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Patent code US9725434

Compile Data Set for Download or QSAR
Found 62 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
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330363
PNG
(2-(3-Fluoro-2-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-t...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc(c1F)C(C)(C)O
Show InChI InChI=1S/C23H26FN5O3/c1-15-8-9-16(32-21-20(24)18(10-11-25-21)23(2,3)31)14-28(15)22(30)17-6-4-5-7-19(17)29-26-12-13-27-29/h4-7,10-13,15-16,31H,8-9,14H2,1-3H3/t15-,16-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330356
PNG
((1S)-1-cyclopropyl- 1-(2-{[(3R,6R)-6- methyl-1-{[2...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccn1)[C@@](C)(O)C1CC1
Show InChI InChI=1S/C25H29N5O3/c1-17-7-10-20(33-23-15-19(11-12-26-23)25(2,32)18-8-9-18)16-29(17)24(31)21-5-3-4-6-22(21)30-27-13-14-28-30/h3-6,11-15,17-18,20,32H,7-10,16H2,1-2H3/t17-,20-,25+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330355
PNG
((1R)-1-cyclopropyl- 1-(2-{[(3R,6R)-6- methyl-1-{[2...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccn1)[C@](C)(O)C1CC1
Show InChI InChI=1S/C25H29N5O3/c1-17-7-10-20(33-23-15-19(11-12-26-23)25(2,32)18-8-9-18)16-29(17)24(31)21-5-3-4-6-22(21)30-27-13-14-28-30/h3-6,11-15,17-18,20,32H,7-10,16H2,1-2H3/t17-,20-,25-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330354
PNG
(2-(2-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-...)
Show SMILES CCC(C)(O)c1ccnc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c1
Show InChI InChI=1S/C24H29N5O3/c1-4-24(3,31)18-11-12-25-22(15-18)32-19-10-9-17(2)28(16-19)23(30)20-7-5-6-8-21(20)29-26-13-14-27-29/h5-8,11-15,17,19,31H,4,9-10,16H2,1-3H3/t17-,19-,24?/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330378
PNG
(2-(3-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc(c1)C(C)(O)C(F)F
Show InChI InChI=1S/C24H26F2N4O3/c1-16-10-11-19(33-18-7-5-6-17(14-18)24(2,32)23(25)26)15-29(16)22(31)20-8-3-4-9-21(20)30-27-12-13-28-30/h3-9,12-14,16,19,23,32H,10-11,15H2,1-2H3/t16-,19-,24?/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330368
PNG
((1R)-6-{[(3R,6R)- 6-Methyl-1-{[2- (2H-1,2,3-triazo...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1ccc2CC[C@@H](O)c2c1
Show InChI InChI=1S/C24H26N4O3/c1-16-6-9-19(31-18-10-7-17-8-11-23(29)21(17)14-18)15-27(16)24(30)20-4-2-3-5-22(20)28-25-12-13-26-28/h2-5,7,10,12-14,16,19,23,29H,6,8-9,11,15H2,1H3/t16-,19-,23-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330346
PNG
(2-(2-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-...)
Show SMILES C[C@@H]1CC[C@H](CC1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccn1)C(C)(C)O
Show InChI InChI=1S/C24H28N4O3/c1-16-8-9-18(31-22-14-17(10-11-25-22)24(2,3)30)15-20(16)23(29)19-6-4-5-7-21(19)28-26-12-13-27-28/h4-7,10-14,16,18,20,30H,8-9,15H2,1-3H3/t16-,18-,20?/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330371
PNG
((1S)-1-methyl-5-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc2c1CCC[C@]2(C)O
Show InChI InChI=1S/C26H30N4O3/c1-18-12-13-19(33-24-11-5-9-22-20(24)8-6-14-26(22,2)32)17-29(18)25(31)21-7-3-4-10-23(21)30-27-15-16-28-30/h3-5,7,9-11,15-16,18-19,32H,6,8,12-14,17H2,1-2H3/t18-,19-,26+/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330374
PNG
(1-Methyl-6- {[(3R,6R)-6-methyl- 1-{[2-(2H-1,2,3- t...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1ccc2CCC(C)(O)c2c1
Show InChI InChI=1S/C25H28N4O3/c1-17-7-9-20(32-19-10-8-18-11-12-25(2,31)22(18)15-19)16-28(17)24(30)21-5-3-4-6-23(21)29-26-13-14-27-29/h3-6,8,10,13-15,17,20,31H,7,9,11-12,16H2,1-2H3/t17-,20-,25?/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330361
PNG
(2-(3-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-...)
