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5 similar compounds to monomer 50322897

Compile data set for download or QSAR
Wt: 515.6
BDBM50231691
Wt: 591.7
BDBM50322898
Wt: 529.6
BDBM50373798
Wt: 515.6
BDBM50373802
Wt: 571.7
BDBM50373812

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50231691,50322898,50373798,50373802,50373812   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231691
PNG
(CHEMBL402120 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(C)(=O)=O)C(=O)NC1CCCCC1
Show InChI InChI=1S/C27H37N3O5S/c1-19(26(32)29-22-13-7-4-8-14-22)28-18-25(31)24(16-20-10-5-3-6-11-20)30-27(33)21-12-9-15-23(17-21)36(2,34)35/h3,5-6,9-12,15,17,19,22,24-25,28,31H,4,7-8,13-14,16,18H2,1-2H3,(H,29,32)(H,30,33)/t19-,24-,25+/m0/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50373812
PNG
(CHEMBL402305)
Show SMILES CCCCCS(=O)(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1
Show InChI InChI=1S/C31H45N3O5S/c1-3-4-11-19-40(38,39)27-18-12-15-25(21-27)31(37)34-28(20-24-13-7-5-8-14-24)29(35)22-32-23(2)30(36)33-26-16-9-6-10-17-26/h5,7-8,12-15,18,21,23,26,28-29,32,35H,3-4,6,9-11,16-17,19-20,22H2,1-2H3,(H,33,36)(H,34,37)/t23-,28-,29+/m0/s1
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GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1011-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.017
BindingDB Entry DOI: 10.7270/Q2PG1SK5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50373802
PNG
(CHEMBL256581)
Show SMILES C[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(C)(=O)=O)C(=O)NC1CCCCC1
Show InChI InChI=1S/C27H37N3O5S/c1-19(26(32)29-22-13-7-4-8-14-22)28-18-25(31)24(16-20-10-5-3-6-11-20)30-27(33)21-12-9-15-23(17-21)36(2,34)35/h3,5-6,9-12,15,17,19,22,24-25,28,31H,4,7-8,13-14,16,18H2,1-2H3,(H,29,32)(H,30,33)/t19-,24-,25-/m0/s1
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GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1011-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.017
BindingDB Entry DOI: 10.7270/Q2PG1SK5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50373798
PNG
(CHEMBL403087)
Show SMILES C[C@H](N(C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(C)(=O)=O)C(=O)NC1CCCCC1
Show InChI InChI=1S/C28H39N3O5S/c1-20(27(33)29-23-14-8-5-9-15-23)31(2)19-26(32)25(17-21-11-6-4-7-12-21)30-28(34)22-13-10-16-24(18-22)37(3,35)36/h4,6-7,10-13,16,18,20,23,25-26,32H,5,8-9,14-15,17,19H2,1-3H3,(H,29,33)(H,30,34)/t20-,25-,26+/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1011-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.017
BindingDB Entry DOI: 10.7270/Q2PG1SK5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231691
PNG
(CHEMBL402120 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(C)(=O)=O)C(=O)NC1CCCCC1
Show InChI InChI=1S/C27H37N3O5S/c1-19(26(32)29-22-13-7-4-8-14-22)28-18-25(31)24(16-20-10-5-3-6-11-20)30-27(33)21-12-9-15-23(17-21)36(2,34)35/h3,5-6,9-12,15,17,19,22,24-25,28,31H,4,7-8,13-14,16,18H2,1-2H3,(H,29,32)(H,30,33)/t19-,24-,25+/m0/s1
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GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1011-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.017
BindingDB Entry DOI: 10.7270/Q2PG1SK5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50322898
PNG
(CHEMBL1210337 | N-((2S,3R)-4-((S)-1-(cyclohexylami...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C33H41N3O5S/c1-24(32(38)35-28-16-7-3-8-17-28)34-22-31(37)30(21-25-12-5-2-6-13-25)36-33(39)27-15-11-14-26(20-27)23-42(40,41)29-18-9-4-10-19-29/h2,4-6,9-15,18-20,24,28,30-31,34,37H,3,7-8,16-17,21-23H2,1H3,(H,35,38)(H,36,39)/t24-,30-,31+/m0/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50322898
PNG
(CHEMBL1210337 | N-((2S,3R)-4-((S)-1-(cyclohexylami...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C33H41N3O5S/c1-24(32(38)35-28-16-7-3-8-17-28)34-22-31(37)30(21-25-12-5-2-6-13-25)36-33(39)27-15-11-14-26(20-27)23-42(40,41)29-18-9-4-10-19-29/h2,4-6,9-15,18-20,24,28,30-31,34,37H,3,7-8,16-17,21-23H2,1H3,(H,35,38)(H,36,39)/t24-,30-,31+/m0/s1
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n/an/a 4.60E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231691
PNG
(CHEMBL402120 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(C)(=O)=O)C(=O)NC1CCCCC1
Show InChI InChI=1S/C27H37N3O5S/c1-19(26(32)29-22-13-7-4-8-14-22)28-18-25(31)24(16-20-10-5-3-6-11-20)30-27(33)21-12-9-15-23(17-21)36(2,34)35/h3,5-6,9-12,15,17,19,22,24-25,28,31H,4,7-8,13-14,16,18H2,1-2H3,(H,29,32)(H,30,33)/t19-,24-,25+/m0/s1
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n/an/a 4.18E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231691
PNG
(CHEMBL402120 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(C)(=O)=O)C(=O)NC1CCCCC1
Show InChI InChI=1S/C27H37N3O5S/c1-19(26(32)29-22-13-7-4-8-14-22)28-18-25(31)24(16-20-10-5-3-6-11-20)30-27(33)21-12-9-15-23(17-21)36(2,34)35/h3,5-6,9-12,15,17,19,22,24-25,28,31H,4,7-8,13-14,16,18H2,1-2H3,(H,29,32)(H,30,33)/t19-,24-,25+/m0/s1
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n/an/a 4.20E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 18: 1011-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.017
BindingDB Entry DOI: 10.7270/Q2PG1SK5
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231691
PNG
(CHEMBL402120 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(C)(=O)=O)C(=O)NC1CCCCC1
Show InChI InChI=1S/C27H37N3O5S/c1-19(26(32)29-22-13-7-4-8-14-22)28-18-25(31)24(16-20-10-5-3-6-11-20)30-27(33)21-12-9-15-23(17-21)36(2,34)35/h3,5-6,9-12,15,17,19,22,24-25,28,31H,4,7-8,13-14,16,18H2,1-2H3,(H,29,32)(H,30,33)/t19-,24-,25+/m0/s1
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n/an/a 7.70E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 18: 1011-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.017
BindingDB Entry DOI: 10.7270/Q2PG1SK5
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50373812
PNG
(CHEMBL402305)
Show SMILES CCCCCS(=O)(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1
Show InChI InChI=1S/C31H45N3O5S/c1-3-4-11-19-40(38,39)27-18-12-15-25(21-27)31(37)34-28(20-24-13-7-5-8-14-24)29(35)22-32-23(2)30(36)33-26-16-9-6-10-17-26/h5,7-8,12-15,18,21,23,26,28-29,32,35H,3-4,6,9-11,16-17,19-20,22H2,1-2H3,(H,33,36)(H,34,37)/t23-,28-,29+/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE2


