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Compile Data Set for Download or QSAR

Found 137 hits with Last Name = 'may' and Initial = 'pc'   
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))		BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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 1.60n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase

Bioorg Med Chem Lett 13: 4335-9 (2003)


BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-secretase 1


(Mus musculus (Mouse))		BDBM400979
PNG
(US9999624, Compound 4)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]12CN(C[C@H]1CSC(N)=N2)c1ncc(F)cn1 |r,c:29|
Show InChI InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1
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n/an/a 0.275n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Amyloid-beta level incubated for 24 hrs by sandwich ELISA assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Mus musculus (Mouse))		BDBM150693
PNG
(US8987254, 8 | US9999624, 9)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F |r,t:1|
Show InChI InChI=1S/C22H17F4N7OS/c23-12-3-17(26)18(28-5-12)19(34)31-14-1-2-16(25)15(4-14)22-10-33(21-29-6-13(24)7-30-21)8-11(22)9-35-20(27)32-22/h1-7,11H,8-10H2,(H2,27,32)(H,31,34)/t11-,22-/m0/s1
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n/an/a 0.309n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Amyloid-beta level incubated for 24 hrs by sandwich ELISA assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM400643
PNG
(N-[3-[(4aR,7aS)-2-Amino-6-(5-fluoropyrimidin-2-yl)...)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:1|
Show InChI InChI=1S/C23H18F2N8OS/c24-15-8-29-22(30-9-15)33-10-14-11-35-21(27)32-23(14,12-33)17-5-16(2-3-18(17)25)31-20(34)19-4-1-13(6-26)7-28-19/h1-5,7-9,14H,10-12H2,(H2,27,32)(H,31,34)/t14-,23-/m0/s1
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n/an/a 0.358n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution ...

Bioorg Med Chem 17: 7301-12 (2009)


BindingDB Entry DOI: 10.7270/Q27H1MZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM150688
PNG
(US8987254, 3 | US9999624, 3)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C22H18F3N7OS/c23-13-1-4-18(27-6-13)19(33)30-15-2-3-17(25)16(5-15)22-11-32(21-28-7-14(24)8-29-21)9-12(22)10-34-20(26)31-22/h1-8,12H,9-11H2,(H2,26,31)(H,30,33)/t12-,22-/m0/s1
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n/an/a 0.388n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BACE2 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate by FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM400607
PNG
(US9999624, 6)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cccc(NC(=O)c2ccc(cn2)C#N)c1 |t:1|
Show InChI InChI=1S/C23H19FN8OS/c24-17-9-28-22(29-10-17)32-11-16-12-34-21(26)31-23(16,13-32)15-2-1-3-18(6-15)30-20(33)19-5-4-14(7-25)8-27-19/h1-6,8-10,16H,11-13H2,(H2,26,31)(H,30,33)/t16-,23+/m0/s1
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n/an/a 0.450n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution ...

Bioorg Med Chem 17: 7301-12 (2009)


BindingDB Entry DOI: 10.7270/Q27H1MZB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Mus musculus (Mouse))		BDBM150688
PNG
(US8987254, 3 | US9999624, 3)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C22H18F3N7OS/c23-13-1-4-18(27-6-13)19(33)30-15-2-3-17(25)16(5-15)22-11-32(21-28-7-14(24)8-29-21)9-12(22)10-34-20(26)31-22/h1-8,12H,9-11H2,(H2,26,31)(H,30,33)/t12-,22-/m0/s1
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n/an/a 0.481n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Amyloid-beta level incubated for 24 hrs by sandwich ELISA assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM400331
PNG
(US9999624, 2)
Show SMILES COc1cnc(cn1)C(=O)Nc1cccc(c1)[C@]12CN(C[C@H]1CSC(N)=N2)c1ncc(F)cn1 |c:28|
Show InChI InChI=1S/C22H21FN8O2S/c1-33-18-9-25-17(8-26-18)19(32)29-16-4-2-3-13(5-16)22-12-31(21-27-6-15(23)7-28-21)10-14(22)11-34-20(24)30-22/h2-9,14H,10-12H2,1H3,(H2,24,30)(H,29,32)/t14-,22+/m0/s1
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n/an/a 0.482n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution ...

Bioorg Med Chem 17: 7301-12 (2009)


BindingDB Entry DOI: 10.7270/Q27H1MZB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM150693
PNG
(US8987254, 8 | US9999624, 9)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F |r,t:1|
Show InChI InChI=1S/C22H17F4N7OS/c23-12-3-17(26)18(28-5-12)19(34)31-14-1-2-16(25)15(4-14)22-10-33(21-29-6-13(24)7-30-21)8-11(22)9-35-20(27)32-22/h1-7,11H,8-10H2,(H2,27,32)(H,31,34)/t11-,22-/m0/s1
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n/an/a 0.555n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BACE2 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate by FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM150688
PNG
(US8987254, 3 | US9999624, 3)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C22H18F3N7OS/c23-13-1-4-18(27-6-13)19(33)30-15-2-3-17(25)16(5-15)22-11-32(21-28-7-14(24)8-29-21)9-12(22)10-34-20(26)31-22/h1-8,12H,9-11H2,(H2,26,31)(H,30,33)/t12-,22-/m0/s1
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n/an/a 0.603n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution ...

Bioorg Med Chem 17: 7301-12 (2009)


BindingDB Entry DOI: 10.7270/Q27H1MZB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM150688
PNG
(US8987254, 3 | US9999624, 3)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C22H18F3N7OS/c23-13-1-4-18(27-6-13)19(33)30-15-2-3-17(25)16(5-15)22-11-32(21-28-7-14(24)8-29-21)9-12(22)10-34-20(26)31-22/h1-8,12H,9-11H2,(H2,26,31)(H,30,33)/t12-,22-/m0/s1
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n/an/a 0.603n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM150686
PNG
(US8987254, 1 | US9999624, 1)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cccc(NC(=O)c2ccc(F)cn2)c1 |r,t:1|
Show InChI InChI=1S/C22H19F2N7OS/c23-15-4-5-18(26-7-15)19(32)29-17-3-1-2-13(6-17)22-12-31(21-27-8-16(24)9-28-21)10-14(22)11-33-20(25)30-22/h1-9,14H,10-12H2,(H2,25,30)(H,29,32)/t14-,22+/m0/s1
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n/an/a 0.610n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution ...

Bioorg Med Chem 17: 7301-12 (2009)


BindingDB Entry DOI: 10.7270/Q27H1MZB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM400979
PNG
(US9999624, Compound 4)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]12CN(C[C@H]1CSC(N)=N2)c1ncc(F)cn1 |r,c:29|
Show InChI InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1
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n/an/a 0.615n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution ...

Bioorg Med Chem 17: 7301-12 (2009)


BindingDB Entry DOI: 10.7270/Q27H1MZB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM400979
PNG
(US9999624, Compound 4)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]12CN(C[C@H]1CSC(N)=N2)c1ncc(F)cn1 |r,c:29|
Show InChI InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1
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TBA

Assay Description
Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM150691
PNG
(US8987254, 6 | US9999624, 7)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cccc(NC(=O)c2ncc(F)cc2F)c1 |r,t:1|
Show InChI InChI=1S/C22H18F3N7OS/c23-14-5-17(25)18(27-6-14)19(33)30-16-3-1-2-12(4-16)22-11-32(21-28-7-15(24)8-29-21)9-13(22)10-34-20(26)31-22/h1-8,13H,9-11H2,(H2,26,31)(H,30,33)/t13-,22+/m0/s1
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n/an/a 0.739n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution ...

Bioorg Med Chem 17: 7301-12 (2009)


BindingDB Entry DOI: 10.7270/Q27H1MZB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM150693
PNG
(US8987254, 8 | US9999624, 9)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F |r,t:1|
Show InChI InChI=1S/C22H17F4N7OS/c23-12-3-17(26)18(28-5-12)19(34)31-14-1-2-16(25)15(4-14)22-10-33(21-29-6-13(24)7-30-21)8-11(22)9-35-20(27)32-22/h1-7,11H,8-10H2,(H2,27,32)(H,31,34)/t11-,22-/m0/s1
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n/an/a 0.780n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
Serial dilutions of test compounds are prepared as described above. Compounds are further diluted 20× in KH2PO4 buffer. Ten μL of each dilution ...

Bioorg Med Chem 17: 7301-12 (2009)


BindingDB Entry DOI: 10.7270/Q27H1MZB
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM150693
PNG
(US8987254, 8 | US9999624, 9)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F |r,t:1|
Show InChI InChI=1S/C22H17F4N7OS/c23-12-3-17(26)18(28-5-12)19(34)31-14-1-2-16(25)15(4-14)22-10-33(21-29-6-13(24)7-30-21)8-11(22)9-35-20(27)32-22/h1-7,11H,8-10H2,(H2,27,32)(H,31,34)/t11-,22-/m0/s1
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TBA

Assay Description
Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM400979
PNG
(US9999624, Compound 4)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]12CN(C[C@H]1CSC(N)=N2)c1ncc(F)cn1 |r,c:29|
Show InChI InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1
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n/an/a 0.871n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BACE2 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate by FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50012647
PNG
(CHEMBL2396989)
Show SMILES [H][C@@]12COC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:7|
Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50540172
PNG
(CHEMBL4637426)
Show SMILES [H][C@]1(C[C@H]1C(C)(C)OC[C@@H]1C[C@H]1C)[C@]12CN(C[C@@]1([H])CSC(N)=N2)c1ncccn1 |r,c:25|
Show InChI InChI=1S/C21H31N5OS/c1-13-7-14(13)10-27-20(2,3)16-8-17(16)21-12-26(19-23-5-4-6-24-19)9-15(21)11-28-18(22)25-21/h4-6,13-17H,7-12H2,1-3H3,(H2,22,25)/t13-,14+,15+,16-,17-,21+/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human BACE2

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115194
BindingDB Entry DOI: 10.7270/Q2B56P8K
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50012647
PNG
(CHEMBL2396989)
Show SMILES [H][C@@]12COC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:7|
Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human BACE2

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115194
BindingDB Entry DOI: 10.7270/Q2B56P8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50540172
PNG
(CHEMBL4637426)
Show SMILES [H][C@]1(C[C@H]1C(C)(C)OC[C@@H]1C[C@H]1C)[C@]12CN(C[C@@]1([H])CSC(N)=N2)c1ncccn1 |r,c:25|
Show InChI InChI=1S/C21H31N5OS/c1-13-7-14(13)10-27-20(2,3)16-8-17(16)21-12-26(19-23-5-4-6-24-19)9-15(21)11-28-18(22)25-21/h4-6,13-17H,7-12H2,1-3H3,(H2,22,25)/t13-,14+,15+,16-,17-,21+/m1/s1
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50540172
PNG
(CHEMBL4637426)
Show SMILES [H][C@]1(C[C@H]1C(C)(C)OC[C@@H]1C[C@H]1C)[C@]12CN(C[C@@]1([H])CSC(N)=N2)c1ncccn1 |r,c:25|
Show InChI InChI=1S/C21H31N5OS/c1-13-7-14(13)10-27-20(2,3)16-8-17(16)21-12-26(19-23-5-4-6-24-19)9-15(21)11-28-18(22)25-21/h4-6,13-17H,7-12H2,1-3H3,(H2,22,25)/t13-,14+,15+,16-,17-,21+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by FRET assay

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115194
BindingDB Entry DOI: 10.7270/Q2B56P8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Mus musculus (Mouse))		BDBM50012647
PNG
(CHEMBL2396989)
Show SMILES [H][C@@]12COC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:7|
Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
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n/an/a 11n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Amyloid-beta level incubated for 24 hrs by sandwich ELISA assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50540171
PNG
(CHEMBL4643727)
Show SMILES [H][C@]1(C[C@H]1C(=O)NC[C@@H]1C[C@H]1C)[C@]12CN(C[C@@]1([H])CSC(N)=N2)c1ncccn1 |r,c:24|
Show InChI InChI=1S/C19H26N6OS/c1-11-5-12(11)7-23-16(26)14-6-15(14)19-10-25(18-21-3-2-4-22-18)8-13(19)9-27-17(20)24-19/h2-4,11-15H,5-10H2,1H3,(H2,20,24)(H,23,26)/t11-,12+,13+,14-,15-,19+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by cell based assay

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115194
BindingDB Entry DOI: 10.7270/Q2B56P8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50012647
PNG
(CHEMBL2396989)
Show SMILES [H][C@@]12COC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:7|
Show InChI InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by FRET assay

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115194
BindingDB Entry DOI: 10.7270/Q2B56P8K
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50540171
PNG
(CHEMBL4643727)
Show SMILES [H][C@]1(C[C@H]1C(=O)NC[C@@H]1C[C@H]1C)[C@]12CN(C[C@@]1([H])CSC(N)=N2)c1ncccn1 |r,c:24|
Show InChI InChI=1S/C19H26N6OS/c1-11-5-12(11)7-23-16(26)14-6-15(14)19-10-25(18-21-3-2-4-22-18)8-13(19)9-27-17(20)24-19/h2-4,11-15H,5-10H2,1H3,(H2,20,24)(H,23,26)/t11-,12+,13+,14-,15-,19+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human BACE2

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115194
BindingDB Entry DOI: 10.7270/Q2B56P8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50540171
PNG
(CHEMBL4643727)
Show SMILES [H][C@]1(C[C@H]1C(=O)NC[C@@H]1C[C@H]1C)[C@]12CN(C[C@@]1([H])CSC(N)=N2)c1ncccn1 |r,c:24|
Show InChI InChI=1S/C19H26N6OS/c1-11-5-12(11)7-23-16(26)14-6-15(14)19-10-25(18-21-3-2-4-22-18)8-13(19)9-27-17(20)24-19/h2-4,11-15H,5-10H2,1H3,(H2,20,24)(H,23,26)/t11-,12+,13+,14-,15-,19+/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by FRET assay

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115194
BindingDB Entry DOI: 10.7270/Q2B56P8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50540171
PNG
(CHEMBL4643727)
Show SMILES [H][C@]1(C[C@H]1C(=O)NC[C@@H]1C[C@H]1C)[C@]12CN(C[C@@]1([H])CSC(N)=N2)c1ncccn1 |r,c:24|
Show InChI InChI=1S/C19H26N6OS/c1-11-5-12(11)7-23-16(26)14-6-15(14)19-10-25(18-21-3-2-4-22-18)8-13(19)9-27-17(20)24-19/h2-4,11-15H,5-10H2,1H3,(H2,20,24)(H,23,26)/t11-,12+,13+,14-,15-,19+/m1/s1
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n/an/a 28n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))		BDBM50540170
PNG
(CHEMBL4636286)
Show SMILES [H][C@]1(C[C@H]1C(=O)NCCCC)[C@]12CN(C[C@@]1([H])CSC(N)=N2)c1ncccn1 |r,c:22|
Show InChI InChI=1S/C18H26N6OS/c1-2-3-5-20-15(25)13-8-14(13)18-11-24(17-21-6-4-7-22-17)9-12(18)10-26-16(19)23-18/h4,6-7,12-14H,2-3,5,8-11H2,1H3,(H2,19,23)(H,20,25)/t12-,13+,14+,18-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human BACE2

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115194
BindingDB Entry DOI: 10.7270/Q2B56P8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50136343
PNG
(CHEMBL137755 | Glu-Val-Asn-statine-Val-Ala-Glu-Phe)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C44H69N9O15/c1-21(2)17-28(49-41(64)29(19-32(46)55)50-43(66)37(23(5)6)53-39(62)26(45)13-15-34(57)58)31(54)20-33(56)52-36(22(3)4)42(65)47-24(7)38(61)48-27(14-16-35(59)60)40(63)51-30(44(67)68)18-25-11-9-8-10-12-25/h8-12,21-24,26-31,36-37,54H,13-20,45H2,1-7H3,(H2,46,55)(H,47,65)(H,48,61)(H,49,64)(H,50,66)(H,51,63)(H,52,56)(H,53,62)(H,57,58)(H,59,60)(H,67,68)/t24-,26-,27-,28-,29-,30-,31-,36-,37-/m0/s1
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n/an/a 46n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase

Bioorg Med Chem Lett 13: 4335-9 (2003)


BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50136347
PNG
(CHEMBL335837 | Glu-Val-Met-statine-Val-Ala-Glu-Phe)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C45H72N8O14S/c1-23(2)20-31(50-42(63)30(18-19-68-8)49-44(65)38(25(5)6)53-40(61)28(46)14-16-35(56)57)33(54)22-34(55)52-37(24(3)4)43(64)47-26(7)39(60)48-29(15-17-36(58)59)41(62)51-32(45(66)67)21-27-12-10-9-11-13-27/h9-13,23-26,28-33,37-38,54H,14-22,46H2,1-8H3,(H,47,64)(H,48,60)(H,49,65)(H,50,63)(H,51,62)(H,52,55)(H,53,61)(H,56,57)(H,58,59)(H,66,67)/t26-,28-,29-,30-,31-,32-,33-,37-,38-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase

Bioorg Med Chem Lett 13: 4335-9 (2003)


BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50540170
PNG
(CHEMBL4636286)
Show SMILES [H][C@]1(C[C@H]1C(=O)NCCCC)[C@]12CN(C[C@@]1([H])CSC(N)=N2)c1ncccn1 |r,c:22|
Show InChI InChI=1S/C18H26N6OS/c1-2-3-5-20-15(25)13-8-14(13)18-11-24(17-21-6-4-7-22-17)9-12(18)10-26-16(19)23-18/h4,6-7,12-14H,2-3,5,8-11H2,1H3,(H2,19,23)(H,20,25)/t12-,13+,14+,18-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by FRET assay

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115194
BindingDB Entry DOI: 10.7270/Q2B56P8K
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50366850
PNG
(CHEMBL1791017)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CCCCO1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)NCc1cccc(c1)C(O)=O
Show InChI InChI=1S/C36H57N5O9/c1-8-22(6)31(41-33(45)28-14-9-10-15-50-28)35(47)38-23(7)32(44)39-26(16-20(2)3)27(42)18-29(43)40-30(21(4)5)34(46)37-19-24-12-11-13-25(17-24)36(48)49/h11-13,17,20-23,26-28,30-31,42H,8-10,14-16,18-19H2,1-7H3,(H,37,46)(H,38,47)(H,39,44)(H,40,43)(H,41,45)(H,48,49)/t22-,23-,26-,27-,28?,30-,31-/m0/s1
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n/an/a 69n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase

Bioorg Med Chem Lett 13: 4335-9 (2003)


BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50581133
PNG
(CHEMBL5093835)
Show SMILES Cl.[H][C@@]12CN(C[C@@]1(N=C(N)SC2)c1cccs1)c1ncc(F)cn1 |r,t:7|
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TBA

Assay Description
Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50366842
PNG
(CHEMBL1791018)
Show SMILES CCCC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)NCc1cccc(c1)C(O)=O
Show InChI InChI=1S/C35H57N5O8S/c1-8-10-14-26(32(44)36-20-24-12-11-13-25(18-24)35(47)48)38-30(43)19-29(42)28(17-21(3)4)40-33(45)27(15-16-49-7)39-34(46)31(22(5)9-2)37-23(6)41/h11-13,18,21-22,26-29,31,42H,8-10,14-17,19-20H2,1-7H3,(H,36,44)(H,37,41)(H,38,43)(H,39,46)(H,40,45)(H,47,48)/t22-,26-,27-,28-,29-,31-/m0/s1
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase

Bioorg Med Chem Lett 13: 4335-9 (2003)


BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50366843
PNG
(CHEMBL1791010)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(c1)C(O)=O
Show InChI InChI=1S/C38H55N5O9S/c1-7-23(4)34(40-24(5)44)37(50)42-29(15-16-53-6)36(49)43-30(17-22(2)3)32(46)20-33(47)41-31(19-25-11-13-28(45)14-12-25)35(48)39-21-26-9-8-10-27(18-26)38(51)52/h8-14,18,22-23,29-32,34,45-46H,7,15-17,19-21H2,1-6H3,(H,39,48)(H,40,44)(H,41,47)(H,42,50)(H,43,49)(H,51,52)/t23-,29-,30-,31-,32-,34-/m0/s1
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase

Bioorg Med Chem Lett 13: 4335-9 (2003)


BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50581135
PNG
(CHEMBL3701715)
Show SMILES Cl.[H][C@@]12CN(C[C@@]1(N=C(N)SC2)c1ccc(s1)C#N)c1ncc(F)cn1 |r,t:7|
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TBA

Assay Description
Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50136339
PNG
((S)-4-{(S)-2-[(S)-2-((3S,4S)-4-{(S)-2-[(S)-2-((S)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C43H68N8O14/c1-21(2)18-29(48-38(59)25(8)46-42(63)36(23(5)6)51-39(60)27(44)14-16-33(54)55)31(52)20-32(53)50-35(22(3)4)41(62)45-24(7)37(58)47-28(15-17-34(56)57)40(61)49-30(43(64)65)19-26-12-10-9-11-13-26/h9-13,21-25,27-31,35-36,52H,14-20,44H2,1-8H3,(H,45,62)(H,46,63)(H,47,58)(H,48,59)(H,49,61)(H,50,53)(H,51,60)(H,54,55)(H,56,57)(H,64,65)/t24-,25-,27-,28-,29-,30-,31-,35-,36-/m0/s1
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase

Bioorg Med Chem Lett 13: 4335-9 (2003)


BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50136333
PNG
((S)-4-{(S)-2-[(S)-2-((3S,4S)-4-{(S)-2-[(S)-2-((S)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1S/C35H61N9O13/c1-15(2)12-21(41-33(55)22(13-24(37)46)42-35(57)29(17(5)6)44-32(54)19(36)8-10-26(48)49)23(45)14-25(47)43-28(16(3)4)34(56)39-18(7)31(53)40-20(30(38)52)9-11-27(50)51/h15-23,28-29,45H,8-14,36H2,1-7H3,(H2,37,46)(H2,38,52)(H,39,56)(H,40,53)(H,41,55)(H,42,57)(H,43,47)(H,44,54)(H,48,49)(H,50,51)/t18-,19-,20-,21-,22-,23-,28-,29-/m0/s1
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human brain beta-APP (amyloid precursor protein) cleaving enzyme Beta-secretase

Bioorg Med Chem Lett 13: 4335-9 (2003)


BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50366847
PNG
(CHEMBL1791012)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(c1)C(O)=O
Show InChI InChI=1S/C36H51N5O9/c1-7-21(4)32(39-23(6)42)35(48)38-22(5)33(46)41-28(15-20(2)3)30(44)18-31(45)40-29(17-24-11-13-27(43)14-12-24)34(47)37-19-25-9-8-10-26(16-25)36(49)50/h8-14,16,20-22,28-30,32,43-44H,7,15,17-19H2,1-6H3,(H,37,47)(H,38,48)(H,39,42)(H,40,45)(H,41,46)(H,49,50)/t21-,22-,28-,29-,30-,32-/m0/s1
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase

Bioorg Med Chem Lett 13: 4335-9 (2003)


BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50581132
PNG
(CHEMBL5088790)
Show SMILES Cl.Cl.[H][C@@]12CN(C[C@@]1(N=C(N)SC2)c1cccs1)c1ncccn1 |r,t:7|
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TBA

Assay Description
Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Mus musculus (Mouse))		BDBM50012632
PNG
(CHEMBL2333941)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(c(F)cc1F)-c1cncnc1 |r,c:6|
Show InChI InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
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n/an/a 126n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Amyloid-beta level incubated for 24 hrs by sandwich ELISA assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50366851
PNG
(CHEMBL1791016)
Show SMILES CCC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)NCc1cccc(c1)C(O)=O
Show InChI InChI=1S/C34H55N5O8S/c1-8-11-25(31(43)35-19-23-12-10-13-24(17-23)34(46)47)37-29(42)18-28(41)27(16-20(3)4)39-32(44)26(14-15-48-7)38-33(45)30(21(5)9-2)36-22(6)40/h10,12-13,17,20-21,25-28,30,41H,8-9,11,14-16,18-19H2,1-7H3,(H,35,43)(H,36,40)(H,37,42)(H,38,45)(H,39,44)(H,46,47)/t21-,25-,26-,27-,28-,30-/m0/s1
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase

Bioorg Med Chem Lett 13: 4335-9 (2003)


BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50366849
PNG
(CHEMBL1791011)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc(c1)C(O)=O
Show InChI InChI=1S/C38H55N5O8S/c1-7-24(4)34(40-25(5)44)37(49)42-29(16-17-52-6)36(48)43-30(18-23(2)3)32(45)21-33(46)41-31(20-26-12-9-8-10-13-26)35(47)39-22-27-14-11-15-28(19-27)38(50)51/h8-15,19,23-24,29-32,34,45H,7,16-18,20-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)(H,42,49)(H,43,48)(H,50,51)/t24-,29-,30-,31-,32-,34-/m0/s1
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase

Bioorg Med Chem Lett 13: 4335-9 (2003)


BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50136342
PNG
(CHEMBL134730 | Glu-Val-Met-statine-Leu-Ala-Glu-Phe)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C46H74N8O14S/c1-24(2)20-32(52-43(64)31(18-19-69-8)51-45(66)39(26(5)6)54-41(62)29(47)14-16-37(57)58)35(55)23-36(56)49-33(21-25(3)4)44(65)48-27(7)40(61)50-30(15-17-38(59)60)42(63)53-34(46(67)68)22-28-12-10-9-11-13-28/h9-13,24-27,29-35,39,55H,14-23,47H2,1-8H3,(H,48,65)(H,49,56)(H,50,61)(H,51,66)(H,52,64)(H,53,63)(H,54,62)(H,57,58)(H,59,60)(H,67,68)/t27-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase

Bioorg Med Chem Lett 13: 4335-9 (2003)


BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50581136
PNG
(CHEMBL3701713)
Show SMILES Cl.[H][C@@]12CN(C[C@@]1(N=C(N)SC2)c1ccns1)c1ncc(F)cn1 |r,t:7|
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TBA

Assay Description
Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50366846
PNG
(CHEMBL1791009)
Show SMILES CCCC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)NCc1cccc(c1)C(O)=O
Show InChI InChI=1S/C33H53N5O8/c1-8-10-14-25(31(43)34-18-23-12-11-13-24(16-23)33(45)46)37-28(41)17-27(40)26(15-19(3)4)38-30(42)21(6)35-32(44)29(20(5)9-2)36-22(7)39/h11-13,16,19-21,25-27,29,40H,8-10,14-15,17-18H2,1-7H3,(H,34,43)(H,35,44)(H,36,39)(H,37,41)(H,38,42)(H,45,46)/t20-,21-,25-,26-,27-,29-/m0/s1
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase

Bioorg Med Chem Lett 13: 4335-9 (2003)


BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM150688
PNG
(US8987254, 3 | US9999624, 3)
Show SMILES NC1=N[C@]2(CN(C[C@H]2CS1)c1ncc(F)cn1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:1|
Show InChI InChI=1S/C22H18F3N7OS/c23-13-1-4-18(27-6-13)19(33)30-15-2-3-17(25)16(5-15)22-11-32(21-28-7-14(24)8-29-21)9-12(22)10-34-20(26)31-22/h1-8,12H,9-11H2,(H2,26,31)(H,30,33)/t12-,22-/m0/s1
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n/an/a 180n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human ERG

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00489
BindingDB Entry DOI: 10.7270/Q29W0KBW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50366848
PNG
(CHEMBL1791021)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C46H74N8O14S/c1-9-26(6)39(45(66)48-27(7)40(61)49-30(16-18-37(59)60)42(63)52-33(46(67)68)22-28-13-11-10-12-14-28)53-35(56)23-34(55)32(21-24(2)3)51-43(64)31(19-20-69-8)50-44(65)38(25(4)5)54-41(62)29(47)15-17-36(57)58/h10-14,24-27,29-34,38-39,55H,9,15-23,47H2,1-8H3,(H,48,66)(H,49,61)(H,50,65)(H,51,64)(H,52,63)(H,53,56)(H,54,62)(H,57,58)(H,59,60)(H,67,68)/t26-,27-,29-,30-,31-,32-,33-,34-,38-,39-/m0/s1
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Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase

Bioorg Med Chem Lett 13: 4335-9 (2003)


BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
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