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Compile Data Set for Download or QSAR

Found 17 hits with Last Name = 'reddy' and Initial = 'ds'   
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))
BDBM50231938
PNG
((2,5-dimethyloxazol-4-yl)methyl (R)-1-((4S,5S,7R)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCc1nc(C)oc1C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H53N5O9S/c1-16(2)12-21(24(36)13-18(5)26(37)34-25(17(3)4)28(39)35-30(8,9)10)32-27(38)23(15-45(11,41)42)33-29(40)43-14-22-19(6)44-20(7)31-22/h16-18,21,23-25,36H,12-15H2,1-11H3,(H,32,38)(H,33,40)(H,34,37)(H,35,39)/t18-,21+,23+,24+,25+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
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



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231937
PNG
(CHEMBL403268 | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3...)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c2ccccc2)N(C)S(C)(=O)=O)c1
Show InChI InChI=1S/C36H42N4O6S/c1-25(28-15-9-6-10-16-28)38-35(42)29-20-30(22-31(21-29)40(2)47(4,44)45)36(43)39-33(19-26-12-7-5-8-13-26)34(41)24-37-23-27-14-11-17-32(18-27)46-3/h5-18,20-22,25,33-34,37,41H,19,23-24H2,1-4H3,(H,38,42)(H,39,43)/t25-,33+,34-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231932
PNG
(CHEMBL253930 | N1-((2S,3R)-3-hydroxy-4-((1-(methyl...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccc2ccn(c2c1)S(C)(=O)=O)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C38H43N5O7S2/c1-26(29-13-9-6-10-14-29)40-37(45)31-21-32(23-33(22-31)42(2)51(3,47)48)38(46)41-34(19-27-11-7-5-8-12-27)36(44)25-39-24-28-15-16-30-17-18-43(35(30)20-28)52(4,49)50/h5-18,20-23,26,34,36,39,44H,19,24-25H2,1-4H3,(H,40,45)(H,41,46)/t26-,34+,36-/m1/s1
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27n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231933
PNG
(CHEMBL253929 | N1-((2S,3R)-4-((1H-indol-6-yl)methy...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccc2cc[nH]c2c1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C37H41N5O5S/c1-25(28-12-8-5-9-13-28)40-36(44)30-20-31(22-32(21-30)42(2)48(3,46)47)37(45)41-34(18-26-10-6-4-7-11-26)35(43)24-38-23-27-14-15-29-16-17-39-33(29)19-27/h4-17,19-22,25,34-35,38-39,43H,18,23-24H2,1-3H3,(H,40,44)(H,41,45)/t25-,34+,35-/m1/s1
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230n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231941
PNG
(CHEMBL253103 | N1-((2S,3R)-3-hydroxy-4-(isopropyla...)
Show SMILES CC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C31H40N4O5S/c1-21(2)32-20-29(36)28(16-23-12-8-6-9-13-23)34-31(38)26-17-25(18-27(19-26)35(4)41(5,39)40)30(37)33-22(3)24-14-10-7-11-15-24/h6-15,17-19,21-22,28-29,32,36H,16,20H2,1-5H3,(H,33,37)(H,34,38)/t22-,28+,29-/m1/s1
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425n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231931
PNG
(CHEMBL403483 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(cc(c2)C(=O)NCc2nc(C)oc2C)N(C)S(C)(=O)=O)c1
Show InChI InChI=1S/C34H41N5O7S/c1-22-31(37-23(2)46-22)20-36-33(41)26-16-27(18-28(17-26)39(3)47(5,43)44)34(42)38-30(15-24-10-7-6-8-11-24)32(40)21-35-19-25-12-9-13-29(14-25)45-4/h6-14,16-18,30,32,35,40H,15,19-21H2,1-5H3,(H,36,41)(H,38,42)/t30-,32+/m0/s1
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552n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231940
PNG
(CHEMBL252276 | N1-((2S,3R)-3-hydroxy-4-((S)-1-(iso...)
Show SMILES CC(C)NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(C)C
Show InChI InChI=1S/C36H49N5O6S/c1-23(2)33(36(45)38-24(3)4)37-22-32(42)31(18-26-14-10-8-11-15-26)40-35(44)29-19-28(20-30(21-29)41(6)48(7,46)47)34(43)39-25(5)27-16-12-9-13-17-27/h8-17,19-21,23-25,31-33,37,42H,18,22H2,1-7H3,(H,38,45)(H,39,43)(H,40,44)/t25-,31+,32-,33+/m1/s1
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564n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231934
PNG
(CHEMBL403269 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(cc(c2)C(=O)N[C@@H](C)c2ccccc2)N(C)S(C)(=O)=O)c1
Show InChI InChI=1S/C36H42N4O6S/c1-25(28-15-9-6-10-16-28)38-35(42)29-20-30(22-31(21-29)40(2)47(4,44)45)36(43)39-33(19-26-12-7-5-8-13-26)34(41)24-37-23-27-14-11-17-32(18-27)46-3/h5-18,20-22,25,33-34,37,41H,19,23-24H2,1-4H3,(H,38,42)(H,39,43)/t25-,33-,34+/m0/s1
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617n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231939
PNG
(CHEMBL404144 | N1-((2S,3R)-4-(3-methoxybenzylamino...)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(cc(c2)C(=O)NC(C)c2nc(C)oc2C)N(C)S(C)(=O)=O)c1 |w:32.34|
Show InChI InChI=1S/C35H43N5O7S/c1-22(33-23(2)47-24(3)38-33)37-34(42)27-17-28(19-29(18-27)40(4)48(6,44)45)35(43)39-31(16-25-11-8-7-9-12-25)32(41)21-36-20-26-13-10-14-30(15-26)46-5/h7-15,17-19,22,31-32,36,41H,16,20-21H2,1-6H3,(H,37,42)(H,39,43)/t22?,31-,32+/m0/s1
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894n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231936
PNG
(CHEMBL253931 | N1-((2R,3S)-1-(3-methoxybenzylamino...)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](CC(C)C)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c2ccccc2)N(C)S(C)(=O)=O)c1
Show InChI InChI=1S/C33H44N4O6S/c1-22(2)15-30(31(38)21-34-20-24-11-10-14-29(16-24)43-5)36-33(40)27-17-26(18-28(19-27)37(4)44(6,41)42)32(39)35-23(3)25-12-8-7-9-13-25/h7-14,16-19,22-23,30-31,34,38H,15,20-21H2,1-6H3,(H,35,39)(H,36,40)/t23-,30+,31-/m1/s1
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916n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231935
PNG
((2,5-dimethyloxazol-4-yl)methyl (R)-1-((2S,3R)-4-(...)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCc2nc(C)oc2C)c1
Show InChI InChI=1S/C29H38N4O8S/c1-19-25(31-20(2)41-19)17-40-29(36)33-26(18-42(4,37)38)28(35)32-24(14-21-9-6-5-7-10-21)27(34)16-30-15-22-11-8-12-23(13-22)39-3/h5-13,24,26-27,30,34H,14-18H2,1-4H3,(H,32,35)(H,33,36)/t24-,26-,27+/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231937
PNG
(CHEMBL403268 | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3...)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c2ccccc2)N(C)S(C)(=O)=O)c1
Show InChI InChI=1S/C36H42N4O6S/c1-25(28-15-9-6-10-16-28)38-35(42)29-20-30(22-31(21-29)40(2)47(4,44)45)36(43)39-33(19-26-12-7-5-8-13-26)34(41)24-37-23-27-14-11-17-32(18-27)46-3/h5-18,20-22,25,33-34,37,41H,19,23-24H2,1-4H3,(H,38,42)(H,39,43)/t25-,33+,34-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of memapsin 2 expressed in CHO cells