Bioorg Med Chem Lett 18: 1011-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.017
BindingDB Entry DOI: 10.7270/Q2PG1SK5
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50373812
PNG
(CHEMBL402305)
Show SMILES CCCCCS(=O)(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1
Show InChI InChI=1S/C31H45N3O5S/c1-3-4-11-19-40(38,39)27-18-12-15-25(21-27)31(37)34-28(20-24-13-7-5-8-14-24)29(35)22-32-23(2)30(36)33-26-16-9-6-10-17-26/h5,7-8,12-15,18,21,23,26,28-29,32,35H,3-4,6,9-11,16-17,19-20,22H2,1-2H3,(H,33,36)(H,34,37)/t23-,28-,29+/m0/s1
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GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 18: 1011-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.017
BindingDB Entry DOI: 10.7270/Q2PG1SK5
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50322898
PNG
(CHEMBL1210337 | N-((2S,3R)-4-((S)-1-(cyclohexylami...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C33H41N3O5S/c1-24(32(38)35-28-16-7-3-8-17-28)34-22-31(37)30(21-25-12-5-2-6-13-25)36-33(39)27-15-11-14-26(20-27)23-42(40,41)29-18-9-4-10-19-29/h2,4-6,9-15,18-20,24,28,30-31,34,37H,3,7-8,16-17,21-23H2,1H3,(H,35,38)(H,36,39)/t24-,30-,31+/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin D


Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50231691
PNG
(CHEMBL402120 | N-((2S,3R)-4-((S)-1-(cyclohexylamin...)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)S(C)(=O)=O)C(=O)NC1CCCCC1
Show InChI InChI=1S/C27H37N3O5S/c1-19(26(32)29-22-13-7-4-8-14-22)28-18-25(31)24(16-20-10-5-3-6-11-20)30-27(33)21-12-9-15-23(17-21)36(2,34)35/h3,5-6,9-12,15,17,19,22,24-25,28,31H,4,7-8,13-14,16,18H2,1-2H3,(H,29,32)(H,30,33)/t19-,24-,25+/m0/s1
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GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair