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Patent code US9617246

Compile Data Set for Download or QSAR
Found 74 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))
BDBM316508
PNG
(2-({(3R,6R)-6-methyl-1-[(3- pyrimidin-2-ylthiophen...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1sccc1-c1ncccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H19N5OS2/c1-14-3-4-16(29-18-11-15(12-22)5-9-23-18)13-26(14)21(27)19-17(6-10-28-19)20-24-7-2-8-25-20/h2,5-11,14,16H,3-4,13H2,1H3/t14-,16-/m1/s1
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US Patent
n/an/a 5.30n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316512
PNG
(Methyl 4-methoxy-2-{[(3R,6R)-6-methyl-1-{[2-(2H-1,...)
Show SMILES COC(=O)c1c(OC)ccnc1S[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H25N5O4S/c1-15-8-9-16(33-21-20(23(30)32-3)19(31-2)10-11-24-21)14-27(15)22(29)17-6-4-5-7-18(17)28-25-12-13-26-28/h4-7,10-13,15-16H,8-9,14H2,1-3H3/t15-,16-/m1/s1
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n/an/a 11.1n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316475
PNG
(2-{[(3R,6R)-6-methyl-1-{[2-(2H- 1,2,3-triazol-2- y...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H20N6OS/c1-15-6-7-17(29-20-12-16(13-22)8-9-23-20)14-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27/h2-5,8-12,15,17H,6-7,14H2,1H3/t15-,17-/m1/s1
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n/an/a 13.5n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316484
PNG
(2-{[(3R,6R)-6-methyl-1-{[3-methyl-2- (2H-1,2,3-tri...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cccc(C)c1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C22H22N6OS/c1-15-4-3-5-19(21(15)28-25-10-11-26-28)22(29)27-14-18(7-6-16(27)2)30-20-12-17(13-23)8-9-24-20/h3-5,8-12,16,18H,6-7,14H2,1-2H3/t16-,18-/m1/s1
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n/an/a 14.4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316490
PNG
(2-{[(3R,6R)-1-{[5-bromo-2-(2H-1,2,3- triazol-2-yl)...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(Br)ccc1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H19BrN6OS/c1-14-2-4-17(30-20-10-15(12-23)6-7-24-20)13-27(14)21(29)18-11-16(22)3-5-19(18)28-25-8-9-26-28/h3,5-11,14,17H,2,4,13H2,1H3/t14-,17-/m1/s1
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n/an/a 14.9n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316486
PNG
(2-{[(3R,6R)-1-{[4-chloro-2-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(Cl)cc1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H19ClN6OS/c1-14-2-4-17(30-20-10-15(12-23)6-7-24-20)13-27(14)21(29)18-5-3-16(22)11-19(18)28-25-8-9-26-28/h3,5-11,14,17H,2,4,13H2,1H3/t14-,17-/m1/s1
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n/an/a 15.5n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316494
PNG
(2-{[(3R,6R)-1-(biphenyl-2-ylcarbonyl)-6- methylpip...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1ccccc1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C25H23N3OS/c1-18-11-12-21(30-24-15-19(16-26)13-14-27-24)17-28(18)25(29)23-10-6-5-9-22(23)20-7-3-2-4-8-20/h2-10,13-15,18,21H,11-12,17H2,1H3/t18-,21-/m1/s1
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n/an/a 16.7n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316496
PNG
(2-({(3R,6R)-1-[(2- cyclopropylphenyl)carbonyl]-6- ...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C1CC1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C22H23N3OS/c1-15-6-9-18(27-21-12-16(13-23)10-11-24-21)14-25(15)22(26)20-5-3-2-4-19(20)17-7-8-17/h2-5,10-12,15,17-18H,6-9,14H2,1H3/t15-,18-/m1/s1
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n/an/a 18.3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316510
PNG
(2-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-yl)...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccsc1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C19H18N6OS2/c1-13-2-3-15(28-17-10-14(11-20)4-6-21-17)12-24(13)18(26)16-5-9-27-19(16)25-22-7-8-23-25/h4-10,13,15H,2-3,12H2,1H3/t13-,15-/m1/s1
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n/an/a 18.8n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316507
PNG
(2-({(3R,6R)-6-methyl-1-[(2- pyrimidin-2- ylphenyl)...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1ncccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C23H21N5OS/c1-16-7-8-18(30-21-13-17(14-24)9-12-25-21)15-28(16)23(29)20-6-3-2-5-19(20)22-26-10-4-11-27-22/h2-6,9-13,16,18H,7-8,15H2,1H3/t16-,18-/m1/s1
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n/an/a 18.9n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316506
PNG
(2-({(3R,6R)-6-Methyl-1-[(2-pyrimidin-2-ylthiophen-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccsc1-c1ncccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H19N5OS2/c1-14-3-4-16(29-18-11-15(12-22)5-9-23-18)13-26(14)21(27)17-6-10-28-19(17)20-24-7-2-8-25-20/h2,5-11,14,16H,3-4,13H2,1H3/t14-,16-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316477
PNG
(4-methyl-2-{[(3R,6R)-6-methyl-1- {[2-(2H-1,2,3-tri...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Sc1cc(C)ccn1
Show InChI InChI=1S/C21H23N5OS/c1-15-9-10-22-20(13-15)28-17-8-7-16(2)25(14-17)21(27)18-5-3-4-6-19(18)26-23-11-12-24-26/h3-6,9-13,16-17H,7-8,14H2,1-2H3/t16-,17-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316485
PNG
(2-{[(3R,6R)-1-{[3-fluoro-2-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cccc(F)c1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H19FN6OS/c1-14-5-6-16(30-19-11-15(12-23)7-8-24-19)13-27(14)21(29)17-3-2-4-18(22)20(17)28-25-9-10-26-28/h2-4,7-11,14,16H,5-6,13H2,1H3/t14-,16-/m1/s1
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n/an/a 20.8n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316469
PNG
(Methyl 4-methyl-2-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2...)
Show SMILES COC(=O)c1c(C)ccnc1S[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H25N5O3S/c1-15-10-11-24-21(20(15)23(30)31-3)32-17-9-8-16(2)27(14-17)22(29)18-6-4-5-7-19(18)28-25-12-13-26-28/h4-7,10-13,16-17H,8-9,14H2,1-3H3/t16-,17-/m1/s1
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n/an/a 22.2n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316472
PNG
(US9617246, 4 | methyl 4-iodo-2-{[(3R,6R)-6-methyl-...)
Show SMILES COC(=O)c1c(I)ccnc1S[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H22IN5O3S/c1-14-7-8-15(32-20-19(22(30)31-2)17(23)9-10-24-20)13-27(14)21(29)16-5-3-4-6-18(16)28-25-11-12-26-28/h3-6,9-12,14-15H,7-8,13H2,1-2H3/t14-,15-/m1/s1
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n/an/a 23.6n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316471
PNG
(US9617246, 3 | US9617246, 48 | methyl 2-{[(3R,6R)-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Sc1ncccc1C(O)=O
Show InChI InChI=1S/C21H21N5O3S/c1-14-8-9-15(30-19-17(21(28)29)6-4-10-22-19)13-25(14)20(27)16-5-2-3-7-18(16)26-23-11-12-24-26/h2-7,10-12,14-15H,8-9,13H2,1H3,(H,28,29)/t14-,15-/m1/s1
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n/an/a 23.9n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316476
PNG
(4-methyl-2-{[(3R,6R)-6-methyl-1- {[2-(2H-1,2,3-tri...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Sc1nccc(C)c1C#N
Show InChI InChI=1S/C22H22N6OS/c1-15-9-10-24-21(19(15)13-23)30-17-8-7-16(2)27(14-17)22(29)18-5-3-4-6-20(18)28-25-11-12-26-28/h3-6,9-12,16-17H,7-8,14H2,1-2H3/t16-,17-/m1/s1
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n/an/a 24.2n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316487
PNG
(2-{[(3R,6R)-1-{[4-fluoro-2-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(F)cc1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H19FN6OS/c1-14-2-4-17(30-20-10-15(12-23)6-7-24-20)13-27(14)21(29)18-5-3-16(22)11-19(18)28-25-8-9-26-28/h3,5-11,14,17H,2,4,13H2,1H3/t14-,17-/m1/s1
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n/an/a 26.1n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316469
PNG
(Methyl 4-methyl-2-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2...)
Show SMILES COC(=O)c1c(C)ccnc1S[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H25N5O3S/c1-15-10-11-24-21(20(15)23(30)31-3)32-17-9-8-16(2)27(14-17)22(29)18-6-4-5-7-19(18)28-25-12-13-26-28/h4-7,10-13,16-17H,8-9,14H2,1-3H3/t16-,17-/m1/s1
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n/an/a 27.8n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316499
PNG
(2-{[(3R,6R)-6-methyl-1-{[2-(1- methylethoxy)phenyl...)
Show SMILES CC(C)Oc1ccccc1C(=O)N1C[C@@H](CC[C@H]1C)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C22H25N3O2S/c1-15(2)27-20-7-5-4-6-19(20)22(26)25-14-18(9-8-16(25)3)28-21-12-17(13-23)10-11-24-21/h4-7,10-12,15-16,18H,8-9,14H2,1-3H3/t16-,18-/m1/s1
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n/an/a 29.4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316497
PNG
(2-{[(3R,6R)-6-methyl-1-{[2-(1-methyl- 1H-pyrazol-4...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1cnn(C)c1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C23H23N5OS/c1-16-7-8-19(30-22-11-17(12-24)9-10-25-22)15-28(16)23(29)21-6-4-3-5-20(21)18-13-26-27(2)14-18/h3-6,9-11,13-14,16,19H,7-8,15H2,1-2H3/t16-,19-/m1/s1
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n/an/a 30.3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316504
PNG
(2-{[(3R,6R)-6-methyl-1-{[2-(tetrahydro- 2H-pyran-2...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C1CCCCO1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C24H27N3O2S/c1-17-9-10-19(30-23-14-18(15-25)11-12-26-23)16-27(17)24(28)21-7-3-2-6-20(21)22-8-4-5-13-29-22/h2-3,6-7,11-12,14,17,19,22H,4-5,8-10,13,16H2,1H3/t17-,19-,22?/m1/s1
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n/an/a 36.6n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316471
PNG
(US9617246, 3 | US9617246, 48 | methyl 2-{[(3R,6R)-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Sc1ncccc1C(O)=O
Show InChI InChI=1S/C21H21N5O3S/c1-14-8-9-15(30-19-17(21(28)29)6-4-10-22-19)13-25(14)20(27)16-5-2-3-7-18(16)26-23-11-12-24-26/h2-7,10-12,14-15H,8-9,13H2,1H3,(H,28,29)/t14-,15-/m1/s1
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n/an/a 48.1n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316488
PNG
(2-{[(3R,6R)-6-methyl-1-{[4-methyl-2- (2H-1,2,3-tri...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(C)cc1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C22H22N6OS/c1-15-3-6-19(20(11-15)28-25-9-10-26-28)22(29)27-14-18(5-4-16(27)2)30-21-12-17(13-23)7-8-24-21/h3,6-12,16,18H,4-5,14H2,1-2H3/t16-,18-/m1/s1
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n/an/a 49n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316483
PNG
(2-{[(3R,6R)-1-{[2-methoxy-6-(2H-1,2,3- triazol-2-y...)
Show SMILES COc1cccc(c1C(=O)N1C[C@@H](CC[C@H]1C)Sc1cc(ccn1)C#N)-n1nccn1
Show InChI InChI=1S/C22H22N6O2S/c1-15-6-7-17(31-20-12-16(13-23)8-9-24-20)14-27(15)22(29)21-18(28-25-10-11-26-28)4-3-5-19(21)30-2/h3-5,8-12,15,17H,6-7,14H2,1-2H3/t15-,17-/m1/s1
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n/an/a 51.2n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316482
PNG
(2-{[(3R,6R)-1-{[2-fluoro-6-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1c(F)cccc1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H19FN6OS/c1-14-5-6-16(30-19-11-15(12-23)7-8-24-19)13-27(14)21(29)20-17(22)3-2-4-18(20)28-25-9-10-26-28/h2-4,7-11,14,16H,5-6,13H2,1H3/t14-,16-/m1/s1
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n/an/a 51.4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316472
PNG
(US9617246, 4 | methyl 4-iodo-2-{[(3R,6R)-6-methyl-...)
Show SMILES COC(=O)c1c(I)ccnc1S[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H22IN5O3S/c1-14-7-8-15(32-20-19(22(30)31-2)17(23)9-10-24-20)13-27(14)21(29)16-5-3-4-6-18(16)28-25-11-12-26-28/h3-6,9-12,14-15H,7-8,13H2,1-2H3/t14-,15-/m1/s1
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n/an/a 54.4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316495
PNG
(2-({(3R,6R)-6-methyl-1-[(2- phenoxyphenyl)carbonyl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1Oc1ccccc1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C25H23N3O2S/c1-18-11-12-21(31-24-15-19(16-26)13-14-27-24)17-28(18)25(29)22-9-5-6-10-23(22)30-20-7-3-2-4-8-20/h2-10,13-15,18,21H,11-12,17H2,1H3/t18-,21-/m1/s1
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n/an/a 62.7n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316498
PNG
(2-({(3R,6R)-6-methyl-1-[(2- phenylpyridin-3-yl)car...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cccnc1-c1ccccc1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C24H22N4OS/c1-17-9-10-20(30-22-14-18(15-25)11-13-26-22)16-28(17)24(29)21-8-5-12-27-23(21)19-6-3-2-4-7-19/h2-8,11-14,17,20H,9-10,16H2,1H3/t17-,20-/m1/s1
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n/an/a 71.9n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316512
PNG
(Methyl 4-methoxy-2-{[(3R,6R)-6-methyl-1-{[2-(2H-1,...)
Show SMILES COC(=O)c1c(OC)ccnc1S[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H25N5O4S/c1-15-8-9-16(33-21-20(23(30)32-3)19(31-2)10-11-24-21)14-27(15)22(29)17-6-4-5-7-18(17)28-25-12-13-26-28/h4-7,10-13,15-16H,8-9,14H2,1-3H3/t15-,16-/m1/s1
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n/an/a 73.2n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316500
PNG
(2-{[(3R,6R)-6-methyl-1-{[2- (methylsulfanyl)phenyl...)
Show SMILES CSc1ccccc1C(=O)N1C[C@@H](CC[C@H]1C)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C20H21N3OS2/c1-14-7-8-16(26-19-11-15(12-21)9-10-22-19)13-23(14)20(24)17-5-3-4-6-18(17)25-2/h3-6,9-11,14,16H,7-8,13H2,1-2H3/t14-,16-/m1/s1
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n/an/a 75.4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316470
PNG
(2-methyl-6-{[(3R,6R)-6-methyl- 1-{[2-(2H-1,2,3-tri...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Sc1cc(cc(C)n1)C#N
Show InChI InChI=1S/C22H22N6OS/c1-15-11-17(13-23)12-21(26-15)30-18-8-7-16(2)27(14-18)22(29)19-5-3-4-6-20(19)28-24-9-10-25-28/h3-6,9-12,16,18H,7-8,14H2,1-2H3/t16-,18-/m1/s1
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n/an/a 82.9n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316505
PNG
(2-({(3R,6R)-6-methyl-1-[(2-pyrrolidin-1- ylphenyl)...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1N1CCCC1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C23H26N4OS/c1-17-8-9-19(29-22-14-18(15-24)10-11-25-22)16-27(17)23(28)20-6-2-3-7-21(20)26-12-4-5-13-26/h2-3,6-7,10-11,14,17,19H,4-5,8-9,12-13,16H2,1H3/t17-,19-/m1/s1
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n/an/a 103n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316480
PNG
(2-{[(3R,6R)-1-{[6-Methoxy-2-(2H-1,2,3-triazol-2-yl...)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Sc2cc(ccn2)C#N)c(n1)-n1nccn1
Show InChI InChI=1S/C21H21N7O2S/c1-14-3-4-16(31-19-11-15(12-22)7-8-23-19)13-27(14)21(29)17-5-6-18(30-2)26-20(17)28-24-9-10-25-28/h5-11,14,16H,3-4,13H2,1-2H3/t14-,16-/m1/s1
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n/an/a 149n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316473
PNG
(2-{[(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)Sc1ccccn1
Show InChI InChI=1S/C20H21N5OS/c1-15-9-10-16(27-19-8-4-5-11-21-19)14-24(15)20(26)17-6-2-3-7-18(17)25-22-12-13-23-25/h2-8,11-13,15-16H,9-10,14H2,1H3/t15-,16-/m1/s1
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n/an/a 179n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316491
PNG
(2-{[(3R,6R)-1-{[5-chloro-2-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(Cl)ccc1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H19ClN6OS/c1-14-2-4-17(30-20-10-15(12-23)6-7-24-20)13-27(14)21(29)18-11-16(22)3-5-19(18)28-25-8-9-26-28/h3,5-11,14,17H,2,4,13H2,1H3/t14-,17-/m1/s1
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n/an/a 214n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316489
PNG
(2-{[(3R,6R)-1-{[4-methoxy-2-(2H-1,2,3- triazol-2-y...)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Sc2cc(ccn2)C#N)c(c1)-n1nccn1
Show InChI InChI=1S/C22H22N6O2S/c1-15-3-5-18(31-21-11-16(13-23)7-8-24-21)14-27(15)22(29)19-6-4-17(30-2)12-20(19)28-25-9-10-26-28/h4,6-12,15,18H,3,5,14H2,1-2H3/t15-,18-/m1/s1
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n/an/a 224n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316494
PNG
(2-{[(3R,6R)-1-(biphenyl-2-ylcarbonyl)-6- methylpip...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1ccccc1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C25H23N3OS/c1-18-11-12-21(30-24-15-19(16-26)13-14-27-24)17-28(18)25(29)23-10-6-5-9-22(23)20-7-3-2-4-8-20/h2-10,13-15,18,21H,11-12,17H2,1H3/t18-,21-/m1/s1
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n/an/a 279n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316479
PNG
(US9617246, 13 | methyl 2-{[(3R,6R)-6-methyl-1- {[2...)
Show SMILES COC(=O)c1ccnc(S[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c1
Show InChI InChI=1S/C22H23N5O3S/c1-15-7-8-17(31-20-13-16(9-10-23-20)22(29)30-2)14-26(15)21(28)18-5-3-4-6-19(18)27-24-11-12-25-27/h3-6,9-13,15,17H,7-8,14H2,1-2H3/t15-,17-/m1/s1
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n/an/a 297n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316474
PNG
(2-{[(3R,6R)-6-methyl-1-{[2-(2H- 1,2,3-triazol-2- y...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Sc1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C21H20F3N5OS/c1-14-6-8-16(31-19-9-7-15(12-25-19)21(22,23)24)13-28(14)20(30)17-4-2-3-5-18(17)29-26-10-11-27-29/h2-5,7,9-12,14,16H,6,8,13H2,1H3/t14-,16-/m1/s1
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n/an/a 322n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316477
PNG
(4-methyl-2-{[(3R,6R)-6-methyl-1- {[2-(2H-1,2,3-tri...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Sc1cc(C)ccn1
Show InChI InChI=1S/C21H23N5OS/c1-15-9-10-22-20(13-15)28-17-8-7-16(2)25(14-17)21(27)18-5-3-4-6-19(18)26-23-11-12-24-26/h3-6,9-13,16-17H,7-8,14H2,1-2H3/t16-,17-/m1/s1
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n/an/a 440n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316490
PNG
(2-{[(3R,6R)-1-{[5-bromo-2-(2H-1,2,3- triazol-2-yl)...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(Br)ccc1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H19BrN6OS/c1-14-2-4-17(30-20-10-15(12-23)6-7-24-20)13-27(14)21(29)18-11-16(22)3-5-19(18)28-25-8-9-26-28/h3,5-11,14,17H,2,4,13H2,1H3/t14-,17-/m1/s1
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n/an/a 489n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316474
PNG
(2-{[(3R,6R)-6-methyl-1-{[2-(2H- 1,2,3-triazol-2- y...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Sc1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C21H20F3N5OS/c1-14-6-8-16(31-19-9-7-15(12-25-19)21(22,23)24)13-28(14)20(30)17-4-2-3-5-18(17)29-26-10-11-27-29/h2-5,7,9-12,14,16H,6,8,13H2,1H3/t14-,16-/m1/s1
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n/an/a 596n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316471
PNG
(US9617246, 3 | US9617246, 48 | methyl 2-{[(3R,6R)-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Sc1ncccc1C(O)=O
Show InChI InChI=1S/C21H21N5O3S/c1-14-8-9-15(30-19-17(21(28)29)6-4-10-22-19)13-25(14)20(27)16-5-2-3-7-18(16)26-23-11-12-24-26/h2-7,10-12,14-15H,8-9,13H2,1H3,(H,28,29)/t14-,15-/m1/s1
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n/an/a 626n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316476
PNG
(4-methyl-2-{[(3R,6R)-6-methyl-1- {[2-(2H-1,2,3-tri...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Sc1nccc(C)c1C#N
Show InChI InChI=1S/C22H22N6OS/c1-15-9-10-24-21(19(15)13-23)30-17-8-7-16(2)27(14-17)22(29)18-5-3-4-6-20(18)28-25-11-12-26-28/h3-6,9-12,16-17H,7-8,14H2,1-2H3/t16-,17-/m1/s1
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n/an/a 634n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316484
PNG
(2-{[(3R,6R)-6-methyl-1-{[3-methyl-2- (2H-1,2,3-tri...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cccc(C)c1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C22H22N6OS/c1-15-4-3-5-19(21(15)28-25-10-11-26-28)22(29)27-14-18(7-6-16(27)2)30-20-12-17(13-23)8-9-24-20/h3-5,8-12,16,18H,6-7,14H2,1-2H3/t16-,18-/m1/s1
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n/an/a 803n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM316509
PNG
(2-({(3R,6R)-1-[(6-methoxy-2- pyrimidin-2-ylpyridin...)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Sc2cc(ccn2)C#N)c(n1)-c1ncccn1
Show InChI InChI=1S/C23H22N6O2S/c1-15-4-5-17(32-20-12-16(13-24)8-11-25-20)14-29(15)23(30)18-6-7-19(31-2)28-21(18)22-26-9-3-10-27-22/h3,6-12,15,17H,4-5,14H2,1-2H3/t15-,17-/m1/s1
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n/an/a 864n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316486
PNG
(2-{[(3R,6R)-1-{[4-chloro-2-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(Cl)cc1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H19ClN6OS/c1-14-2-4-17(30-20-10-15(12-23)6-7-24-20)13-27(14)21(29)18-5-3-16(22)11-19(18)28-25-8-9-26-28/h3,5-11,14,17H,2,4,13H2,1H3/t14-,17-/m1/s1
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n/an/a 1.03E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316475
PNG
(2-{[(3R,6R)-6-methyl-1-{[2-(2H- 1,2,3-triazol-2- y...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H20N6OS/c1-15-6-7-17(29-20-12-16(13-22)8-9-23-20)14-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27/h2-5,8-12,15,17H,6-7,14H2,1H3/t15-,17-/m1/s1
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n/an/a 1.41E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316488
PNG
(2-{[(3R,6R)-6-methyl-1-{[4-methyl-2- (2H-1,2,3-tri...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(C)cc1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C22H22N6OS/c1-15-3-6-19(20(11-15)28-25-9-10-26-28)22(29)27-14-18(5-4-16(27)2)30-21-12-17(13-23)7-8-24-21/h3,6-12,16,18H,4-5,14H2,1-2H3/t16-,18-/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316470
PNG
(2-methyl-6-{[(3R,6R)-6-methyl- 1-{[2-(2H-1,2,3-tri...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Sc1cc(cc(C)n1)C#N
Show InChI InChI=1S/C22H22N6OS/c1-15-11-17(13-23)12-21(26-15)30-18-8-7-16(2)27(14-18)22(29)19-5-3-4-6-20(19)28-24-9-10-25-28/h3-6,9-12,16,18H,7-8,14H2,1-2H3/t16-,18-/m1/s1
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n/an/a 1.54E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316507
PNG
(2-({(3R,6R)-6-methyl-1-[(2- pyrimidin-2- ylphenyl)...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1ncccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C23H21N5OS/c1-16-7-8-18(30-21-13-17(14-24)9-12-25-21)15-28(16)23(29)20-6-3-2-5-19(20)22-26-10-4-11-27-22/h2-6,9-13,16,18H,7-8,15H2,1H3/t16-,18-/m1/s1
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n/an/a 1.58E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316473
PNG
(2-{[(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)Sc1ccccn1
Show InChI InChI=1S/C20H21N5OS/c1-15-9-10-16(27-19-8-4-5-11-21-19)14-24(15)20(26)17-6-2-3-7-18(17)25-22-12-13-23-25/h2-8,11-13,15-16H,9-10,14H2,1H3/t15-,16-/m1/s1
PDB

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n/an/a 1.63E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316506
PNG
(2-({(3R,6R)-6-Methyl-1-[(2-pyrimidin-2-ylthiophen-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccsc1-c1ncccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H19N5OS2/c1-14-3-4-16(29-18-11-15(12-22)5-9-23-18)13-26(14)21(27)17-6-10-28-19(17)20-24-7-2-8-25-20/h2,5-11,14,16H,3-4,13H2,1H3/t14-,16-/m1/s1
PDB

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n/an/a 2.24E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316482
PNG
(2-{[(3R,6R)-1-{[2-fluoro-6-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1c(F)cccc1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H19FN6OS/c1-14-5-6-16(30-19-11-15(12-23)7-8-24-19)13-27(14)21(29)20-17(22)3-2-4-18(20)28-25-9-10-26-28/h2-4,7-11,14,16H,5-6,13H2,1H3/t14-,16-/m1/s1
PDB

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n/an/a 2.35E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316485
PNG
(2-{[(3R,6R)-1-{[3-fluoro-2-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cccc(F)c1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H19FN6OS/c1-14-5-6-16(30-19-11-15(12-23)7-8-24-19)13-27(14)21(29)17-3-2-4-18(22)20(17)28-25-9-10-26-28/h2-4,7-11,14,16H,5-6,13H2,1H3/t14-,16-/m1/s1
PDB

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n/an/a 2.55E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316487
PNG
(2-{[(3R,6R)-1-{[4-fluoro-2-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(F)cc1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H19FN6OS/c1-14-2-4-17(30-20-10-15(12-23)6-7-24-20)13-27(14)21(29)18-5-3-16(22)11-19(18)28-25-8-9-26-28/h3,5-11,14,17H,2,4,13H2,1H3/t14-,17-/m1/s1
PDB

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n/an/a 2.72E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316497
PNG
(2-{[(3R,6R)-6-methyl-1-{[2-(1-methyl- 1H-pyrazol-4...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1cnn(C)c1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C23H23N5OS/c1-16-7-8-19(30-22-11-17(12-24)9-10-25-22)15-28(16)23(29)21-6-4-3-5-20(21)18-13-26-27(2)14-18/h3-6,9-11,13-14,16,19H,7-8,15H2,1-2H3/t16-,19-/m1/s1
PDB

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n/an/a 3.19E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316508
PNG
(2-({(3R,6R)-6-methyl-1-[(3- pyrimidin-2-ylthiophen...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1sccc1-c1ncccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H19N5OS2/c1-14-3-4-16(29-18-11-15(12-22)5-9-23-18)13-26(14)21(27)19-17(6-10-28-19)20-24-7-2-8-25-20/h2,5-11,14,16H,3-4,13H2,1H3/t14-,16-/m1/s1
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n/an/a 3.56E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316510
PNG
(2-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-yl)...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccsc1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C19H18N6OS2/c1-13-2-3-15(28-17-10-14(11-20)4-6-21-17)12-24(13)18(26)16-5-9-27-19(16)25-22-7-8-23-25/h4-10,13,15H,2-3,12H2,1H3/t13-,15-/m1/s1
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n/an/a 3.92E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316496
PNG
(2-({(3R,6R)-1-[(2- cyclopropylphenyl)carbonyl]-6- ...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C1CC1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C22H23N3OS/c1-15-6-9-18(27-21-12-16(13-23)10-11-24-21)14-25(15)22(26)20-5-3-2-4-19(20)17-7-8-17/h2-5,10-12,15,17-18H,6-9,14H2,1H3/t15-,18-/m1/s1
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n/an/a 4.07E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316491
PNG
(2-{[(3R,6R)-1-{[5-chloro-2-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(Cl)ccc1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H19ClN6OS/c1-14-2-4-17(30-20-10-15(12-23)6-7-24-20)13-27(14)21(29)18-11-16(22)3-5-19(18)28-25-8-9-26-28/h3,5-11,14,17H,2,4,13H2,1H3/t14-,17-/m1/s1
PDB

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n/an/a 4.86E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316483
PNG
(2-{[(3R,6R)-1-{[2-methoxy-6-(2H-1,2,3- triazol-2-y...)
