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Patent code US8703947

Compile Data Set for Download or QSAR
Found 11 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))		BDBM120265
PNG
(US8703947, 11a | US8703947, 11b)
Show SMILES CN(Cc1csc(C)n1)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C34H37N5O4S/c1-23-36-28(22-44-23)21-38(2)33(42)27-15-9-14-26(19-27)32(41)37-29(18-24-10-5-3-6-11-24)31(40)30-34(43)39(17-16-35-30)20-25-12-7-4-8-13-25/h3-15,19,22,29-31,35,40H,16-18,20-21H2,1-2H3,(H,37,41)/t29-,30?,31-/m0/s1
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<1.00E+3<-35.6<1.00E+4n/an/an/an/a4.037



Purdue Research Foundation

US Patent


Assay Description
The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kineti...

US Patent US8703947 (2014)


BindingDB Entry DOI: 10.7270/Q2154FQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM120275
PNG
(US8703947, GRL- 1069AL)
Show SMILES COc1cccc(CN2CCN[C@@H]([C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cccc(c3)C(=O)N3CCC[C@@H]3c3nc(C)cs3)C2=O)c1 |r|
Show InChI InChI=1S/C37H41N5O5S/c1-24-23-48-35(39-24)31-15-8-17-42(31)36(45)28-13-7-12-27(21-28)34(44)40-30(20-25-9-4-3-5-10-25)33(43)32-37(46)41(18-16-38-32)22-26-11-6-14-29(19-26)47-2/h3-7,9-14,19,21,23,30-33,38,43H,8,15-18,20,22H2,1-2H3,(H,40,44)/t30-,31+,32-,33-/m0/s1
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<1.00E+3<-35.6n/an/an/an/an/a4.037



Purdue Research Foundation

US Patent


Assay Description
The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kineti...

US Patent US8703947 (2014)


BindingDB Entry DOI: 10.7270/Q2154FQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM120270
PNG
(US8703947, GRL- 0669AL)
Show SMILES CC(C)CN1CCN[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(c2)C(=O)N2CCC[C@@H]2c2nc(C)cs2)C1=O |r|
Show InChI InChI=1S/C33H41N5O4S/c1-21(2)19-37-16-14-34-28(33(37)42)29(39)26(17-23-9-5-4-6-10-23)36-30(40)24-11-7-12-25(18-24)32(41)38-15-8-13-27(38)31-35-22(3)20-43-31/h4-7,9-12,18,20-21,26-29,34,39H,8,13-17,19H2,1-3H3,(H,36,40)/t26-,27+,28-,29-/m0/s1
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<1.00E+3<-35.6n/an/an/an/an/a4.037



Purdue Research Foundation

US Patent


Assay Description
The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kineti...

US Patent US8703947 (2014)


BindingDB Entry DOI: 10.7270/Q2154FQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM120273
PNG
(US8703947, GRL- 0889AL)
Show SMILES COc1ccc(CN2CCN[C@@H]([C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c3ccccc3)N(C)S(C)(=O)=O)C2=O)cc1 |r|
Show InChI InChI=1S/C39H45N5O7S/c1-26(29-13-9-6-10-14-29)41-37(46)30-22-31(24-32(23-30)43(2)52(4,49)50)38(47)42-34(21-27-11-7-5-8-12-27)36(45)35-39(48)44(20-19-40-35)25-28-15-17-33(51-3)18-16-28/h5-18,22-24,26,34-36,40,45H,19-21,25H2,1-4H3,(H,41,46)(H,42,47)/t26-,34+,35+,36+/m1/s1
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<1.00E+3<-35.6n/an/an/an/an/a4.037



Purdue Research Foundation

US Patent


Assay Description
The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kineti...

US Patent US8703947 (2014)


BindingDB Entry DOI: 10.7270/Q2154FQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM120276
PNG
(US8703947, GRL- 1079AL)
Show SMILES COc1cccc(CN2CCN[C@@H]([C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c3ccccc3)N(C)S(C)(=O)=O)C2=O)c1 |r|
Show InChI InChI=1S/C39H45N5O7S/c1-26(29-15-9-6-10-16-29)41-37(46)30-22-31(24-32(23-30)43(2)52(4,49)50)38(47)42-34(21-27-12-7-5-8-13-27)36(45)35-39(48)44(19-18-40-35)25-28-14-11-17-33(20-28)51-3/h5-17,20,22-24,26,34-36,40,45H,18-19,21,25H2,1-4H3,(H,41,46)(H,42,47)/t26-,34+,35+,36+/m1/s1
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<1.00E+3<-35.6n/an/an/an/an/a4.037



Purdue Research Foundation

US Patent


Assay Description
The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kineti...

US Patent US8703947 (2014)


BindingDB Entry DOI: 10.7270/Q2154FQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM120268
PNG
(US8703947, GRL- 0299)
Show SMILES Cc1csc(n1)[C@H]1CCCN1C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C36H39N5O4S/c1-24-23-46-34(38-24)30-16-9-18-41(30)35(44)28-15-8-14-27(21-28)33(43)39-29(20-25-10-4-2-5-11-25)32(42)31-36(45)40(19-17-37-31)22-26-12-6-3-7-13-26/h2-8,10-15,21,23,29-32,37,42H,9,16-20,22H2,1H3,(H,39,43)/t29-,30+,31-,32-/m0/s1
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<1.00E+3<-35.6n/an/an/an/an/a4.037



Purdue Research Foundation

US Patent


Assay Description
The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kineti...

US Patent US8703947 (2014)


BindingDB Entry DOI: 10.7270/Q2154FQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM120271
PNG
(US8703947, GRL- 0819AL)
Show SMILES COc1ccc(CN2CCN[C@@H]([C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cccc(c3)C(=O)N3CCC[C@@H]3c3nc(C)cs3)C2=O)cc1 |r|
Show InChI InChI=1S/C37H41N5O5S/c1-24-23-48-35(39-24)31-12-7-18-42(31)36(45)28-11-6-10-27(21-28)34(44)40-30(20-25-8-4-3-5-9-25)33(43)32-37(46)41(19-17-38-32)22-26-13-15-29(47-2)16-14-26/h3-6,8-11,13-16,21,23,30-33,38,43H,7,12,17-20,22H2,1-2H3,(H,40,44)/t30-,31+,32-,33-/m0/s1
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<1.00E+3<-35.6n/an/an/an/an/a4.037



Purdue Research Foundation

US Patent


Assay Description
The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kineti...

US Patent US8703947 (2014)


BindingDB Entry DOI: 10.7270/Q2154FQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM120272
PNG
(US8703947, GRL- 0849AL)
Show SMILES CC(C)CN1CCN[C@@H]([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=O |r|
Show InChI InChI=1S/C35H45N5O6S/c1-23(2)22-40-17-16-36-31(35(40)44)32(41)30(18-25-12-8-6-9-13-25)38-34(43)28-19-27(20-29(21-28)39(4)47(5,45)46)33(42)37-24(3)26-14-10-7-11-15-26/h6-15,19-21,23-24,30-32,36,41H,16-18,22H2,1-5H3,(H,37,42)(H,38,43)/t24-,30+,31+,32+/m1/s1
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<1.00E+3<-35.6n/an/an/an/an/a4.037



Purdue Research Foundation

US Patent


Assay Description
The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kineti...

US Patent US8703947 (2014)


BindingDB Entry DOI: 10.7270/Q2154FQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM120265
PNG
(US8703947, 11a | US8703947, 11b)
Show SMILES CN(Cc1csc(C)n1)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C1NCCN(Cc2ccccc2)C1=O |r|
Show InChI InChI=1S/C34H37N5O4S/c1-23-36-28(22-44-23)21-38(2)33(42)27-15-9-14-26(19-27)32(41)37-29(18-24-10-5-3-6-11-24)31(40)30-34(43)39(17-16-35-30)20-25-12-7-4-8-13-25/h3-15,19,22,29-31,35,40H,16-18,20-21H2,1-2H3,(H,37,41)/t29-,30?,31-/m0/s1
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>1.00E+4>-29.7n/an/an/an/an/a4.037



Purdue Research Foundation

US Patent


Assay Description
The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kineti...

US Patent US8703947 (2014)


BindingDB Entry DOI: 10.7270/Q2154FQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM120264
PNG
(US8703947, 10)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C1NCCN(Cc2ccccc2)C1=O)N(C)S(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C38H43N5O6S/c1-26(29-17-11-6-12-18-29)40-36(45)30-22-31(24-32(23-30)42(2)50(3,48)49)37(46)41-33(21-27-13-7-4-8-14-27)35(44)34-38(47)43(20-19-39-34)25-28-15-9-5-10-16-28/h4-18,22-24,26,33-35,39,44H,19-21,25H2,1-3H3,(H,40,45)(H,41,46)/t26-,33+,34?,35+/m1/s1
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<1.00E+4<-29.7n/an/an/an/an/a4.037



Purdue Research Foundation

US Patent


Assay Description
The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kineti...

US Patent US8703947 (2014)


BindingDB Entry DOI: 10.7270/Q2154FQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM120267
PNG
(US8703947, Comparison compound B)
Show SMILES COc1cccc(C[C@@H]2CC[C@@H](N2)[C@@H](O)CNC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c2ccccc2)N(C)S(C)(=O)=O)c1 |r|
Show InChI InChI=1S/C32H40N4O6S/c1-21(23-10-6-5-7-11-23)34-32(39)25-17-24(18-27(19-25)36(2)43(4,40)41)31(38)33-20-30(37)29-14-13-26(35-29)15-22-9-8-12-28(16-22)42-3/h5-12,16-19,21,26,29-30,35,37H,13-15,20H2,1-4H3,(H,33,38)(H,34,39)/t21-,26+,29-,30+/m1/s1
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>1.00E+4>-29.7n/an/an/an/an/a4.037



Purdue Research Foundation

US Patent


Assay Description
The potencies of compounds were determined by measurement of their inhibition of memapsin 2 catalytic activity toward a fluorescent substrate. Kineti...

US Patent US8703947 (2014)


BindingDB Entry DOI: 10.7270/Q2154FQZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%