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Compile Data Set for Download or QSAR

Found 473 hits with Last Name = 'pennington' and Initial = 'ld'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383846
PNG
(CHEMBL2031142)
Show SMILES C[C@H]1C[C@]2(C1)C[C@H](NC[C@@H](O)[C@H](Cc1ccc(F)c(F)c1)NC(C)=O)c1cc(CC(C)(C)C)cnc1O2
Show InChI InChI=1S/C29H39F2N3O3/c1-17-11-29(12-17)14-25(21-8-20(13-28(3,4)5)15-33-27(21)37-29)32-16-26(36)24(34-18(2)35)10-19-6-7-22(30)23(31)9-19/h6-9,15,17,24-26,32,36H,10-14,16H2,1-5H3,(H,34,35)/t17-,24-,25-,26+,29-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Envoy Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 22: 3607-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.060
BindingDB Entry DOI: 10.7270/Q2BP03TM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383847
PNG
(CHEMBL2031143)
Show SMILES C[C@H]1C[C@@]2(C1)C[C@H](NC[C@@H](O)[C@H](Cc1ccc(F)c(F)c1)NC(C)=O)c1cc(CC(C)(C)C)cnc1O2
Show InChI InChI=1S/C29H39F2N3O3/c1-17-11-29(12-17)14-25(21-8-20(13-28(3,4)5)15-33-27(21)37-29)32-16-26(36)24(34-18(2)35)10-19-6-7-22(30)23(31)9-19/h6-9,15,17,24-26,32,36H,10-14,16H2,1-5H3,(H,34,35)/t17-,24-,25-,26+,29+/m0/s1
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Envoy Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 22: 3607-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.060
BindingDB Entry DOI: 10.7270/Q2BP03TM
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50437552
PNG
(CHEMBL2407339)
Show SMILES CC(C)(C)Cc1cnc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3cccc(CC=C)c3)NC(=O)CCCC=C)c2c1
Show InChI InChI=1S/C35H49N3O3/c1-6-8-9-15-32(40)38-29(20-26-14-10-13-25(18-26)12-7-2)31(39)24-36-30-22-35(16-11-17-35)41-33-28(30)19-27(23-37-33)21-34(3,4)5/h6-7,10,13-14,18-19,23,29-31,36,39H,1-2,8-9,11-12,15-17,20-22,24H2,3-5H3,(H,38,40)/t29-,30-,31+/m0/s1
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n/an/a 0.840n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin D (unknown origin) by FRET assay


Bioorg Med Chem Lett 23: 4459-64 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.028
BindingDB Entry DOI: 10.7270/Q2FQ9Z1B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392770
PNG
(CHEMBL2151243)
Show SMILES CC(=O)N[C@@H](Cc1ccc(C)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H40FN3O3/c1-18-7-8-20(12-23(18)30)13-24(33-19(2)34)26(35)17-31-25-15-29(9-6-10-29)36-27-22(25)11-21(16-32-27)14-28(3,4)5/h7-8,11-12,16,24-26,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t24-,25-,26+/m0/s1
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n/an/a 0.990n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383838
PNG
(CHEMBL2030996)
Show SMILES CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-7-5-8-21(29)11-19)25(34)17-30-24-15-28(9-6-10-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h5,7-8,11-12,16,23-25,30,34H,6,9-10,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
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Envoy Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 22: 3607-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.060
BindingDB Entry DOI: 10.7270/Q2BP03TM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383838
PNG
(CHEMBL2030996)
Show SMILES CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-7-5-8-21(29)11-19)25(34)17-30-24-15-28(9-6-10-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h5,7-8,11-12,16,23-25,30,34H,6,9-10,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383838
PNG
(CHEMBL2030996)
Show SMILES CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-7-5-8-21(29)11-19)25(34)17-30-24-15-28(9-6-10-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h5,7-8,11-12,16,23-25,30,34H,6,9-10,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by cells based assay


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397712
PNG
(CHEMBL2181902)
Show SMILES COCC(=O)N[C@@H](Cc1cc(F)cc(c1)-c1nccs1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C32H41FN4O4S/c1-31(2,3)15-21-12-24-26(16-32(6-5-7-32)41-29(24)36-17-21)35-18-27(38)25(37-28(39)19-40-4)13-20-10-22(14-23(33)11-20)30-34-8-9-42-30/h8-12,14,17,25-27,35,38H,5-7,13,15-16,18-19H2,1-4H3,(H,37,39)/t25-,26-,27+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397708
PNG
(CHEMBL2181906)
Show SMILES COCC(=O)N[C@@H](Cc1cc(F)cc(c1)C#C)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H40FN3O4/c1-6-20-10-21(12-23(32)11-20)14-25(35-28(37)19-38-5)27(36)18-33-26-16-31(8-7-9-31)39-29-24(26)13-22(17-34-29)15-30(2,3)4/h1,10-13,17,25-27,33,36H,7-9,14-16,18-19H2,2-5H3,(H,35,37)/t25-,26-,27+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447276
PNG
(CHEMBL3113985)
Show SMILES CC(O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1C2CCC1COC2)S(=O)(=O)c1cccs1)C(F)(F)F
Show InChI InChI=1S/C24H30F3N3O4S2/c1-23(31,24(25,26)27)17-4-6-18(7-5-17)29-11-10-28(36(32,33)22-3-2-12-35-22)13-21(29)14-30-19-8-9-20(30)16-34-15-19/h2-7,12,19-21,31H,8-11,13-16H2,1H3/t19?,20?,21-,23?/m1/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)


Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50437542
PNG
(CHEMBL2407492)
Show SMILES CC(C)(C)Cc1cnc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@@H]3Cc4cccc(CCCn5cc(ccc5=O)C(=O)N3)c4)c2c1
Show InChI InChI=1S/C35H44N4O4/c1-34(2,3)18-25-16-27-29(19-35(12-6-13-35)43-33(27)37-20-25)36-21-30(40)28-17-24-8-4-7-23(15-24)9-5-14-39-22-26(32(42)38-28)10-11-31(39)41/h4,7-8,10-11,15-16,20,22,28-30,36,40H,5-6,9,12-14,17-19,21H2,1-3H3,(H,38,42)/t28-,29-,30+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin D (unknown origin) by FRET assay


Bioorg Med Chem Lett 23: 4459-64 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.028
BindingDB Entry DOI: 10.7270/Q2FQ9Z1B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383851
PNG
(CHEMBL2031145)
Show SMILES CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](F)C2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H37F2N3O3/c1-17(34)33-23(10-18-6-5-7-20(29)8-18)25(35)16-31-24-14-28(12-21(30)13-28)36-26-22(24)9-19(15-32-26)11-27(2,3)4/h5-9,15,21,23-25,31,35H,10-14,16H2,1-4H3,(H,33,34)/t21-,23-,24-,25+,28+/m0/s1
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Envoy Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 22: 3607-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.060
BindingDB Entry DOI: 10.7270/Q2BP03TM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383855
PNG
(CHEMBL2031149)
Show SMILES COCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H40FN3O5/c1-28(2,3)11-19-9-22-24(14-29(12-21(34)13-29)38-27(22)32-15-19)31-16-25(35)23(33-26(36)17-37-4)10-18-5-7-20(30)8-6-18/h5-9,15,21,23-25,31,34-35H,10-14,16-17H2,1-4H3,(H,33,36)/t21-,23-,24-,25+,29+/m0/s1
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Envoy Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 22: 3607-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.060
BindingDB Entry DOI: 10.7270/Q2BP03TM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383850
PNG
(CHEMBL2030994)
Show SMILES CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1C[C@@]2(C[C@H](F)C2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H37F2N3O3/c1-17(34)33-23(10-18-6-5-7-20(29)8-18)25(35)16-31-24-14-28(12-21(30)13-28)36-26-22(24)9-19(15-32-26)11-27(2,3)4/h5-9,15,21,23-25,31,35H,10-14,16H2,1-4H3,(H,33,34)/t21-,23-,24-,25+,28-/m0/s1
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Envoy Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 22: 3607-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.060
BindingDB Entry DOI: 10.7270/Q2BP03TM
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50383837
PNG
(CHEMBL2030998)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H37F2N3O3/c1-17(34)33-23(11-18-8-20(29)12-21(30)9-18)25(35)16-31-24-14-28(6-5-7-28)36-26-22(24)10-19(15-32-26)13-27(2,3)4/h8-10,12,15,23-25,31,35H,5-7,11,13-14,16H2,1-4H3,(H,33,34)/t23-,24-,25+/m0/s1
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Envoy Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 22: 3607-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.060
BindingDB Entry DOI: 10.7270/Q2BP03TM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392782
PNG
(CHEMBL2151237)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H37F2N3O3/c1-17(34)33-23(12-18-6-7-21(29)22(30)11-18)25(35)16-31-24-14-28(8-5-9-28)36-26-20(24)10-19(15-32-26)13-27(2,3)4/h6-7,10-11,15,23-25,31,35H,5,8-9,12-14,16H2,1-4H3,(H,33,34)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392785
PNG
(CHEMBL2151240)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(OC(F)(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H37F4N3O4/c1-17(37)36-22(11-18-6-7-21(30)25(12-18)39-29(31,32)33)24(38)16-34-23-14-28(8-5-9-28)40-26-20(23)10-19(15-35-26)13-27(2,3)4/h6-7,10,12,15,22-24,34,38H,5,8-9,11,13-14,16H2,1-4H3,(H,36,37)/t22-,23-,24+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392770
PNG
(CHEMBL2151243)
Show SMILES CC(=O)N[C@@H](Cc1ccc(C)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H40FN3O3/c1-18-7-8-20(12-23(18)30)13-24(33-19(2)34)26(35)17-31-25-15-29(9-6-10-29)36-27-22(25)11-21(16-32-27)14-28(3,4)5/h7-8,11-12,16,24-26,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t24-,25-,26+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by cells based assay


