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PubMed code 15582441

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
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))		BDBM50157441
PNG
(5-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H44N10O10/c1-16(2)10-24(39-30(48)25(17(3)4)40-28(46)22(35)15-36-32(50)27-41-43-44-42-27)29(47)38-23(11-18-8-6-5-7-9-18)26(45)31(49)37-21-13-19(33(51)52)12-20(14-21)34(53)54/h5-9,12-14,16-17,22-26,45H,10-11,15,35H2,1-4H3,(H,36,50)(H,37,49)(H,38,47)(H,39,48)(H,40,46)(H,51,52)(H,53,54)(H,41,42,43,44)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-secretase 1 (BACE1)

Bioorg Med Chem Lett 15: 211-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.090
BindingDB Entry DOI: 10.7270/Q2FN15Q2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50157442
PNG
(5-{3-[2-((S)-2-{(S)-2-Amino-3-[((S)-oxalyl)-amino]...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)C(O)=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H44N6O12/c1-16(2)10-24(39-29(44)25(17(3)4)40-27(42)22(35)15-36-31(46)34(51)52)28(43)38-23(11-18-8-6-5-7-9-18)26(41)30(45)37-21-13-19(32(47)48)12-20(14-21)33(49)50/h5-9,12-14,16-17,22-26,41H,10-11,15,35H2,1-4H3,(H,36,46)(H,37,45)(H,38,43)(H,39,44)(H,40,42)(H,47,48)(H,49,50)(H,51,52)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-secretase 1 (BACE1)

Bioorg Med Chem Lett 15: 211-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.090
BindingDB Entry DOI: 10.7270/Q2FN15Q2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50157439
PNG
(3-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C33H44N10O8/c1-17(2)13-24(38-30(47)25(18(3)4)39-28(45)22(34)16-35-32(49)27-40-42-43-41-27)29(46)37-23(14-19-9-6-5-7-10-19)26(44)31(48)36-21-12-8-11-20(15-21)33(50)51/h5-12,15,17-18,22-26,44H,13-14,16,34H2,1-4H3,(H,35,49)(H,36,48)(H,37,46)(H,38,47)(H,39,45)(H,50,51)(H,40,41,42,43)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-secretase 1 (BACE1)

Bioorg Med Chem Lett 15: 211-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.090
BindingDB Entry DOI: 10.7270/Q2FN15Q2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50157438
PNG
(3-{3-[2-((S)-2-{(S)-2-Amino-3-[((S)-oxalyl)-amino]...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)C(O)=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C33H44N6O10/c1-17(2)13-24(38-29(43)25(18(3)4)39-27(41)22(34)16-35-31(45)33(48)49)28(42)37-23(14-19-9-6-5-7-10-19)26(40)30(44)36-21-12-8-11-20(15-21)32(46)47/h5-12,15,17-18,22-26,40H,13-14,16,34H2,1-4H3,(H,35,45)(H,36,44)(H,37,42)(H,38,43)(H,39,41)(H,46,47)(H,48,49)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-secretase 1 (BACE1)

Bioorg Med Chem Lett 15: 211-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.090
BindingDB Entry DOI: 10.7270/Q2FN15Q2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50157440
PNG
((S)-2-[(S)-2-((S)-2-{3-[2-((S)-2-{(S)-2-Amino-3-[(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)C(O)=O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C38H56N8O16/c1-17(2)13-24(44-34(56)28(18(3)4)46-31(53)21(39)16-40-36(58)38(61)62)33(55)43-23(14-20-9-7-6-8-10-20)29(51)35(57)45-25(15-27(49)50)32(54)41-19(5)30(52)42-22(37(59)60)11-12-26(47)48/h6-10,17-19,21-25,28-29,51H,11-16,39H2,1-5H3,(H,40,58)(H,41,54)(H,42,52)(H,43,55)(H,44,56)(H,45,57)(H,46,53)(H,47,48)(H,49,50)(H,59,60)(H,61,62)/t19-,21-,22-,23-,24-,25-,28-,29+/m0/s1
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n/an/a 84n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-secretase 1 (BACE1)

Bioorg Med Chem Lett 15: 211-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.090
BindingDB Entry DOI: 10.7270/Q2FN15Q2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%