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USPatent US9717714

Compile data set for download or QSAR
Found 14 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
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM264522
PNG
((8R)-8-[3,5- bis(trifluoromethyl)phenyl]-5- ({2-(3...)
Show SMILES COc1ccc(cc1-c1cnc(nc1CN1C(=O)O[C@H](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C11CCC1)N1CC(F)C1)-c1ccc(CO)cc1C |r|
Show InChI InChI=1S/C37H33F7N4O4/c1-20-10-21(19-49)4-6-27(20)22-5-7-31(51-2)28(13-22)29-15-45-33(47-16-26(38)17-47)46-30(29)18-48-34(50)52-32(35(48)8-3-9-35)23-11-24(36(39,40)41)14-25(12-23)37(42,43)44/h4-7,10-15,26,32,49H,3,8-9,16-19H2,1-2H3/t32-/m1/s1
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n/an/a 68n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Transfer assays are performed in a 96-well v-bottom polypropylene plate. For the RTA using recombinant CETP (2% RTA), an assay cocktail is prepared w...

US Patent US9717714 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ63J0
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM264525
PNG
(3'-[4-({(8R)-8-[3,5- bis(trifluoromethyl)phenyl]- ...)
Show SMILES COc1ccc(cc1-c1cnc(nc1CN1C(=O)O[C@H](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C11CCC1)N1CC(F)C1)-c1ccc(cc1C)C(O)=O |r|
Show InChI InChI=1S/C37H31F7N4O5/c1-19-10-21(32(49)50)4-6-26(19)20-5-7-30(52-2)27(13-20)28-15-45-33(47-16-25(38)17-47)46-29(28)18-48-34(51)53-31(35(48)8-3-9-35)22-11-23(36(39,40)41)14-24(12-22)37(42,43)44/h4-7,10-15,25,31H,3,8-9,16-18H2,1-2H3,(H,49,50)/t31-/m1/s1
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n/an/a 73n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Transfer assays are performed in a 96-well v-bottom polypropylene plate. For the RTA using recombinant CETP (2% RTA), an assay cocktail is prepared w...

US Patent US9717714 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ63J0
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM264528
PNG
(3'-[4-({(7R)-7-[3,5- bis(trifluoromethyl)phenyl]- ...)
Show SMILES COc1ccc(cc1-c1cnc(nc1CN1C(=O)O[C@H](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C11CC1)N1CC(F)C1)-c1ccc(cc1C)C(O)=O |r|
Show InChI InChI=1S/C36H29F7N4O5/c1-18-9-20(31(48)49)3-5-25(18)19-4-6-29(51-2)26(12-19)27-14-44-32(46-15-24(37)16-46)45-28(27)17-47-33(50)52-30(34(47)7-8-34)21-10-22(35(38,39)40)13-23(11-21)36(41,42)43/h3-6,9-14,24,30H,7-8,15-17H2,1-2H3,(H,48,49)/t30-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Transfer assays are performed in a 96-well v-bottom polypropylene plate. For the RTA using recombinant CETP (2% RTA), an assay cocktail is prepared w...

US Patent US9717714 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ63J0
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM264519
PNG
(5'-[2-({(7R)-7-[3,5- bis(trifluoromethyl)phenyl]- ...)
Show SMILES COc1cc(F)c(cc1-c1ccc(nc1CN1C(=O)O[C@H](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C11CC1)C(F)(F)F)-c1ccc(cc1C)C(O)=O |r|
Show InChI InChI=1S/C35H24F10N2O5/c1-16-9-17(30(48)49)3-4-21(16)23-13-24(27(51-2)14-25(23)36)22-5-6-28(35(43,44)45)46-26(22)15-47-31(50)52-29(32(47)7-8-32)18-10-19(33(37,38)39)12-20(11-18)34(40,41)42/h3-6,9-14,29H,7-8,15H2,1-2H3,(H,48,49)/t29-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Transfer assays are performed in a 96-well v-bottom polypropylene plate. For the RTA using recombinant CETP (2% RTA), an assay cocktail is prepared w...

US Patent US9717714 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ63J0
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM264520
PNG
(4-[2'-({(7R)-7-[3,5- bis(trifluoromethyl)phenyl]- ...)
Show SMILES COc1ncc(cc1-c1ccc(nc1CN1C(=O)O[C@H](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C11CC1)C(F)(F)F)-c1ccc(cc1C)C(O)=O |r|
Show InChI InChI=1S/C34H24F9N3O5/c1-16-9-17(29(47)48)3-4-22(16)19-12-24(28(50-2)44-14-19)23-5-6-26(34(41,42)43)45-25(23)15-46-30(49)51-27(31(46)7-8-31)18-10-20(32(35,36)37)13-21(11-18)33(38,39)40/h3-6,9-14,27H,7-8,15H2,1-2H3,(H,47,48)/t27-/m1/s1
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n/an/a 173n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Transfer assays are performed in a 96-well v-bottom polypropylene plate. For the RTA using recombinant CETP (2% RTA), an assay cocktail is prepared w...

US Patent US9717714 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ63J0
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM264518
PNG
(3'-[2-({(7R)-7-[3,5- bis(trifluoromethyl)phenyl]- ...)
Show SMILES COc1ccc(cc1-c1ccc(nc1CN1C(=O)O[C@H](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C11CC1)C(F)(F)F)-c1ccc(cc1C)C(O)=O |r|
Show InChI InChI=1S/C35H25F9N2O5/c1-17-11-19(30(47)48)3-5-23(17)18-4-7-27(50-2)25(14-18)24-6-8-28(35(42,43)44)45-26(24)16-46-31(49)51-29(32(46)9-10-32)20-12-21(33(36,37)38)15-22(13-20)34(39,40)41/h3-8,11-15,29H,9-10,16H2,1-2H3,(H,47,48)/t29-/m1/s1
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n/an/a 212n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Transfer assays are performed in a 96-well v-bottom polypropylene plate. For the RTA using recombinant CETP (2% RTA), an assay cocktail is prepared w...

US Patent US9717714 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ63J0
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM264526
PNG
(3'-[4-({(8R)-8-[3,5- bis(trifluoromethyl)phenyl]- ...)
Show SMILES COc1ccc(cc1-c1cnc(nc1CN1C(=O)O[C@H](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C11CCC1)N1CCOCC1)-c1ccc(cc1C)C(O)=O |r|
Show InChI InChI=1S/C38H34F6N4O6/c1-21-14-23(33(49)50)4-6-27(21)22-5-7-31(52-2)28(17-22)29-19-45-34(47-10-12-53-13-11-47)46-30(29)20-48-35(51)54-32(36(48)8-3-9-36)24-15-25(37(39,40)41)18-26(16-24)38(42,43)44/h4-7,14-19,32H,3,8-13,20H2,1-2H3,(H,49,50)/t32-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Transfer assays are performed in a 96-well v-bottom polypropylene plate. For the RTA using recombinant CETP (2% RTA), an assay cocktail is prepared w...

US Patent US9717714 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ63J0
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM264529
PNG
(3'-[4-({(7R)-7-[3,5- bis(trifluoromethyl)phenyl]- ...)
Show SMILES COc1ccc(cc1-c1cnc(nc1CN1C(=O)O[C@H](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C11CC1)N1CCOCC1)-c1ccc(cc1C)C(O)=O |r|
Show InChI InChI=1S/C37H32F6N4O6/c1-20-13-22(32(48)49)3-5-26(20)21-4-6-30(51-2)27(16-21)28-18-44-33(46-9-11-52-12-10-46)45-29(28)19-47-34(50)53-31(35(47)7-8-35)23-14-24(36(38,39)40)17-25(15-23)37(41,42)43/h3-6,13-18,31H,7-12,19H2,1-2H3,(H,48,49)/t31-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Transfer assays are performed in a 96-well v-bottom polypropylene plate. For the RTA using recombinant CETP (2% RTA), an assay cocktail is prepared w...

US Patent US9717714 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ63J0
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM264524
PNG
(8-[3,5- bis(trifluoromethyl)phenyl]- 5-({2-(dimeth...)
Show SMILES COc1cc(F)c(cc1-c1cnc(nc1CN1C(=O)OC(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C11CCC1)N(C)C)C(C)C
Show InChI InChI=1S/C31H31F7N4O3/c1-16(2)20-12-21(25(44-5)13-23(20)32)22-14-39-27(41(3)4)40-24(22)15-42-28(43)45-26(29(42)7-6-8-29)17-9-18(30(33,34)35)11-19(10-17)31(36,37)38/h9-14,16,26H,6-8,15H2,1-5H3
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Transfer assays are performed in a 96-well v-bottom polypropylene plate. For the RTA using recombinant CETP (2% RTA), an assay cocktail is prepared w...

US Patent US9717714 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ63J0
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM264523
PNG
(7-[3,5- bis(trifluoromethyl)phenyl]- 4-({2-(dimeth...)
Show SMILES COc1cc(F)c(cc1-c1cnc(nc1CN1C(=O)OC(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C11CC1)N(C)C)C(C)C
Show InChI InChI=1S/C30H29F7N4O3/c1-15(2)19-11-20(24(43-5)12-22(19)31)21-13-38-26(40(3)4)39-23(21)14-41-27(42)44-25(28(41)6-7-28)16-8-17(29(32,33)34)10-18(9-16)30(35,36)37/h8-13,15,25H,6-7,14H2,1-5H3
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Transfer assays are performed in a 96-well v-bottom polypropylene plate. For the RTA using recombinant CETP (2% RTA), an assay cocktail is prepared w...

US Patent US9717714 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ63J0
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM264531
PNG
((7R)-7-[3,5- bis(trifluoromethyl)phenyl]- 4-{[4'-f...)
Show SMILES COc1cc(F)c(cc1-c1ccc(cc1CN1C(=O)O[C@H](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C11CC1)C(F)(F)F)C(C)C |r|
Show InChI InChI=1S/C31H25F10NO3/c1-15(2)22-12-23(25(44-3)13-24(22)32)21-5-4-18(29(33,34)35)10-17(21)14-42-27(43)45-26(28(42)6-7-28)16-8-19(30(36,37)38)11-20(9-16)31(39,40)41/h4-5,8-13,15,26H,6-7,14H2,1-3H3/t26-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Transfer assays are performed in a 96-well v-bottom polypropylene plate. For the RTA using recombinant CETP (2% RTA), an assay cocktail is prepared w...

US Patent US9717714 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ63J0
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM264527
PNG
(3'-[4-({(8R)-8-[3,5- bis(trifluoromethyl)phenyl]- ...)
Show SMILES COc1ccc(cc1-c1cnc(nc1CN1C(=O)O[C@H](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C11CCC1)N(C)S(C)(=O)=O)-c1ccc(cc1C)C(O)=O |r|
Show InChI InChI=1S/C36H32F6N4O7S/c1-19-12-21(31(47)48)6-8-25(19)20-7-9-29(52-3)26(15-20)27-17-43-32(45(2)54(4,50)51)44-28(27)18-46-33(49)53-30(34(46)10-5-11-34)22-13-23(35(37,38)39)16-24(14-22)36(40,41)42/h6-9,12-17,30H,5,10-11,18H2,1-4H3,(H,47,48)/t30-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Transfer assays are performed in a 96-well v-bottom polypropylene plate. For the RTA using recombinant CETP (2% RTA), an assay cocktail is prepared w...

US Patent US9717714 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ63J0
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM264530
PNG
(US9717714, 18 | methyl 3'-[4-({(7R)-7-[3,5- bis(tr...)
Show SMILES COC(=O)c1ccc(c(C)c1)-c1ccc(OC)c(c1)-c1cnc(SC)nc1CN1C(=O)O[C@H](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C11CC1 |r|
Show InChI InChI=1S/C35H29F6N3O5S/c1-18-11-20(30(45)48-3)5-7-24(18)19-6-8-28(47-2)25(14-19)26-16-42-31(50-4)43-27(26)17-44-32(46)49-29(33(44)9-10-33)21-12-22(34(36,37)38)15-23(13-21)35(39,40)41/h5-8,11-16,29H,9-10,17H2,1-4H3/t29-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Transfer assays are performed in a 96-well v-bottom polypropylene plate. For the RTA using recombinant CETP (2% RTA), an assay cocktail is prepared w...

US Patent US9717714 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ63J0
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))		BDBM264521
PNG
(3-{3-[2-({(7R)-7-[3,5- bis(trifluoromethyl)phenyl]...)
Show SMILES COc1ccc(CCC(O)=O)cc1-c1ccc(nc1CN1C(=O)O[C@H](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C11CC1)C(F)(F)F |r|
Show InChI InChI=1S/C30H23F9N2O5/c1-45-22-5-2-15(3-7-24(42)43)10-20(22)19-4-6-23(30(37,38)39)40-21(19)14-41-26(44)46-25(27(41)8-9-27)16-11-17(28(31,32)33)13-18(12-16)29(34,35)36/h2,4-6,10-13,25H,3,7-9,14H2,1H3,(H,42,43)/t25-/m1/s1
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n/an/a 3.36E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Transfer assays are performed in a 96-well v-bottom polypropylene plate. For the RTA using recombinant CETP (2% RTA), an assay cocktail is prepared w...

US Patent US9717714 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ63J0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%