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392782
PNG
(CHEMBL2151237)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H37F2N3O3/c1-17(34)33-23(12-18-6-7-21(29)22(30)11-18)25(35)16-31-24-14-28(8-5-9-28)36-26-20(24)10-19(15-32-26)13-27(2,3)4/h6-7,10-11,15,23-25,31,35H,5,8-9,12-14,16H2,1-4H3,(H,33,34)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by cells based assay


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392786
PNG
(CHEMBL2151241)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(c1)C#N)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H37FN4O3/c1-18(35)34-24(12-19-6-7-23(30)21(10-19)15-31)26(36)17-32-25-14-29(8-5-9-29)37-27-22(25)11-20(16-33-27)13-28(2,3)4/h6-7,10-11,16,24-26,32,36H,5,8-9,12-14,17H2,1-4H3,(H,34,35)/t24-,25-,26+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392780
PNG
(CHEMBL2151235)
Show SMILES CC(=O)N[C@@H](Cc1cccc(c1)C(F)(F)F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H38F3N3O3/c1-18(36)35-23(13-19-7-5-8-21(11-19)29(30,31)32)25(37)17-33-24-15-28(9-6-10-28)38-26-22(24)12-20(16-34-26)14-27(2,3)4/h5,7-8,11-12,16,23-25,33,37H,6,9-10,13-15,17H2,1-4H3,(H,35,36)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397707
PNG
(CHEMBL2181907)
Show SMILES COCC(=O)N[C@@H](Cc1cc(ccc1F)C#C)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H40FN3O4/c1-6-20-8-9-24(32)22(12-20)14-25(35-28(37)19-38-5)27(36)18-33-26-16-31(10-7-11-31)39-29-23(26)13-21(17-34-29)15-30(2,3)4/h1,8-9,12-13,17,25-27,33,36H,7,10-11,14-16,18-19H2,2-5H3,(H,35,37)/t25-,26-,27+/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383854
PNG
(CHEMBL2031148)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H38FN3O4/c1-17(33)32-23(10-18-5-7-20(29)8-6-18)25(35)16-30-24-14-28(12-21(34)13-28)36-26-22(24)9-19(15-31-26)11-27(2,3)4/h5-9,15,21,23-25,30,34-35H,10-14,16H2,1-4H3,(H,32,33)/t21-,23-,24-,25+,28+/m0/s1
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Envoy Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 22: 3607-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.060
BindingDB Entry DOI: 10.7270/Q2BP03TM
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50383839
PNG
(CHEMBL2030997)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-6-8-21(29)9-7-19)25(34)17-30-24-15-28(10-5-11-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h6-9,12,16,23-25,30,34H,5,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
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Envoy Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 22: 3607-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.060
BindingDB Entry DOI: 10.7270/Q2BP03TM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392776
PNG
(CHEMBL2151151)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H39N3O3/c1-19(32)31-23(14-20-9-6-5-7-10-20)25(33)18-29-24-16-28(11-8-12-28)34-26-22(24)13-21(17-30-26)15-27(2,3)4/h5-7,9-10,13,17,23-25,29,33H,8,11-12,14-16,18H2,1-4H3,(H,31,32)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by cells based assay