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231932
PNG
(CHEMBL253930 | N1-((2S,3R)-3-hydroxy-4-((1-(methyl...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccc2ccn(c2c1)S(C)(=O)=O)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C38H43N5O7S2/c1-26(29-13-9-6-10-14-29)40-37(45)31-21-32(23-33(22-31)42(2)51(3,47)48)38(46)41-34(19-27-11-7-5-8-12-27)36(44)25-39-24-28-15-16-30-17-18-43(35(30)20-28)52(4,49)50/h5-18,20-23,26,34,36,39,44H,19,24-25H2,1-4H3,(H,40,45)(H,41,46)/t26-,34+,36-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of memapsin 2 expressed in CHO cells


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231933
PNG
(CHEMBL253929 | N1-((2S,3R)-4-((1H-indol-6-yl)methy...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccc2cc[nH]c2c1)N(C)S(C)(=O)=O)c1ccccc1
Show InChI InChI=1S/C37H41N5O5S/c1-25(28-12-8-5-9-13-28)40-36(44)30-20-31(22-32(21-30)42(2)48(3,46)47)37(45)41-34(18-26-10-6-4-7-11-26)35(43)24-38-23-27-14-15-29-16-17-39-33(29)19-27/h4-17,19-22,25,34-35,38-39,43H,18,23-24H2,1-3H3,(H,40,44)(H,41,45)/t25-,34+,35-/m1/s1
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n/an/a 620n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of memapsin 2 expressed in CHO cells


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50231937
PNG
(CHEMBL403268 | N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3...)
Show SMILES COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c2ccccc2)N(C)S(C)(=O)=O)c1
Show InChI InChI=1S/C36H42N4O6S/c1-25(28-15-9-6-10-16-28)38-35(42)29-20-30(22-31(21-29)40(2)47(4,44)45)36(43)39-33(19-26-12-7-5-8-13-26)34(41)24-37-23-27-14-11-17-32(18-27)46-3/h5-18,20-22,25,33-34,37,41H,19,23-24H2,1-4H3,(H,38,42)(H,39,43)/t25-,33+,34-/m1/s1
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Article
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n/an/a 696n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231941
PNG
(CHEMBL253103 | N1-((2S,3R)-3-hydroxy-4-(isopropyla...)
Show SMILES CC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C31H40N4O5S/c1-21(2)32-20-29(36)28(16-23-12-8-6-9-13-23)34-31(38)26-17-25(18-27(19-26)35(4)41(5,39)40)30(37)33-22(3)24-14-10-7-11-15-24/h6-15,17-19,21-22,28-29,32,36H,16,20H2,1-5H3,(H,33,37)(H,34,38)/t22-,28+,29-/m1/s1
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UniProtKB/SwissProt

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antibodypedia
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UniChem
Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of memapsin 2 expressed in CHO cells


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair