C@@]2(N=C(N)N3CC(F)(F)CN=C23)c2ccncc2)c1F
Show InChI InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/m0/s1
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PubMed
n/an/a 54n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs


Bioorg Med Chem Lett 22: 1854-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.079
BindingDB Entry DOI: 10.7270/Q2Z60Q93
More data for this
Ligand-Target Pair