Show SMILES CCC(C)(O)c1cccc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c1
Show InChI InChI=1S/C25H30N4O3/c1-4-25(3,31)19-8-7-9-20(16-19)32-21-13-12-18(2)28(17-21)24(30)22-10-5-6-11-23(22)29-26-14-15-27-29/h5-11,14-16,18,21,31H,4,12-13,17H2,1-3H3/t18-,21-,25?/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330367
PNG
((1S)-4- {[(3R,6R)-6- Methyl-1-{[2- (2H-1,2,3- tria...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc2[C@@H](O)CCc12
Show InChI InChI=1S/C24H26N4O3/c1-16-9-10-17(31-23-8-4-6-18-19(23)11-12-22(18)29)15-27(16)24(30)20-5-2-3-7-21(20)28-25-13-14-26-28/h2-8,13-14,16-17,22,29H,9-12,15H2,1H3/t16-,17-,22+/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330351
PNG
(2-(3-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc(c1)C(C)(C)O
Show InChI InChI=1S/C24H28N4O3/c1-17-11-12-20(31-19-8-6-7-18(15-19)24(2,3)30)16-27(17)23(29)21-9-4-5-10-22(21)28-25-13-14-26-28/h4-10,13-15,17,20,30H,11-12,16H2,1-3H3/t17-,20-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330373
PNG
((1S)-1-Methyl-4- {[(3R,6R)-6-methyl- 1-{[2-(2H-1,2...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc2c1CC[C@]2(C)O
Show InChI InChI=1S/C25H28N4O3/c1-17-10-11-18(32-23-9-5-7-21-19(23)12-13-25(21,2)31)16-28(17)24(30)20-6-3-4-8-22(20)29-26-14-15-27-29/h3-9,14-15,17-18,31H,10-13,16H2,1-2H3/t17-,18-,25+/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330357
PNG
(1-Cyclopropyl-1-(3-{[(3R,6R)-6-methyl-1-{[2-(2H-1,...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc(c1)C(C)(O)C1CC1
Show InChI InChI=1S/C26H30N4O3/c1-18-10-13-22(33-21-7-5-6-20(16-21)26(2,32)19-11-12-19)17-29(18)25(31)23-8-3-4-9-24(23)30-27-14-15-28-30/h3-9,14-16,18-19,22,32H,10-13,17H2,1-2H3/t18-,22-,26?/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330352
PNG
(1-(2-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccn1)C1(O)CCC1
Show InChI InChI=1S/C24H27N5O3/c1-17-7-8-19(32-22-15-18(9-12-25-22)24(31)10-4-11-24)16-28(17)23(30)20-5-2-3-6-21(20)29-26-13-14-27-29/h2-3,5-6,9,12-15,17,19,31H,4,7-8,10-11,16H2,1H3/t17-,19-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330379
PNG
(2-(3-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccsc1-n1nccn1)Oc1cccc(c1)C(C)(C)O
Show InChI InChI=1S/C22H26N4O3S/c1-15-7-8-18(29-17-6-4-5-16(13-17)22(2,3)28)14-25(15)20(27)19-9-12-30-21(19)26-23-10-11-24-26/h4-6,9-13,15,18,28H,7-8,14H2,1-3H3/t15-,18-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330365
PNG
(6-{[(3R,6R)-6- Methyl-1-{[2- (2H-1,2,3- triazol-2-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1ccc2CCC(O)c2c1
Show InChI InChI=1S/C24H26N4O3/c1-16-6-9-19(31-18-10-7-17-8-11-23(29)21(17)14-18)15-27(16)24(30)20-4-2-3-5-22(20)28-25-12-13-26-28/h2-5,7,10,12-14,16,19,23,29H,6,8-9,11,15H2,1H3/t16-,19-,23?/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330360
PNG
(1-Cyclobutyl-1-(3-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc(c1)C(C)(O)C1CCC1
Show InChI InChI=1S/C27H32N4O3/c1-19-13-14-23(34-22-10-6-9-21(17-22)27(2,33)20-7-5-8-20)18-30(19)26(32)24-11-3-4-12-25(24)31-28-15-16-29-31/h3-4,6,9-12,15-17,19-20,23,33H,5,7-8,13-14,18H2,1-2H3/t19-,23-,27?/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330358
PNG
(1-Cyclopentyl-1-(3-{[(3R,6R)-6-methyl-1-{[2-(2H-1,...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc(c1)C(C)(O)C1CCCC1
Show InChI InChI=1S/C28H34N4O3/c1-20-14-15-24(35-23-11-7-10-22(18-23)28(2,34)21-8-3-4-9-21)19-31(20)27(33)25-12-5-6-13-26(25)32-29-16-17-30-32/h5-7,10-13,16-18,20-21,24,34H,3-4,8-9,14-15,19H2,1-2H3/t20-,24-,28?/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330347
PNG
(1,1,1-Trifluoro-2-(3-{[(3R,6R)-6-methyl-1-{[2-(2H-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc(c1)C(C)(O)C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O3/c1-16-10-11-19(34-18-7-5-6-17(14-18)23(2,33)24(25,26)27)15-30(16)22(32)20-8-3-4-9-21(20)31-28-12-13-29-31/h3-9,12-14,16,19,33H,10-11,15H2,1-2H3/t16-,19-,23?/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330342
PNG
(1-(3-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-...)
Show SMILES CC(O)c1cccc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c1
Show InChI InChI=1S/C23H26N4O3/c1-16-10-11-20(30-19-7-5-6-18(14-19)17(2)28)15-26(16)23(29)21-8-3-4-9-22(21)27-24-12-13-25-27/h3-9,12-14,16-17,20,28H,10-11,15H2,1-2H3/t16-,17?,20-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330376
PNG
((1R)-1-Methyl-6- {[(3R,6R)-6- methyl-1-{[2- (2H-1,...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1ccc2CC[C@@](C)(O)c2c1
Show InChI InChI=1S/C25H28N4O3/c1-17-7-9-20(32-19-10-8-18-11-12-25(2,31)22(18)15-19)16-28(17)24(30)21-5-3-4-6-23(21)29-26-13-14-27-29/h3-6,8,10,13-15,17,20,31H,7,9,11-12,16H2,1-2H3/t17-,20-,25-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330345
PNG
(1-[3-({(3R,6R)-6-Methyl-1-[(2-pyrimidin-2-ylphenyl...)
Show SMILES CC(O)c1cccc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-c2ncccn2)c1
Show InChI InChI=1S/C25H27N3O3/c1-17-11-12-21(31-20-8-5-7-19(15-20)18(2)29)16-28(17)25(30)23-10-4-3-9-22(23)24-26-13-6-14-27-24/h3-10,13-15,17-18,21,29H,11-12,16H2,1-2H3/t17-,18?,21-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330370
PNG
((1R)-1-Methyl-5-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc2c1CCC[C@@]2(C)O
Show InChI InChI=1S/C26H30N4O3/c1-18-12-13-19(33-24-11-5-9-22-20(24)8-6-14-26(22,2)32)17-29(18)25(31)21-7-3-4-10-23(21)30-27-15-16-28-30/h3-5,7,9-11,15-16,18-19,32H,6,8,12-14,17H2,1-2H3/t18-,19-,26-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330377
PNG
((1S)-1-Methyl-6- {[(3R,6R)-6- methyl-1-{[2- (2H-1,...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1ccc2CC[C@](C)(O)c2c1
Show InChI InChI=1S/C25H28N4O3/c1-17-7-9-20(32-19-10-8-18-11-12-25(2,31)22(18)15-19)16-28(17)24(30)21-5-3-4-6-23(21)29-26-13-14-27-29/h3-6,8,10,13-15,17,20,31H,7,9,11-12,16H2,1-2H3/t17-,20-,25+/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330364
PNG
(5-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-yl)...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc2C(O)CCCc12
Show InChI InChI=1S/C25H28N4O3/c1-17-12-13-18(32-24-11-5-7-19-20(24)8-4-10-23(19)30)16-28(17)25(31)21-6-2-3-9-22(21)29-26-14-15-27-29/h2-3,5-7,9,11,14-15,17-18,23,30H,4,8,10,12-13,16H2,1H3/t17-,18-,23?/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330366
PNG
((1R)-4- {[(3R,6R)-6- Methyl-1-{[2- (2H-1,2,3- tria...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc2[C@H](O)CCc12
Show InChI InChI=1S/C24H26N4O3/c1-16-9-10-17(31-23-8-4-6-18-19(23)11-12-22(18)29)15-27(16)24(30)20-5-2-3-7-21(20)28-25-13-14-26-28/h2-8,13-14,16-17,22,29H,9-12,15H2,1H3/t16-,17-,22-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330356
PNG
((1S)-1-cyclopropyl- 1-(2-{[(3R,6R)-6- methyl-1-{[2...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccn1)[C@@](C)(O)C1CC1
Show InChI InChI=1S/C25H29N5O3/c1-17-7-10-20(33-23-15-19(11-12-26-23)25(2,32)18-8-9-18)16-29(17)24(31)21-5-3-4-6-22(21)30-27-13-14-28-30/h3-6,11-15,17-18,20,32H,7-10,16H2,1-2H3/t17-,20-,25+/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330363
PNG
(2-(3-Fluoro-2-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-t...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc(c1F)C(C)(C)O
Show InChI InChI=1S/C23H26FN5O3/c1-15-8-9-16(32-21-20(24)18(10-11-25-21)23(2,3)31)14-28(15)22(30)17-6-4-5-7-19(17)29-26-12-13-27-29/h4-7,10-13,15-16,31H,8-9,14H2,1-3H3/t15-,16-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330343
PNG
(1-(3-{[(3R,6R)- 1-{[6-methoxy- 2-(2H-1,2,3- triazo...)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2cccc(c2)C(C)O)c(n1)-n1nccn1
Show InChI InChI=1S/C23H27N5O4/c1-15-7-8-19(32-18-6-4-5-17(13-18)16(2)29)14-27(15)23(30)20-9-10-21(31-3)26-22(20)28-24-11-12-25-28/h4-6,9-13,15-16,19,29H,7-8,14H2,1-3H3/t15-,16?,19-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330371
PNG
((1S)-1-methyl-5-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc2c1CCC[C@]2(C)O
Show InChI InChI=1S/C26H30N4O3/c1-18-12-13-19(33-24-11-5-9-22-20(24)8-6-14-26(22,2)32)17-29(18)25(31)21-7-3-4-10-23(21)30-27-15-16-28-30/h3-5,7,9-11,15-16,18-19,32H,6,8,12-14,17H2,1-2H3/t18-,19-,26+/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330355
PNG
((1R)-1-cyclopropyl- 1-(2-{[(3R,6R)-6- methyl-1-{[2...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccn1)[C@](C)(O)C1CC1
Show InChI InChI=1S/C25H29N5O3/c1-17-7-10-20(33-23-15-19(11-12-26-23)25(2,32)18-8-9-18)16-29(17)24(31)21-5-3-4-6-22(21)30-27-13-14-28-30/h3-6,11-15,17-18,20,32H,7-10,16H2,1-2H3/t17-,20-,25-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330362
PNG
(2-(4-Fluoro-3-{[(3R,6R)- 6-methyl-1-{[2-(2H- 1,2,3...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccc1F)C(C)(C)O
Show InChI InChI=1S/C24H27FN4O3/c1-16-8-10-18(32-22-14-17(24(2,3)31)9-11-20(22)25)15-28(16)23(30)19-6-4-5-7-21(19)29-26-12-13-27-29/h4-7,9,11-14,16,18,31H,8,10,15H2,1-3H3/t16-,18-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330372
PNG
((1R)-1-Methyl-4- {[(3R,6R)-6-methyl- 1-{[2-(2H-1,2...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc2c1CC[C@@]2(C)O
Show InChI InChI=1S/C25H28N4O3/c1-17-10-11-18(32-23-9-5-7-21-19(23)12-13-25(21,2)31)16-28(17)24(30)20-6-3-4-8-22(20)29-26-14-15-27-29/h3-9,14-15,17-18,31H,10-13,16H2,1-2H3/t17-,18-,25-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM330369
PNG
((1S)-6-{[(3R,6R)- 6-Methyl-1-{[2- (2H-1,2,3-triazo...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1ccc2CC[C@H](O)c2c1
Show InChI InChI=1S/C24H26N4O3/c1-16-6-9-19(31-18-10-7-17-8-11-23(29)21(17)14-18)15-27(16)24(30)20-4-2-3-5-22(20)28-25-12-13-26-28/h2-5,7,10,12-14,16,19,23,29H,6,8-9,11,15H2,1H3/t16-,19-,23+/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330354
PNG
(2-(2-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-...)
Show SMILES CCC(C)(O)c1ccnc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c1
Show InChI InChI=1S/C24H29N5O3/c1-4-24(3,31)18-11-12-25-22(15-18)32-19-10-9-17(2)28(16-19)23(30)20-7-5-6-8-21(20)29-26-13-14-27-29/h5-8,11-15,17,19,31H,4,9-10,16H2,1-3H3/t17-,19-,24?/m1/s1
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n/an/a 436n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330373
PNG
((1S)-1-Methyl-4- {[(3R,6R)-6-methyl- 1-{[2-(2H-1,2...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc2c1CC[C@]2(C)O
Show InChI InChI=1S/C25H28N4O3/c1-17-10-11-18(32-23-9-5-7-21-19(23)12-13-25(21,2)31)16-28(17)24(30)20-6-3-4-8-22(20)29-26-14-15-27-29/h3-9,14-15,17-18,31H,10-13,16H2,1-2H3/t17-,18-,25+/m1/s1
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n/an/a 648n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330374
PNG
(1-Methyl-6- {[(3R,6R)-6-methyl- 1-{[2-(2H-1,2,3- t...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1ccc2CCC(C)(O)c2c1
Show InChI InChI=1S/C25H28N4O3/c1-17-7-9-20(32-19-10-8-18-11-12-25(2,31)22(18)15-19)16-28(17)24(30)21-5-3-4-6-23(21)29-26-13-14-27-29/h3-6,8,10,13-15,17,20,31H,7,9,11-12,16H2,1-2H3/t17-,20-,25?/m1/s1
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n/an/a 742n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330361
PNG
(2-(3-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-...)
Show SMILES CCC(C)(O)c1cccc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c1
Show InChI InChI=1S/C25H30N4O3/c1-4-25(3,31)19-8-7-9-20(16-19)32-21-13-12-18(2)28(17-21)24(30)22-10-5-6-11-23(22)29-26-14-15-27-29/h5-11,14-16,18,21,31H,4,12-13,17H2,1-3H3/t18-,21-,25?/m1/s1
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n/an/a 827n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330346
PNG
(2-(2-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-...)
Show SMILES C[C@@H]1CC[C@H](CC1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccn1)C(C)(C)O
Show InChI InChI=1S/C24H28N4O3/c1-16-8-9-18(31-22-14-17(10-11-25-22)24(2,3)30)15-20(16)23(29)19-6-4-5-7-21(19)28-26-12-13-27-28/h4-7,10-14,16,18,20,30H,8-9,15H2,1-3H3/t16-,18-,20?/m1/s1
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n/an/a 996n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330376
PNG
((1R)-1-Methyl-6- {[(3R,6R)-6- methyl-1-{[2- (2H-1,...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1ccc2CC[C@@](C)(O)c2c1
Show InChI InChI=1S/C25H28N4O3/c1-17-7-9-20(32-19-10-8-18-11-12-25(2,31)22(18)15-19)16-28(17)24(30)21-5-3-4-6-23(21)29-26-13-14-27-29/h3-6,8,10,13-15,17,20,31H,7,9,11-12,16H2,1-2H3/t17-,20-,25-/m1/s1
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n/an/a 1.17E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330368
PNG
((1R)-6-{[(3R,6R)- 6-Methyl-1-{[2- (2H-1,2,3-triazo...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1ccc2CC[C@@H](O)c2c1
Show InChI InChI=1S/C24H26N4O3/c1-16-6-9-19(31-18-10-7-17-8-11-23(29)21(17)14-18)15-27(16)24(30)20-4-2-3-5-22(20)28-25-12-13-26-28/h2-5,7,10,12-14,16,19,23,29H,6,8-9,11,15H2,1H3/t16-,19-,23-/m1/s1
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n/an/a 1.34E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330352
PNG
(1-(2-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccn1)C1(O)CCC1
Show InChI InChI=1S/C24H27N5O3/c1-17-7-8-19(32-22-15-18(9-12-25-22)24(31)10-4-11-24)16-28(17)23(30)20-5-2-3-6-21(20)29-26-13-14-27-29/h2-3,5-6,9,12-15,17,19,31H,4,7-8,10-11,16H2,1H3/t17-,19-/m1/s1
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n/an/a 1.52E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330367
PNG
((1S)-4- {[(3R,6R)-6- Methyl-1-{[2- (2H-1,2,3- tria...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc2[C@@H](O)CCc12
Show InChI InChI=1S/C24H26N4O3/c1-16-9-10-17(31-23-8-4-6-18-19(23)11-12-22(18)29)15-27(16)24(30)20-5-2-3-7-21(20)28-25-13-14-26-28/h2-8,13-14,16-17,22,29H,9-12,15H2,1H3/t16-,17-,22+/m1/s1
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n/an/a 1.53E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330365
PNG
(6-{[(3R,6R)-6- Methyl-1-{[2- (2H-1,2,3- triazol-2-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1ccc2CCC(O)c2c1
Show InChI InChI=1S/C24H26N4O3/c1-16-6-9-19(31-18-10-7-17-8-11-23(29)21(17)14-18)15-27(16)24(30)20-4-2-3-5-22(20)28-25-12-13-26-28/h2-5,7,10,12-14,16,19,23,29H,6,8-9,11,15H2,1H3/t16-,19-,23?/m1/s1
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n/an/a 2.07E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330357
PNG
(1-Cyclopropyl-1-(3-{[(3R,6R)-6-methyl-1-{[2-(2H-1,...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc(c1)C(C)(O)C1CC1
Show InChI InChI=1S/C26H30N4O3/c1-18-10-13-22(33-21-7-5-6-20(16-21)26(2,32)19-11-12-19)17-29(18)25(31)23-8-3-4-9-24(23)30-27-14-15-28-30/h3-9,14-16,18-19,22,32H,10-13,17H2,1-2H3/t18-,22-,26?/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330377
PNG
((1S)-1-Methyl-6- {[(3R,6R)-6- methyl-1-{[2- (2H-1,...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1ccc2CC[C@](C)(O)c2c1
Show InChI InChI=1S/C25H28N4O3/c1-17-7-9-20(32-19-10-8-18-11-12-25(2,31)22(18)15-19)16-28(17)24(30)21-5-3-4-6-23(21)29-26-13-14-27-29/h3-6,8,10,13-15,17,20,31H,7,9,11-12,16H2,1-2H3/t17-,20-,25+/m1/s1
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n/an/a 3.35E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330358
PNG
(1-Cyclopentyl-1-(3-{[(3R,6R)-6-methyl-1-{[2-(2H-1,...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc(c1)C(C)(O)C1CCCC1
Show InChI InChI=1S/C28H34N4O3/c1-20-14-15-24(35-23-11-7-10-22(18-23)28(2,34)21-8-3-4-9-21)19-31(20)27(33)25-12-5-6-13-26(25)32-29-16-17-30-32/h5-7,10-13,16-18,20-21,24,34H,3-4,8-9,14-15,19H2,1-2H3/t20-,24-,28?/m1/s1
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n/an/a 3.42E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330345
PNG
(1-[3-({(3R,6R)-6-Methyl-1-[(2-pyrimidin-2-ylphenyl...)
Show SMILES CC(O)c1cccc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-c2ncccn2)c1
Show InChI InChI=1S/C25H27N3O3/c1-17-11-12-21(31-20-8-5-7-19(15-20)18(2)29)16-28(17)25(30)23-10-4-3-9-22(23)24-26-13-6-14-27-24/h3-10,13-15,17-18,21,29H,11-12,16H2,1-2H3/t17-,18?,21-/m1/s1
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n/an/a 4.24E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330342
PNG
(1-(3-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-...)
Show SMILES CC(O)c1cccc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c1
Show InChI InChI=1S/C23H26N4O3/c1-16-10-11-20(30-19-7-5-6-18(14-19)17(2)28)15-26(16)23(29)21-8-3-4-9-22(21)27-24-12-13-25-27/h3-9,12-14,16-17,20,28H,10-11,15H2,1-2H3/t16-,17?,20-/m1/s1
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n/an/a 4.51E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330372
PNG
((1R)-1-Methyl-4- {[(3R,6R)-6-methyl- 1-{[2-(2H-1,2...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc2c1CC[C@@]2(C)O
Show InChI InChI=1S/C25H28N4O3/c1-17-10-11-18(32-23-9-5-7-21-19(23)12-13-25(21,2)31)16-28(17)24(30)20-6-3-4-8-22(20)29-26-14-15-27-29/h3-9,14-15,17-18,31H,10-13,16H2,1-2H3/t17-,18-,25-/m1/s1
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n/an/a 4.53E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330347
PNG
(1,1,1-Trifluoro-2-(3-{[(3R,6R)-6-methyl-1-{[2-(2H-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc(c1)C(C)(O)C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O3/c1-16-10-11-19(34-18-7-5-6-17(14-18)23(2,33)24(25,26)27)15-30(16)22(32)20-8-3-4-9-21(20)31-28-12-13-29-31/h3-9,12-14,16,19,33H,10-11,15H2,1-2H3/t16-,19-,23?/m1/s1
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n/an/a 5.54E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330366
PNG
((1R)-4- {[(3R,6R)-6- Methyl-1-{[2- (2H-1,2,3- tria...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc2[C@H](O)CCc12
Show InChI InChI=1S/C24H26N4O3/c1-16-9-10-17(31-23-8-4-6-18-19(23)11-12-22(18)29)15-27(16)24(30)20-5-2-3-7-21(20)28-25-13-14-26-28/h2-8,13-14,16-17,22,29H,9-12,15H2,1H3/t16-,17-,22-/m1/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330378
PNG
(2-(3-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc(c1)C(C)(O)C(F)F
Show InChI InChI=1S/C24H26F2N4O3/c1-16-10-11-19(33-18-7-5-6-17(14-18)24(2,32)23(25)26)15-29(16)22(31)20-8-3-4-9-21(20)30-27-12-13-28-30/h3-9,12-14,16,19,23,32H,10-11,15H2,1-2H3/t16-,19-,24?/m1/s1
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n/an/a 7.28E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330360
PNG
(1-Cyclobutyl-1-(3-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc(c1)C(C)(O)C1CCC1
Show InChI InChI=1S/C27H32N4O3/c1-19-13-14-23(34-22-10-6-9-21(17-22)27(2,33)20-7-5-8-20)18-30(19)26(32)24-11-3-4-12-25(24)31-28-15-16-29-31/h3-4,6,9-12,15-17,19-20,23,33H,5,7-8,13-14,18H2,1-2H3/t19-,23-,27?/m1/s1
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n/an/a 8.69E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330362
PNG
(2-(4-Fluoro-3-{[(3R,6R)- 6-methyl-1-{[2-(2H- 1,2,3...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccc1F)C(C)(C)O
Show InChI InChI=1S/C24H27FN4O3/c1-16-8-10-18(32-22-14-17(24(2,3)31)9-11-20(22)25)15-28(16)23(30)19-6-4-5-7-21(19)29-26-12-13-27-29/h4-7,9,11-14,16,18,31H,8,10,15H2,1-3H3/t16-,18-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330364
PNG
(5-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-yl)...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc2C(O)CCCc12
Show InChI InChI=1S/C25H28N4O3/c1-17-12-13-18(32-24-11-5-7-19-20(24)8-4-10-23(19)30)16-28(17)25(31)21-6-2-3-9-22(21)29-26-14-15-27-29/h2-3,5-7,9,11,14-15,17-18,23,30H,4,8,10,12-13,16H2,1H3/t17-,18-,23?/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330370
PNG
((1R)-1-Methyl-5-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc2c1CCC[C@@]2(C)O
Show InChI InChI=1S/C26H30N4O3/c1-18-12-13-19(33-24-11-5-9-22-20(24)8-6-14-26(22,2)32)17-29(18)25(31)21-7-3-4-10-23(21)30-27-15-16-28-30/h3-5,7,9-11,15-16,18-19,32H,6,8,12-14,17H2,1-2H3/t18-,19-,26-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330351
PNG
(2-(3-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc(c1)C(C)(C)O
Show InChI InChI=1S/C24H28N4O3/c1-17-11-12-20(31-19-8-6-7-18(15-19)24(2,3)30)16-27(17)23(29)21-9-4-5-10-22(21)28-25-13-14-26-28/h4-10,13-15,17,20,30H,11-12,16H2,1-3H3/t17-,20-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330343
PNG
(1-(3-{[(3R,6R)- 1-{[6-methoxy- 2-(2H-1,2,3- triazo...)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2cccc(c2)C(C)O)c(n1)-n1nccn1
Show InChI InChI=1S/C23H27N5O4/c1-15-7-8-19(32-18-6-4-5-17(13-18)16(2)29)14-27(15)23(30)20-9-10-21(31-3)26-22(20)28-24-11-12-25-28/h4-6,9-13,15-16,19,29H,7-8,14H2,1-3H3/t15-,16?,19-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330379
PNG
(2-(3-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccsc1-n1nccn1)Oc1cccc(c1)C(C)(C)O
Show InChI InChI=1S/C22H26N4O3S/c1-15-7-8-18(29-17-6-4-5-16(13-17)22(2,3)28)14-25(15)20(27)19-9-12-30-21(19)26-23-10-11-24-26/h4-6,9-13,15,18,28H,7-8,14H2,1-3H3/t15-,18-/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))		BDBM330369
PNG
((1S)-6-{[(3R,6R)- 6-Methyl-1-{[2- (2H-1,2,3-triazo...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1ccc2CC[C@H](O)c2c1
Show InChI InChI=1S/C24H26N4O3/c1-16-6-9-19(31-18-10-7-17-8-11-23(29)21(17)14-18)15-27(16)24(30)20-4-2-3-5-22(20)28-25-12-13-26-28/h2-5,7,10,12-14,16,19,23,29H,6,8-9,11,15H2,1H3/t16-,19-,23+/m1/s1
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Merck Sharp & Dohme Corp

US Patent


Assay Description
The following table shows representative data for the compounds of the Examples as orexin receptor antagonists as determined by the FLIPR Ca2+ Flux A...

US Patent US9725434 (2017)


BindingDB Entry DOI: 10.7270/Q2TX3HG0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%