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Compile Data Set for Download or QSAR

Found 124 hits with Last Name = 'takemoto' and Initial = 'h'   
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-1,4-galactosyltransferase 1


(Homo sapiens (Human))		BDBM50324492
PNG
(CHEMBL1214871)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](COCCOCCOCCOCc3ccc4ccccc4c3)[C@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C32H44N2O20P2/c35-24-7-8-34(32(41)33-24)30-28(39)26(37)23(51-30)18-50-55(42,43)54-56(44,45)53-31-29(40)27(38)25(36)22(52-31)17-49-14-12-47-10-9-46-11-13-48-16-19-5-6-20-3-1-2-4-21(20)15-19/h1-8,15,22-23,25-31,36-40H,9-14,16-18H2,(H,42,43)(H,44,45)(H,33,35,41)/t22-,23-,25+,26-,27+,28-,29-,30-,31-/m1/s1
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 1.86E+3n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human Beta-1,4-galactosyltransferase 1

J Med Chem 53: 5607-19 (2010)


Article DOI: 10.1021/jm100612r
BindingDB Entry DOI: 10.7270/Q2WS8TFD
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))		BDBM50386963
PNG
(CHEMBL2048828)
Show SMILES C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)N[C@@H]([C@H](C)N(C)C(=O)[C@H](Cc1cccc(O)c1)NC(=O)CN)C(=O)N\C=C1/O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C40H48N10O13/c1-19(44-39(61)46-27(38(59)60)15-22-17-42-25-10-5-4-9-24(22)25)34(56)48-31(20(2)49(3)36(58)26(45-30(53)16-41)14-21-7-6-8-23(51)13-21)35(57)43-18-28-32(54)33(55)37(63-28)50-12-11-29(52)47-40(50)62/h4-13,17-20,26-27,31-33,37,42,51,54-55H,14-16,41H2,1-3H3,(H,43,57)(H,45,53)(H,48,56)(H,59,60)(H2,44,46,61)(H,47,52,62)/b28-18-/t19-,20-,26-,27-,31-,32+,33+,37+/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide substrate assessed as formation of dansylated lipid I incubated for 3 to...

Bioorg Med Chem Lett 22: 4810-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.050
BindingDB Entry DOI: 10.7270/Q2J967FP
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))		BDBM50386961
PNG
(CHEMBL2048825)
Show SMILES C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)N\C=C1\C[C@@H](O)[C@@H](O1)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C32H41N9O10/c1-15(33)28(46)40(4)17(3)25(27(45)35-14-19-12-23(42)29(51-19)41-10-9-24(43)38-32(41)50)39-26(44)16(2)36-31(49)37-22(30(47)48)11-18-13-34-21-8-6-5-7-20(18)21/h5-10,13-17,22-23,25,29,34,42H,11-12,33H2,1-4H3,(H,35,45)(H,39,44)(H,47,48)(H2,36,37,49)(H,38,43,50)/b19-14-/t15-,16-,17-,22-,23+,25-,29+/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide substrate assessed as formation of dansylated lipid I incubated for 3 to...

Bioorg Med Chem Lett 22: 4810-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.050
BindingDB Entry DOI: 10.7270/Q2J967FP
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))		BDBM50386960
PNG
(CHEMBL2048826)
Show SMILES C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)N\C=C1/O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C32H41N9O11/c1-14(33)28(47)40(4)16(3)23(27(46)35-13-21-24(43)25(44)29(52-21)41-10-9-22(42)38-32(41)51)39-26(45)15(2)36-31(50)37-20(30(48)49)11-17-12-34-19-8-6-5-7-18(17)19/h5-10,12-16,20,23-25,29,34,43-44H,11,33H2,1-4H3,(H,35,46)(H,39,45)(H,48,49)(H2,36,37,50)(H,38,42,51)/b21-13-/t14-,15-,16-,20-,23-,24+,25+,29+/m0/s1
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Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide substrate assessed as formation of dansylated lipid I incubated for 3 to...

Bioorg Med Chem Lett 22: 4810-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.050
BindingDB Entry DOI: 10.7270/Q2J967FP
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))		BDBM50386965
PNG
(CHEMBL2048830)
Show SMILES C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)N[C@@H]([C@H](C)N(C)C(=O)CN)C(=O)N\C=C1/O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C31H39N9O11/c1-14(35-30(49)36-19(29(47)48)10-16-12-33-18-7-5-4-6-17(16)18)26(45)38-23(15(2)39(3)22(42)11-32)27(46)34-13-20-24(43)25(44)28(51-20)40-9-8-21(41)37-31(40)50/h4-9,12-15,19,23-25,28,33,43-44H,10-11,32H2,1-3H3,(H,34,46)(H,38,45)(H,47,48)(H2,35,36,49)(H,37,41,50)/b20-13-/t14-,15-,19-,23-,24+,25+,28+/m0/s1
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n/an/a 65n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide substrate assessed as formation of dansylated lipid I incubated for 3 to...

Bioorg Med Chem Lett 22: 4810-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.050
BindingDB Entry DOI: 10.7270/Q2J967FP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50226448
PNG
((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 |c:24|
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
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n/an/a 160n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...

Bioorg Med Chem 21: 6506-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.036
BindingDB Entry DOI: 10.7270/Q25H7K6Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))		BDBM50386966
PNG
(CHEMBL2048831)
Show SMILES C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)N[C@H]([C@H](C)N(C)C(=O)[C@H](Cc1cccc(O)c1)NC(=O)CN)C(=O)N\C=C1/O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C40H48N10O13/c1-19(44-39(61)46-27(38(59)60)15-22-17-42-25-10-5-4-9-24(22)25)34(56)48-31(20(2)49(3)36(58)26(45-30(53)16-41)14-21-7-6-8-23(51)13-21)35(57)43-18-28-32(54)33(55)37(63-28)50-12-11-29(52)47-40(50)62/h4-13,17-20,26-27,31-33,37,42,51,54-55H,14-16,41H2,1-3H3,(H,43,57)(H,45,53)(H,48,56)(H,59,60)(H2,44,46,61)(H,47,52,62)/b28-18-/t19-,20-,26-,27-,31+,32+,33+,37+/m0/s1
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Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide substrate assessed as formation of dansylated lipid I incubated for 3 to...

Bioorg Med Chem Lett 22: 4810-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.050
BindingDB Entry DOI: 10.7270/Q2J967FP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50493633
PNG
(CHEMBL2437434)
Show SMILES OC(=O)C(F)(F)F.CN1C(=O)C[C@@](C)(CCc2cccc(c2)-c2ccccc2)N=C1N |r,c:29|
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
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n/an/a 1.30E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...

Bioorg Med Chem 21: 6506-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.036
BindingDB Entry DOI: 10.7270/Q25H7K6Q
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50493644
PNG
(CHEMBL2437437)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(C[C@H]1c1cccc(\C=C\c2ccccc2)c1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:35|
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
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n/an/a 2.90E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...

Bioorg Med Chem 21: 6506-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.036
BindingDB Entry DOI: 10.7270/Q25H7K6Q
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50493654
PNG
(CHEMBL2437444)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(C[C@H]1c1cccc(c1)-c1cccc(OC)c1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:35|
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
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Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...

Bioorg Med Chem 21: 6506-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.036
BindingDB Entry DOI: 10.7270/Q25H7K6Q
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50493647
PNG
(CHEMBL2437436)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(C[C@H]1c1cccc(CCc2ccccc2)c1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:35|
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
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Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...

Bioorg Med Chem 21: 6506-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.036
BindingDB Entry DOI: 10.7270/Q25H7K6Q
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))		BDBM50386962
PNG
(CHEMBL2048827)
Show SMILES C[C@H](N)C(=O)N(C)[C@@H](C)[C@@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)N\C=C1/O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C32H41N9O11/c1-14(33)28(47)40(4)16(3)23(27(46)35-13-21-24(43)25(44)29(52-21)41-10-9-22(42)38-32(41)51)39-26(45)15(2)36-31(50)37-20(30(48)49)11-17-12-34-19-8-6-5-7-18(17)19/h5-10,12-16,20,23-25,29,34,43-44H,11,33H2,1-4H3,(H,35,46)(H,39,45)(H,48,49)(H2,36,37,50)(H,38,42,51)/b21-13-/t14-,15-,16-,20-,23+,24+,25+,29+/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide substrate assessed as formation of dansylated lipid I incubated for 3 to...

Bioorg Med Chem Lett 22: 4810-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.050
BindingDB Entry DOI: 10.7270/Q2J967FP
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))		BDBM50386964
PNG
(CHEMBL2048829)
Show SMILES C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)N[C@@H]([C@H](C)N(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N\C=C1/O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C40H48N10O13/c1-19(44-39(61)46-27(38(59)60)15-22-17-42-25-7-5-4-6-24(22)25)34(56)48-31(20(2)49(3)36(58)26(45-30(53)16-41)14-21-8-10-23(51)11-9-21)35(57)43-18-28-32(54)33(55)37(63-28)50-13-12-29(52)47-40(50)62/h4-13,17-20,26-27,31-33,37,42,51,54-55H,14-16,41H2,1-3H3,(H,43,57)(H,45,53)(H,48,56)(H,59,60)(H2,44,46,61)(H,47,52,62)/b28-18-/t19-,20-,26-,27-,31-,32+,33+,37+/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide substrate assessed as formation of dansylated lipid I incubated for 3 to...

Bioorg Med Chem Lett 22: 4810-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.050
BindingDB Entry DOI: 10.7270/Q2J967FP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50226453
PNG
(2-amino-6-[2-(3'-methoxy-1,1'-biphenyl-3-yl)ethyl]...)
Show SMILES COc1cccc(c1)-c1cccc(CCc2cc(=O)n(C)c(N)n2)c1
Show InChI InChI=1S/C20H21N3O2/c1-23-19(24)13-17(22-20(23)21)10-9-14-5-3-6-15(11-14)16-7-4-8-18(12-16)25-2/h3-8,11-13H,9-10H2,1-2H3,(H2,21,22)
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n/an/a 4.20E+3n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (43-454 amino acids) expressed in Escherichia coli BL21 using SEVNLDAEFRHDSGYEK-biotinafter 3 hrs by ELISA

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397271
PNG
(CHEMBL2169933)
Show SMILES COc1cccc(c1)-c1cccc(c1)[C@@H]1C[C@@H]1c1cc(=O)n(C)c(N)n1 |r|
Show InChI InChI=1S/C21H21N3O2/c1-24-20(25)12-19(23-21(24)22)18-11-17(18)15-7-3-5-13(9-15)14-6-4-8-16(10-14)26-2/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1
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n/an/a 4.60E+3n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (43-454 amino acids) expressed in Escherichia coli BL21 using SEVNLDAEFRHDSGYEK-biotinafter 3 hrs by ELISA

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM50226453
PNG
(2-amino-6-[2-(3'-methoxy-1,1'-biphenyl-3-yl)ethyl]...)
Show SMILES COc1cccc(c1)-c1cccc(CCc2cc(=O)n(C)c(N)n2)c1
Show InChI InChI=1S/C20H21N3O2/c1-23-19(24)13-17(22-20(23)21)10-9-14-5-3-6-15(11-14)16-7-4-8-18(12-16)25-2/h3-8,11-13H,9-10H2,1-2H3,(H2,21,22)
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n/an/a 5.90E+3n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


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

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50493635
PNG
(CHEMBL2437441)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(C[C@H]1c1cccc(c1)-c1cccs1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:32|
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
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n/an/a 6.10E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...

Bioorg Med Chem 21: 6506-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.036
BindingDB Entry DOI: 10.7270/Q25H7K6Q
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50226449
PNG
(2-amino-6-[2-(1,1'-biphenyl-3-yl)ethyl]-3-methylpy...)
Show SMILES Cn1c(N)nc(CCc2cccc(c2)-c2ccccc2)cc1=O
Show InChI InChI=1S/C19H19N3O/c1-22-18(23)13-17(21-19(22)20)11-10-14-6-5-9-16(12-14)15-7-3-2-4-8-15/h2-9,12-13H,10-11H2,1H3,(H2,20,21)
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n/an/a 6.50E+3n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (43-454 amino acids) expressed in Escherichia coli BL21 using SEVNLDAEFRHDSGYEK-biotinafter 3 hrs by ELISA

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50493634
PNG
(CHEMBL2437438)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(C[C@H]1c1cccc(c1)-c1ccsc1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:32|
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
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n/an/a 7.50E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...

Bioorg Med Chem 21: 6506-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.036
BindingDB Entry DOI: 10.7270/Q25H7K6Q
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50493650
PNG
(CHEMBL2437443)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(C[C@H]1c1cccc(c1)-c1ccccc1OC)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:35|
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
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n/an/a 7.50E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...

Bioorg Med Chem 21: 6506-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.036
BindingDB Entry DOI: 10.7270/Q25H7K6Q
More data for this
Ligand-Target Pair
CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase


(Rattus norvegicus)		BDBM50324493
PNG
(CHEMBL1214872 | Cytidine-5'-monophospho-5-(2-(4-((...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)c1cn(CC(=O)N[C@@H]2[C@@H](O)C[C@](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3ccc(N)nc3=O)(O[C@H]2[C@H](O)[C@H](O)CO)C([O-])=O)nn1 |r|
Show InChI InChI=1S/C40H54N7O18P/c1-38-9-6-21-20-5-3-19(49)12-18(20)2-4-22(21)23(38)7-10-39(38,59)27-14-46(45-44-27)15-29(52)43-30-24(50)13-40(36(56)57,64-34(30)31(53)25(51)16-48)65-66(60,61)62-17-26-32(54)33(55)35(63-26)47-11-8-28(41)42-37(47)58/h3,5,8,11-12,14,21-26,30-35,48-51,53-55,59H,2,4,6-7,9-10,13,15-17H2,1H3,(H,43,52)(H,56,57)(H,60,61)(H2,41,42,58)/p-2/t21-,22-,23+,24+,25-,26-,30-,31-,32-,33-,34-,35-,38+,39-,40-/m1/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant alpha 2,3-(N)-sialyltransferase 3

J Med Chem 53: 5607-19 (2010)


Article DOI: 10.1021/jm100612r
BindingDB Entry DOI: 10.7270/Q2WS8TFD
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50493637
PNG
(CHEMBL2437446)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(C[C@H]1c1cccc(c1)-c1cccc(OCCC)c1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:37|
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
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n/an/a 8.40E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...

Bioorg Med Chem 21: 6506-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.036
BindingDB Entry DOI: 10.7270/Q25H7K6Q
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Staphylococcus aureus (strain MRSA252))		BDBM50386967
PNG
(CHEMBL2048832)
Show SMILES C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)N[C@H]([C@H](C)N(C)C(=O)[C@@H](Cc1cccc(O)c1)NC(=O)CN)C(=O)N\C=C1/O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C40H48N10O13/c1-19(44-39(61)46-27(38(59)60)15-22-17-42-25-10-5-4-9-24(22)25)34(56)48-31(20(2)49(3)36(58)26(45-30(53)16-41)14-21-7-6-8-23(51)13-21)35(57)43-18-28-32(54)33(55)37(63-28)50-12-11-29(52)47-40(50)62/h4-13,17-20,26-27,31-33,37,42,51,54-55H,14-16,41H2,1-3H3,(H,43,57)(H,45,53)(H,48,56)(H,59,60)(H2,44,46,61)(H,47,52,62)/b28-18-/t19-,20-,26+,27-,31+,32+,33+,37+/m0/s1
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n/an/a 8.90E+3n/an/an/an/an/an/a



Shionogi& Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide substrate assessed as formation of dansylated lipid I incubated for 3 to...

Bioorg Med Chem Lett 22: 4810-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.050
BindingDB Entry DOI: 10.7270/Q2J967FP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397246
PNG
(CHEMBL2172802)
Show SMILES CCSc1cccc(c1)-c1ccc(cc1)[C@@H]1C[C@@H]1c1cc(=O)n(C)c(N)n1 |r|
Show InChI InChI=1S/C22H23N3OS/c1-3-27-17-6-4-5-16(11-17)14-7-9-15(10-8-14)18-12-19(18)20-13-21(26)25(2)22(23)24-20/h4-11,13,18-19H,3,12H2,1-2H3,(H2,23,24)/t18-,19-/m0/s1
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n/an/a 9.10E+3n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


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

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50493643
PNG
(CHEMBL2437442)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(C[C@H]1c1cccc(c1)-c1ccccc1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:33|
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
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n/an/a 9.30E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...

Bioorg Med Chem 21: 6506-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.036
BindingDB Entry DOI: 10.7270/Q25H7K6Q
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397253
PNG
(CHEMBL2172795)
Show SMILES CCOc1cccc(c1)-c1ccc(cc1)[C@@H]1C[C@@H]1c1cc(=O)n(C)c(N)n1 |r|
Show InChI InChI=1S/C22H23N3O2/c1-3-27-17-6-4-5-16(11-17)14-7-9-15(10-8-14)18-12-19(18)20-13-21(26)25(2)22(23)24-20/h4-11,13,18-19H,3,12H2,1-2H3,(H2,23,24)/t18-,19-/m0/s1
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n/an/a 1.02E+4n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


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

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397248
PNG
(CHEMBL2172800)
Show SMILES CCCc1cccc(c1)-c1ccc(cc1)[C@@H]1C[C@@H]1c1cc(=O)n(C)c(N)n1 |r|
Show InChI InChI=1S/C23H25N3O/c1-3-5-15-6-4-7-18(12-15)16-8-10-17(11-9-16)19-13-20(19)21-14-22(27)26(2)23(24)25-21/h4,6-12,14,19-20H,3,5,13H2,1-2H3,(H2,24,25)/t19-,20-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


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

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50493655
PNG
(CHEMBL2437439)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(C[C@H]1c1cccc(c1)-c1cccnc1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:33|
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
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n/an/a 1.18E+4n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...

Bioorg Med Chem 21: 6506-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.036
BindingDB Entry DOI: 10.7270/Q25H7K6Q
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397255
PNG
(CHEMBL2172793)
Show SMILES COc1cncc(n1)-c1ccc(cc1)[C@@H]1C[C@@H]1c1cc(=O)n(C)c(N)n1 |r|
Show InChI InChI=1S/C19H19N5O2/c1-24-18(25)8-15(23-19(24)20)14-7-13(14)11-3-5-12(6-4-11)16-9-21-10-17(22-16)26-2/h3-6,8-10,13-14H,7H2,1-2H3,(H2,20,23)/t13-,14-/m0/s1
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n/an/a 1.26E+4n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


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

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397252
PNG
(CHEMBL2172796)
Show SMILES CCCOc1cccc(c1)-c1ccc(cc1)[C@@H]1C[C@@H]1c1cc(=O)n(C)c(N)n1 |r|
Show InChI InChI=1S/C23H25N3O2/c1-3-11-28-18-6-4-5-17(12-18)15-7-9-16(10-8-15)19-13-20(19)21-14-22(27)26(2)23(24)25-21/h4-10,12,14,19-20H,3,11,13H2,1-2H3,(H2,24,25)/t19-,20-/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


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

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397262
PNG
(CHEMBL2169942)
Show SMILES Cn1c(N)nc(cc1=O)[C@H]1C[C@H]1c1ccc(cc1)-c1cccs1 |r|
Show InChI InChI=1S/C18H17N3OS/c1-21-17(22)10-15(20-18(21)19)14-9-13(14)11-4-6-12(7-5-11)16-3-2-8-23-16/h2-8,10,13-14H,9H2,1H3,(H2,19,20)/t13-,14-/m0/s1
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n/an/a 1.41E+4n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


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

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397254
PNG
(CHEMBL2172794)
Show SMILES COc1cccc(c1)-c1ccc(cc1)[C@@H]1C[C@@H]1c1cc(=O)n(C)c(N)n1 |r|
Show InChI InChI=1S/C21H21N3O2/c1-24-20(25)12-19(23-21(24)22)18-11-17(18)14-8-6-13(7-9-14)15-4-3-5-16(10-15)26-2/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1
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n/an/a 1.43E+4n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


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

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397247
PNG
(CHEMBL2172801)
Show SMILES CSc1cccc(c1)-c1ccc(cc1)[C@@H]1C[C@@H]1c1cc(=O)n(C)c(N)n1 |r|
Show InChI InChI=1S/C21H21N3OS/c1-24-20(25)12-19(23-21(24)22)18-11-17(18)14-8-6-13(7-9-14)15-4-3-5-16(10-15)26-2/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1
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n/an/a 1.49E+4n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


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

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50493649
PNG
(CHEMBL2434994)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(C[C@H]1c1cccc(c1)-c1cccc(NC(C)=O)c1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:37|
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
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n/an/a 1.66E+4n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...

Bioorg Med Chem 21: 6506-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.036
BindingDB Entry DOI: 10.7270/Q25H7K6Q
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397265
PNG
(CHEMBL2169939)
Show SMILES Cc1cccc(c1)-c1ccc(cc1)[C@@H]1C[C@@H]1c1cc(=O)n(C)c(N)n1 |r|
Show InChI InChI=1S/C21H21N3O/c1-13-4-3-5-16(10-13)14-6-8-15(9-7-14)17-11-18(17)19-12-20(25)24(2)21(22)23-19/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1
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n/an/a 1.71E+4n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


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

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))		BDBM50493641
PNG
(CHEMBL2437454)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(C[C@H]1c1ccccc1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:26|
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
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n/an/a 1.80E+4n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...

Bioorg Med Chem 21: 6506-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.036
BindingDB Entry DOI: 10.7270/Q25H7K6Q
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397274
PNG
(CHEMBL2169930)
Show SMILES Cn1c(N)nc(CCc2cccc(Br)c2)cc1=O
Show InChI InChI=1S/C13H14BrN3O/c1-17-12(18)8-11(16-13(17)15)6-5-9-3-2-4-10(14)7-9/h2-4,7-8H,5-6H2,1H3,(H2,15,16)
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n/an/a 1.98E+4n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (43-454 amino acids) expressed in Escherichia coli BL21 using SEVNLDAEFRHDSGYEK-biotinafter 3 hrs by ELISA

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397244
PNG
(CHEMBL2172804)
Show SMILES Cn1c(N)nc(cc1=O)[C@H]1C[C@H]1c1ccc(cc1)-c1cccc(CC#N)c1 |r|
Show InChI InChI=1S/C22H20N4O/c1-26-21(27)13-20(25-22(26)24)19-12-18(19)16-7-5-15(6-8-16)17-4-2-3-14(11-17)9-10-23/h2-8,11,13,18-19H,9,12H2,1H3,(H2,24,25)/t18-,19-/m0/s1
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n/an/a 2.06E+4n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


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

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50493636
PNG
(CHEMBL2437440)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(C[C@H]1c1cccc(c1)-c1cccc(CO)c1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:35|
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
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n/an/a 2.08E+4n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...

Bioorg Med Chem 21: 6506-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.036
BindingDB Entry DOI: 10.7270/Q25H7K6Q
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50491275
PNG
(CHEMBL2381680)
Show SMILES Cn1c(N)nc(cc1=O)[C@H]1C[C@H]1c1cccc(CCc2ccccc2)c1 |r|
Show InChI InChI=1S/C22H23N3O/c1-25-21(26)14-20(24-22(25)23)19-13-18(19)17-9-5-8-16(12-17)11-10-15-6-3-2-4-7-15/h2-9,12,14,18-19H,10-11,13H2,1H3,(H2,23,24)/t18-,19-/m0/s1
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n/an/a 2.22E+4n/an/an/an/an/an/a



Shionogi & Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay

Bioorg Med Chem Lett 23: 2912-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.056
BindingDB Entry DOI: 10.7270/Q23T9M5X
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397249
PNG
(CHEMBL2172799)
Show SMILES CCc1cccc(c1)-c1ccc(cc1)[C@@H]1C[C@@H]1c1cc(=O)n(C)c(N)n1 |r|
Show InChI InChI=1S/C22H23N3O/c1-3-14-5-4-6-17(11-14)15-7-9-16(10-8-15)18-12-19(18)20-13-21(26)25(2)22(23)24-20/h4-11,13,18-19H,3,12H2,1-2H3,(H2,23,24)/t18-,19-/m0/s1
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n/an/a 2.32E+4n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


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

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50493648
PNG
(CHEMBL2437445)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1(C[C@H]1c1cccc(c1)-c1ccc(OC)cc1)[C@]1(C)CC(=O)N(C)C(N)=N1 |r,c:35|
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
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n/an/a 2.33E+4n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescenc...