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397697
PNG
(CHEMBL2181917)
Show SMILES C[C@@H](O)C(=O)N[C@@H](Cc1cccc(c1)-c1nccs1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C32H42N4O4S/c1-20(37)28(39)36-25(15-21-7-5-8-23(13-21)30-33-11-12-41-30)27(38)19-34-26-17-32(9-6-10-32)40-29-24(26)14-22(18-35-29)16-31(2,3)4/h5,7-8,11-14,18,20,25-27,34,37-38H,6,9-10,15-17,19H2,1-4H3,(H,36,39)/t20-,25+,26+,27-/m1/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397688
PNG
(CHEMBL2181896)
Show SMILES COCC(=O)N[C@@H](Cc1cccc(c1)C#C)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H41N3O4/c1-6-21-9-7-10-22(13-21)15-25(34-28(36)20-37-5)27(35)19-32-26-17-31(11-8-12-31)38-29-24(26)14-23(18-33-29)16-30(2,3)4/h1,7,9-10,13-14,18,25-27,32,35H,8,11-12,15-17,19-20H2,2-5H3,(H,34,36)/t25-,26-,27+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392773
PNG
(CHEMBL2151148)
Show SMILES CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(-c4ccccn4)c(=O)n(c3)C3CCCC3)c2c1
Show InChI InChI=1S/C40H46N4O4/c1-2-27-16-17-37-31(21-27)35(24-40(48-37)18-10-19-40)42-25-36(45)34(22-28-11-4-3-5-12-28)43-38(46)29-23-32(33-15-8-9-20-41-33)39(47)44(26-29)30-13-6-7-14-30/h3-5,8-9,11-12,15-17,20-21,23,26,30,34-36,42,45H,2,6-7,10,13-14,18-19,22,24-25H2,1H3,(H,43,46)/t34-,35-,36+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392777
PNG
(CHEMBL2151152)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-20-8-5-6-9-22(20)29)25(34)17-30-24-15-28(10-7-11-28)35-26-21(24)12-19(16-31-26)14-27(2,3)4/h5-6,8-9,12,16,23-25,30,34H,7,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392771
PNG
(CHEMBL2151244)
Show SMILES COc1ccc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc23)cc1F
Show InChI InChI=1S/C29H40FN3O4/c1-18(34)33-23(13-19-7-8-26(36-5)22(30)12-19)25(35)17-31-24-15-29(9-6-10-29)37-27-21(24)11-20(16-32-27)14-28(2,3)4/h7-8,11-12,16,23-25,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397706
PNG
(CHEMBL2181908)
Show SMILES CC(=O)N[C@@H](Cc1cccc(c1)-c1nccs1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H40N4O3S/c1-20(36)35-25(15-21-7-5-8-23(13-21)29-32-11-12-39-29)27(37)19-33-26-17-31(9-6-10-31)38-28-24(26)14-22(18-34-28)16-30(2,3)4/h5,7-8,11-14,18,25-27,33,37H,6,9-10,15-17,19H2,1-4H3,(H,35,36)/t25-,26-,27+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397709
PNG
(CHEMBL2181905)
Show SMILES COCC(=O)N[C@@H](Cc1ccc(F)c(c1)C#C)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C31H40FN3O4/c1-6-22-12-20(8-9-24(22)32)14-25(35-28(37)19-38-5)27(36)18-33-26-16-31(10-7-11-31)39-29-23(26)13-21(17-34-29)15-30(2,3)4/h1,8-9,12-13,17,25-27,33,36H,7,10-11,14-16,18-19H2,2-5H3,(H,35,37)/t25-,26-,27+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447275
PNG
(CHEMBL3114185)
Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1
Show InChI InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)/t16-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)


Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50383846
PNG
(CHEMBL2031142)
Show SMILES C[C@H]1C[C@]2(C1)C[C@H](NC[C@@H](O)[C@H](Cc1ccc(F)c(F)c1)NC(C)=O)c1cc(CC(C)(C)C)cnc1O2
Show InChI InChI=1S/C29H39F2N3O3/c1-17-11-29(12-17)14-25(21-8-20(13-28(3,4)5)15-33-27(21)37-29)32-16-26(36)24(34-18(2)35)10-19-6-7-22(30)23(31)9-19/h6-9,15,17,24-26,32,36H,10-14,16H2,1-5H3,(H,34,35)/t17-,24-,25-,26+,29-/m0/s1
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Envoy Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 22: 3607-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.060
BindingDB Entry DOI: 10.7270/Q2BP03TM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392780
PNG
(CHEMBL2151235)
Show SMILES CC(=O)N[C@@H](Cc1cccc(c1)C(F)(F)F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H38F3N3O3/c1-18(36)35-23(13-19-7-5-8-21(11-19)29(30,31)32)25(37)17-33-24-15-28(9-6-10-28)38-26-22(24)12-20(16-34-26)14-27(2,3)4/h5,7-8,11-12,16,23-25,33,37H,6,9-10,13-15,17H2,1-4H3,(H,35,36)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by cells based assay


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392783
PNG
(CHEMBL2151238)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H40FN3O3/c1-18-11-20(7-8-23(18)30)13-24(33-19(2)34)26(35)17-31-25-15-29(9-6-10-29)36-27-22(25)12-21(16-32-27)14-28(3,4)5/h7-8,11-12,16,24-26,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t24-,25-,26+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Glucokinase regulatory protein


(Homo sapiens (Human))
BDBM50447275
PNG
(CHEMBL3114185)
Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1
Show InChI InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)/t16-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by A...


J Med Chem 57: 3094-116 (2014)


Article DOI: 10.1021/jm5000497
BindingDB Entry DOI: 10.7270/Q2V126BF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (Human))
BDBM50383838
PNG
(CHEMBL2030996)
Show SMILES CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-7-5-8-21(29)11-19)25(34)17-30-24-15-28(9-6-10-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h5,7-8,11-12,16,23-25,30,34H,6,9-10,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Envoy Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 22: 3607-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.060
BindingDB Entry DOI: 10.7270/Q2BP03TM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383856
PNG
(CHEMBL2031150)
Show SMILES CC(C)(C)Cc1cnc2O[C@@]3(C[C@H](O)C3)C[C@H](NC[C@@H](O)[C@H](Cc3ccc(F)cc3)NC(=O)CF)c2c1
Show InChI InChI=1S/C28H37F2N3O4/c1-27(2,3)10-18-8-21-23(13-28(11-20(34)12-28)37-26(21)32-15-18)31-16-24(35)22(33-25(36)14-29)9-17-4-6-19(30)7-5-17/h4-8,15,20,22-24,31,34-35H,9-14,16H2,1-3H3,(H,33,36)/t20-,22-,23-,24+,28+/m0/s1
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Envoy Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 22: 3607-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.060
BindingDB Entry DOI: 10.7270/Q2BP03TM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383845
PNG
(CHEMBL2031141)
Show SMILES C[C@H]1C[C@@]2(C1)C[C@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(C)=O)c1cc(CC(C)(C)C)cnc1O2
Show InChI InChI=1S/C29H40FN3O3/c1-18-12-29(13-18)15-25(23-10-21(14-28(3,4)5)16-32-27(23)36-29)31-17-26(35)24(33-19(2)34)11-20-6-8-22(30)9-7-20/h6-10,16,18,24-26,31,35H,11-15,17H2,1-5H3,(H,33,34)/t18-,24-,25-,26+,29+/m0/s1
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Envoy Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 22: 3607-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.060
BindingDB Entry DOI: 10.7270/Q2BP03TM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50397692
PNG
(CHEMBL2181892)
Show SMILES COCC(=O)N[C@@H](Cc1cccc(c1)-c1nccs1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C32H42N4O4S/c1-31(2,3)16-22-14-24-26(17-32(9-6-10-32)40-29(24)35-18-22)34-19-27(37)25(36-28(38)20-39-4)15-21-7-5-8-23(13-21)30-33-11-12-41-30/h5,7-8,11-14,18,25-27,34,37H,6,9-10,15-17,19-20H2,1-4H3,(H,36,38)/t25-,26-,27+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9025-44 (2012)


Article DOI: 10.1021/jm300118s
BindingDB Entry DOI: 10.7270/Q298885R
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50437546
PNG
(CHEMBL2407487)
Show SMILES CC(C)(C)Cc1cnc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@@H]3Cc4cccc(CCCCCCC(=O)N3)c4)c2c1
Show InChI InChI=1S/C33H47N3O3/c1-32(2,3)19-25-17-26-28(20-33(14-9-15-33)39-31(26)35-21-25)34-22-29(37)27-18-24-12-8-11-23(16-24)10-6-4-5-7-13-30(38)36-27/h8,11-12,16-17,21,27-29,34,37H,4-7,9-10,13-15,18-20,22H2,1-3H3,(H,36,38)/t27-,28-,29+/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin D (unknown origin) by FRET assay


Bioorg Med Chem Lett 23: 4459-64 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.028
BindingDB Entry DOI: 10.7270/Q2FQ9Z1B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392787
PNG
(CHEMBL2151242)
Show SMILES COc1cc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc23)ccc1F
Show InChI InChI=1S/C29H40FN3O4/c1-18(34)33-23(12-19-7-8-22(30)26(13-19)36-5)25(35)17-31-24-15-29(9-6-10-29)37-27-21(24)11-20(16-32-27)14-28(2,3)4/h7-8,11,13,16,23-25,31,35H,6,9-10,12,14-15,17H2,1-5H3,(H,33,34)/t23-,24-,25+/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392786
PNG
(CHEMBL2151241)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(c1)C#N)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H37FN4O3/c1-18(35)34-24(12-19-6-7-23(30)21(10-19)15-31)26(36)17-32-25-14-29(8-5-9-29)37-27-22(25)11-20(16-33-27)13-28(2,3)4/h6-7,10-11,16,24-26,32,36H,5,8-9,12-14,17H2,1-4H3,(H,34,35)/t24-,25-,26+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by cells based assay


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50392776
PNG
(CHEMBL2151151)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H39N3O3/c1-19(32)31-23(14-20-9-6-5-7-10-20)25(33)18-29-24-16-28(11-8-12-28)34-26-22(24)13-21(17-30-26)15-27(2,3)4/h5-7,9-10,13,17,23-25,29,33H,8,11-12,14-16,18H2,1-4H3,(H,31,32)/t23-,24-,25+/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin D (unknown origin) by FRET assay


Bioorg Med Chem Lett 23: 4459-64 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.028
BindingDB Entry DOI: 10.7270/Q2FQ9Z1B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392783
PNG
(CHEMBL2151238)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)c(C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C29H40FN3O3/c1-18-11-20(7-8-23(18)30)13-24(33-19(2)34)26(35)17-31-25-15-29(9-6-10-29)36-27-22(25)12-21(16-32-27)14-28(3,4)5/h7-8,11-12,16,24-26,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t24-,25-,26+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by cells based assay


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50383841
PNG
(CHEMBL2031000)
Show SMILES C[C@H]1CC[C@]11C[C@H](NC[C@@H](O)[C@H](Cc2ccc(F)cc2)NC(C)=O)c2cc(CC(C)(C)C)cnc2O1
Show InChI InChI=1S/C29H40FN3O3/c1-18-10-11-29(18)15-25(23-12-21(14-28(3,4)5)16-32-27(23)36-29)31-17-26(35)24(33-19(2)34)13-20-6-8-22(30)9-7-20/h6-9,12,16,18,24-26,31,35H,10-11,13-15,17H2,1-5H3,(H,33,34)/t18-,24-,25-,26+,29-/m0/s1
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Envoy Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 22: 3607-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.060
BindingDB Entry DOI: 10.7270/Q2BP03TM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383839
PNG
(CHEMBL2030997)
Show SMILES CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-6-8-21(29)9-7-19)25(34)17-30-24-15-28(10-5-11-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h6-9,12,16,23-25,30,34H,5,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucokinase regulatory protein


(Homo sapiens (Human))
BDBM50009124
PNG
(CHEMBL3237987)
Show SMILES CC#CCC(O)(c1ccc(cc1)N1CCN(C[C@@H]1C#CC)S(=O)(=O)c1ccc(N)nc1)C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O3S/c1-3-5-13-23(32,24(25,26)27)18-7-9-19(10-8-18)31-15-14-30(17-20(31)6-4-2)35(33,34)21-11-12-22(28)29-16-21/h7-12,16,20,32H,13-15,17H2,1-2H3,(H2,28,29)/t20-,23?/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by A...


J Med Chem 57: 3094-116 (2014)


Article DOI: 10.1021/jm5000497
BindingDB Entry DOI: 10.7270/Q2V126BF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383857
PNG
(CHEMBL2031151)
Show SMILES CC(=O)N[C@@H](CC=C)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc12
Show InChI InChI=1S/C24H37N3O4/c1-6-7-19(27-15(2)28)21(30)14-25-20-12-24(10-17(29)11-24)31-22-18(20)8-16(13-26-22)9-23(3,4)5/h6,8,13,17,19-21,25,29-30H,1,7,9-12,14H2,2-5H3,(H,27,28)/t17-,19-,20-,21+,24+/m0/s1
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Envoy Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 22: 3607-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.060
BindingDB Entry DOI: 10.7270/Q2BP03TM
More data for this
Ligand-Target Pair
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