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18 molecules are shown

Compile data set for download or QSAR
Wt: 522.7
BDBM50231698
Wt: 500.6
BDBM50231699
Wt: 589.7
BDBM50373799
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50231698,50231699,50373799   
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))
BDBM50231698
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(6-methylhep...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)CCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C31H46N4O3/c1-5-32-26-18-25(19-27(20-26)35-16-10-15-30(35)37)31(38)34-28(17-24-13-7-6-8-14-24)29(36)21-33-23(4)12-9-11-22(2)3/h6-8,13-14,18-20,22-23,28-29,32-33,36H,5,9-12,15-17,21H2,1-4H3,(H,34,38)/t23?,28-,29+/m0/s1
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n/an/a 33n/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))
BDBM50231699
PNG
(CHEMBL252860 | N-((2S,3R)-4-(benzylamino)-3-hydrox...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C30H36N4O3/c1-2-32-25-17-24(18-26(19-25)34-15-9-14-29(34)36)30(37)33-27(16-22-10-5-3-6-11-22)28(35)21-31-20-23-12-7-4-8-13-23/h3-8,10-13,17-19,27-28,31-32,35H,2,9,14-16,20-21H2,1H3,(H,33,37)/t27-,28+/m0/s1
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n/an/a 760n/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))
BDBM50373799
PNG
(CHEMBL255192)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)N1CCCC1=O)N1CCCC1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C34H47N5O4/c1-24(33(42)36-27-13-6-3-7-14-27)35-23-31(40)30(19-25-11-4-2-5-12-25)37-34(43)26-20-28(38-16-8-9-17-38)22-29(21-26)39-18-10-15-32(39)41/h2,4-5,11-12,20-22,24,27,30-31,35,40H,3,6-10,13-19,23H2,1H3,(H,36,42)(H,37,43)/t24-,30-,31+/m0/s1
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n/an/a 860n/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
Cathepsin D


(Homo sapiens (Human))
BDBM50231698
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(6-methylhep...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)CCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C31H46N4O3/c1-5-32-26-18-25(19-27(20-26)35-16-10-15-30(35)37)31(38)34-28(17-24-13-7-6-8-14-24)29(36)21-33-23(4)12-9-11-22(2)3/h6-8,13-14,18-20,22-23,28-29,32-33,36H,5,9-12,15-17,21H2,1-4H3,(H,34,38)/t23?,28-,29+/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



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
Cathepsin D


(Homo sapiens (Human))
BDBM50373799
PNG
(CHEMBL255192)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)N1CCCC1=O)N1CCCC1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C34H47N5O4/c1-24(33(42)36-27-13-6-3-7-14-27)35-23-31(40)30(19-25-11-4-2-5-12-25)37-34(43)26-20-28(38-16-8-9-17-38)22-29(21-26)39-18-10-15-32(39)41/h2,4-5,11-12,20-22,24,27,30-31,35,40H,3,6-10,13-19,23H2,1H3,(H,36,42)(H,37,43)/t24-,30-,31+/m0/s1
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n/an/a 9.28E+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
Cathepsin D


(Homo sapiens (Human))
BDBM50231699
PNG
(CHEMBL252860 | N-((2S,3R)-4-(benzylamino)-3-hydrox...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C30H36N4O3/c1-2-32-25-17-24(18-26(19-25)34-15-9-14-29(34)36)30(37)33-27(16-22-10-5-3-6-11-22)28(35)21-31-20-23-12-7-4-8-13-23/h3-8,10-13,17-19,27-28,31-32,35H,2,9,14-16,20-21H2,1H3,(H,33,37)/t27-,28+/m0/s1
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n/an/a 1.91E+4n/an/an/an/an/an/a



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
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231698
PNG
(3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(6-methylhep...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)CCCC(C)C)N1CCCC1=O
Show InChI InChI=1S/C31H46N4O3/c1-5-32-26-18-25(19-27(20-26)35-16-10-15-30(35)37)31(38)34-28(17-24-13-7-6-8-14-24)29(36)21-33-23(4)12-9-11-22(2)3/h6-8,13-14,18-20,22-23,28-29,32-33,36H,5,9-12,15-17,21H2,1-4H3,(H,34,38)/t23?,28-,29+/m0/s1
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n/an/a 3.09E+3n/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))
BDBM50373799
PNG
(CHEMBL255192)
Show SMILES C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)N1CCCC1=O)N1CCCC1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C34H47N5O4/c1-24(33(42)36-27-13-6-3-7-14-27)35-23-31(40)30(19-25-11-4-2-5-12-25)37-34(43)26-20-28(38-16-8-9-17-38)22-29(21-26)39-18-10-15-32(39)41/h2,4-5,11-12,20-22,24,27,30-31,35,40H,3,6-10,13-19,23H2,1H3,(H,36,42)(H,37,43)/t24-,30-,31+/m0/s1
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n/an/a 8.79E+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
Beta-secretase 2


(Homo sapiens (Human))
BDBM50231699
PNG
(CHEMBL252860 | N-((2S,3R)-4-(benzylamino)-3-hydrox...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccccc1)N1CCCC1=O
Show InChI InChI=1S/C30H36N4O3/c1-2-32-25-17-24(18-26(19-25)34-15-9-14-29(34)36)30(37)33-27(16-22-10-5-3-6-11-22)28(35)21-31-20-23-12-7-4-8-13-23/h3-8,10-13,17-19,27-28,31-32,35H,2,9,14-16,20-21H2,1H3,(H,33,37)/t27-,28+/m0/s1
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n/an/a 6.31E+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