Bioorg Med Chem 21: 6506-22 (2013)


Article DOI: 10.1016/j.bmc.2013.08.036
BindingDB Entry DOI: 10.7270/Q25H7K6Q
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397245
PNG
(CHEMBL2172803)
Show SMILES COCc1cccc(c1)-c1ccc(cc1)[C@@H]1C[C@@H]1c1cc(=O)n(C)c(N)n1 |r|
Show InChI InChI=1S/C22H23N3O2/c1-25-21(26)12-20(24-22(25)23)19-11-18(19)16-8-6-15(7-9-16)17-5-3-4-14(10-17)13-27-2/h3-10,12,18-19H,11,13H2,1-2H3,(H2,23,24)/t18-,19-/m0/s1
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n/an/a 2.43E+4n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


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

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397243
PNG
(CHEMBL2169922)
Show SMILES Cn1c(N)nc(cc1=O)[C@H]1C[C@H]1c1ccc(cc1)-c1cccc(CCO)c1 |r|
Show InChI InChI=1S/C22H23N3O2/c1-25-21(27)13-20(24-22(25)23)19-12-18(19)16-7-5-15(6-8-16)17-4-2-3-14(11-17)9-10-26/h2-8,11,13,18-19,26H,9-10,12H2,1H3,(H2,23,24)/t18-,19-/m0/s1
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n/an/a 2.45E+4n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


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

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397267
PNG
(CHEMBL2169937)
Show SMILES Cn1c(N)nc(cc1=O)[C@H]1C[C@H]1c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C20H19N3O/c1-23-19(24)12-18(22-20(23)21)17-11-16(17)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,12,16-17H,11H2,1H3,(H2,21,22)/t16-,17-/m0/s1
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n/an/a 2.56E+4n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


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

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50226449
PNG
(2-amino-6-[2-(1,1'-biphenyl-3-yl)ethyl]-3-methylpy...)
Show SMILES Cn1c(N)nc(CCc2cccc(c2)-c2ccccc2)cc1=O
Show InChI InChI=1S/C19H19N3O/c1-22-18(23)13-17(21-19(22)20)11-10-14-6-5-9-16(12-14)15-7-3-2-4-8-15/h2-9,12-13H,10-11H2,1H3,(H2,20,21)
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n/an/a 2.90E+4n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


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

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50491266
PNG
(CHEMBL2381677)
Show SMILES COc1ccc(cc1)-c1cccc(c1)[C@@H]1C[C@@H]1c1cc(=O)n(C)c(N)n1 |r|
Show InChI InChI=1S/C21H21N3O2/c1-24-20(25)12-19(23-21(24)22)18-11-17(18)15-5-3-4-14(10-15)13-6-8-16(26-2)9-7-13/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1
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n/an/a 3.08E+4n/an/an/an/an/an/a



Shionogi & Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay

Bioorg Med Chem Lett 23: 2912-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.056
BindingDB Entry DOI: 10.7270/Q23T9M5X
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397250
PNG
(CHEMBL2172798)
Show SMILES Cn1c(N)nc(cc1=O)[C@H]1C[C@H]1c1ccc(cc1)-c1cccc(OCC2CC2)c1 |r|
Show InChI InChI=1S/C24H25N3O2/c1-27-23(28)13-22(26-24(27)25)21-12-20(21)17-9-7-16(8-10-17)18-3-2-4-19(11-18)29-14-15-5-6-15/h2-4,7-11,13,15,20-21H,5-6,12,14H2,1H3,(H2,25,26)/t20-,21-/m0/s1
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n/an/a 3.41E+4n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


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

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50397266
PNG
(CHEMBL2169938)
Show SMILES Cc1ccccc1-c1ccc(cc1)[C@@H]1C[C@@H]1c1cc(=O)n(C)c(N)n1 |r|
Show InChI InChI=1S/C21H21N3O/c1-13-5-3-4-6-16(13)14-7-9-15(10-8-14)17-11-18(17)19-12-20(25)24(2)21(22)23-19/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1
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n/an/a 3.94E+4n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


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

J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50491270
PNG
(CHEMBL2381578)
Show SMILES CCOc1cccc(c1)-c1cccc(c1)[C@@H]1C[C@@H]1c1cc(=O)n(C)c(N)n1 |r|
Show InChI InChI=1S/C22H23N3O2/c1-3-27-17-9-5-7-15(11-17)14-6-4-8-16(10-14)18-12-19(18)20-13-21(26)25(2)22(23)24-20/h4-11,13,18-19H,3,12H2,1-2H3,(H2,23,24)/t18-,19-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.94E+4n/an/an/an/an/an/a



Shionogi & Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay

Bioorg Med Chem Lett 23: 2912-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.056
BindingDB Entry DOI: 10.7270/Q23T9M5X
More data for this
Ligand-Target Pair
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