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Patent code US8865701

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))		BDBM136550
PNG
(US8865701, 31 | US9505739, 31)
Show SMILES CC(C)c1cccc2c1CCC[C@]21CNC[C@H]1C(=O)N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C28H36N2O/c1-20(2)23-10-6-12-25-24(23)11-7-15-28(25)19-29-18-26(28)27(31)30-16-13-22(14-17-30)21-8-4-3-5-9-21/h3-6,8-10,12,20,22,26,29H,7,11,13-19H2,1-2H3/t26-,28-/m0/s1
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n/an/a 24n/an/an/an/a6.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous end point electrochemiluminescence (ECL) assay is performed using a biotinylated BACE substrate. The Km of the substrate is approximate...

US Patent US8865701 (2014)


BindingDB Entry DOI: 10.7270/Q2KP80V1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM136548
PNG
(US8865701, 21 | US9505739, 21)
Show SMILES O=C([C@@H]1CNC[C@]11CCc2ccccc12)N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C30H32N2O/c33-29(27-20-31-21-30(27)17-15-23-11-7-8-14-26(23)30)32-18-16-25(22-9-3-1-4-10-22)19-28(32)24-12-5-2-6-13-24/h1-14,25,27-28,31H,15-21H2/t25-,27+,28+,30+/m1/s1
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n/an/a 71n/an/an/an/a6.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous end point electrochemiluminescence (ECL) assay is performed using a biotinylated BACE substrate. The Km of the substrate is approximate...

US Patent US8865701 (2014)


BindingDB Entry DOI: 10.7270/Q2KP80V1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM136553
PNG
(US8865701, 77 | US9505739, 77)
Show SMILES Clc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CCC3(CC2c2ccccc2)C=Cc2ccccc32)n1 |r,c:32|
Show InChI InChI=1S/C32H32ClN3O/c33-29-13-12-25-27(35-29)11-6-15-32(25)21-34-20-26(32)30(37)36-18-17-31(16-14-22-7-4-5-10-24(22)31)19-28(36)23-8-2-1-3-9-23/h1-5,7-10,12-14,16,26,28,34H,6,11,15,17-21H2/t26-,28?,31?,32-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous end point electrochemiluminescence (ECL) assay is performed using a biotinylated BACE substrate. The Km of the substrate is approximate...

US Patent US8865701 (2014)


BindingDB Entry DOI: 10.7270/Q2KP80V1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM136554
PNG
(US8865701, 100)
Show SMILES Cc1cccc(c1)C1CC(CCN1C(=O)C1CNC[C@]11CCCc2nc(Cl)ccc12)c1ccccc1 |r|
Show InChI InChI=1S/C31H34ClN3O/c1-21-7-5-10-24(17-21)28-18-23(22-8-3-2-4-9-22)14-16-35(28)30(36)26-19-33-20-31(26)15-6-11-27-25(31)12-13-29(32)34-27/h2-5,7-10,12-13,17,23,26,28,33H,6,11,14-16,18-20H2,1H3/t23?,26?,28?,31-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous end point electrochemiluminescence (ECL) assay is performed using a biotinylated BACE substrate. The Km of the substrate is approximate...

US Patent US8865701 (2014)


BindingDB Entry DOI: 10.7270/Q2KP80V1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM136547
PNG
(US8865701, 19 | US9505739, 19)
Show SMILES Clc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CCC(CC2)c2ccccc2)c1 |r|
Show InChI InChI=1S/C25H29ClN2O/c26-21-8-9-22-20(15-21)7-4-12-25(22)17-27-16-23(25)24(29)28-13-10-19(11-14-28)18-5-2-1-3-6-18/h1-3,5-6,8-9,15,19,23,27H,4,7,10-14,16-17H2/t23-,25-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous end point electrochemiluminescence (ECL) assay is performed using a biotinylated BACE substrate. The Km of the substrate is approximate...

US Patent US8865701 (2014)


BindingDB Entry DOI: 10.7270/Q2KP80V1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM136544
PNG
(US8865701, 3 | US9505739, 3)
Show SMILES COc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CC[C@H](C[C@H]1C1CCCC(F)(F)C1)c1ccccc1 |r|
Show InChI InChI=1S/C31H38F2N2O3/c1-37-27-11-5-10-24-28(27)38-16-14-30(24)20-34-19-25(30)29(36)35-15-12-22(21-7-3-2-4-8-21)17-26(35)23-9-6-13-31(32,33)18-23/h2-5,7-8,10-11,22-23,25-26,34H,6,9,12-20H2,1H3/t22-,23?,25+,26+,30+/m1/s1
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n/an/a 2.19E+3n/an/an/an/a6.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous end point electrochemiluminescence (ECL) assay is performed using a biotinylated BACE substrate. The Km of the substrate is approximate...

US Patent US8865701 (2014)


BindingDB Entry DOI: 10.7270/Q2KP80V1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM136551
PNG
(US8865701, 38 | US9505739, 38)
Show SMILES O=C([C@@H]1CNC[C@]11CCSc2ccccc12)N1CCC(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C24H28N2OS/c27-23(26-13-10-19(11-14-26)18-6-2-1-3-7-18)21-16-25-17-24(21)12-15-28-22-9-5-4-8-20(22)24/h1-9,19,21,25H,10-17H2/t21-,24-/m0/s1
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n/an/a 1.20E+4n/an/an/an/a6.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous end point electrochemiluminescence (ECL) assay is performed using a biotinylated BACE substrate. The Km of the substrate is approximate...

US Patent US8865701 (2014)


BindingDB Entry DOI: 10.7270/Q2KP80V1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM136549
PNG
(US8865701, 30 | US9505739, 30)
Show SMILES Brc1ccc2c(CC[C@]22CNC[C@H]2C(=O)N2CCC(CC2)c2ccccc2)c1 |r|
Show InChI InChI=1S/C24H27BrN2O/c25-20-6-7-21-19(14-20)8-11-24(21)16-26-15-22(24)23(28)27-12-9-18(10-13-27)17-4-2-1-3-5-17/h1-7,14,18,22,26H,8-13,15-16H2/t22-,24-/m0/s1
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n/an/a 1.40E+4n/an/an/an/a6.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous end point electrochemiluminescence (ECL) assay is performed using a biotinylated BACE substrate. The Km of the substrate is approximate...

US Patent US8865701 (2014)


BindingDB Entry DOI: 10.7270/Q2KP80V1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM136552
PNG
(US8865701, 44 | US9505739, 44)
Show SMILES CCc1ccc2c(CCC[C@]22CNC[C@H]2C(=O)N2CCC(CC2)c2ccccc2)c1 |r|
Show InChI InChI=1S/C27H34N2O/c1-2-20-10-11-24-23(17-20)9-6-14-27(24)19-28-18-25(27)26(30)29-15-12-22(13-16-29)21-7-4-3-5-8-21/h3-5,7-8,10-11,17,22,25,28H,2,6,9,12-16,18-19H2,1H3/t25-,27-/m0/s1
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n/an/a 1.90E+4n/an/an/an/a6.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous end point electrochemiluminescence (ECL) assay is performed using a biotinylated BACE substrate. The Km of the substrate is approximate...

US Patent US8865701 (2014)


BindingDB Entry DOI: 10.7270/Q2KP80V1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM136546
PNG
(US8865701, 10)
Show SMILES COC(C)(C)C1CCCCN1C(=O)[C@@H]1CNC[C@@]11CCCc2ccccc12 |r|
Show InChI InChI=1S/C23H34N2O2/c1-22(2,27-3)20-12-6-7-14-25(20)21(26)19-15-24-16-23(19)13-8-10-17-9-4-5-11-18(17)23/h4-5,9,11,19-20,24H,6-8,10,12-16H2,1-3H3/t19-,20?,23+/m0/s1
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n/an/a 2.00E+4n/an/an/an/a6.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous end point electrochemiluminescence (ECL) assay is performed using a biotinylated BACE substrate. The Km of the substrate is approximate...

US Patent US8865701 (2014)


BindingDB Entry DOI: 10.7270/Q2KP80V1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM136545
PNG
(US8865701, 7 | US9505739, 7)
Show SMILES CC(C)[C@@H]1C[C@@H](CCN1C(=O)[C@@H]1CNC[C@]11CCCc2ccccc12)c1ccccc1 |r|
Show InChI InChI=1S/C28H36N2O/c1-20(2)26-17-23(21-9-4-3-5-10-21)14-16-30(26)27(31)25-18-29-19-28(25)15-8-12-22-11-6-7-13-24(22)28/h3-7,9-11,13,20,23,25-26,29H,8,12,14-19H2,1-2H3/t23-,25+,26+,28+/m1/s1
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n/an/a 2.20E+4n/an/an/an/a6.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous end point electrochemiluminescence (ECL) assay is performed using a biotinylated BACE substrate. The Km of the substrate is approximate...

US Patent US8865701 (2014)


BindingDB Entry DOI: 10.7270/Q2KP80V1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%