Show SMILES COc1cccc(c1C(=O)N1C[C@@H](CC[C@H]1C)Sc1cc(ccn1)C#N)-n1nccn1
Show InChI InChI=1S/C22H22N6O2S/c1-15-6-7-17(31-20-12-16(13-23)8-9-24-20)14-27(15)22(29)21-18(28-25-10-11-26-28)4-3-5-19(21)30-2/h3-5,8-12,15,17H,6-7,14H2,1-2H3/t15-,17-/m1/s1
PDB

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n/an/a 5.88E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316479
PNG
(US9617246, 13 | methyl 2-{[(3R,6R)-6-methyl-1- {[2...)
Show SMILES COC(=O)c1ccnc(S[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c1
Show InChI InChI=1S/C22H23N5O3S/c1-15-7-8-17(31-20-13-16(9-10-23-20)22(29)30-2)14-26(15)21(28)18-5-3-4-6-19(18)27-24-11-12-25-27/h3-6,9-13,15,17H,7-8,14H2,1-2H3/t15-,17-/m1/s1
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n/an/a 6.31E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316471
PNG
(US9617246, 3 | US9617246, 48 | methyl 2-{[(3R,6R)-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Sc1ncccc1C(O)=O
Show InChI InChI=1S/C21H21N5O3S/c1-14-8-9-15(30-19-17(21(28)29)6-4-10-22-19)13-25(14)20(27)16-5-2-3-7-18(16)26-23-11-12-24-26/h2-7,10-12,14-15H,8-9,13H2,1H3,(H,28,29)/t14-,15-/m1/s1
PDB

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n/an/a 6.54E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316499
PNG
(2-{[(3R,6R)-6-methyl-1-{[2-(1- methylethoxy)phenyl...)
Show SMILES CC(C)Oc1ccccc1C(=O)N1C[C@@H](CC[C@H]1C)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C22H25N3O2S/c1-15(2)27-20-7-5-4-6-19(20)22(26)25-14-18(9-8-16(25)3)28-21-12-17(13-23)10-11-24-21/h4-7,10-12,15-16,18H,8-9,14H2,1-3H3/t16-,18-/m1/s1
PDB

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n/an/a 6.84E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316489
PNG
(2-{[(3R,6R)-1-{[4-methoxy-2-(2H-1,2,3- triazol-2-y...)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Sc2cc(ccn2)C#N)c(c1)-n1nccn1
Show InChI InChI=1S/C22H22N6O2S/c1-15-3-5-18(31-21-11-16(13-23)7-8-24-21)14-27(15)22(29)19-6-4-17(30-2)12-20(19)28-25-9-10-26-28/h4,6-12,15,18H,3,5,14H2,1-2H3/t15-,18-/m1/s1
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n/an/a 7.82E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316500
PNG
(2-{[(3R,6R)-6-methyl-1-{[2- (methylsulfanyl)phenyl...)
Show SMILES CSc1ccccc1C(=O)N1C[C@@H](CC[C@H]1C)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C20H21N3OS2/c1-14-7-8-16(26-19-11-15(12-21)9-10-22-19)13-23(14)20(24)17-5-3-4-6-18(17)25-2/h3-6,9-11,14,16H,7-8,13H2,1-2H3/t14-,16-/m1/s1
PDB

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n/an/a 8.72E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316480
PNG
(2-{[(3R,6R)-1-{[6-Methoxy-2-(2H-1,2,3-triazol-2-yl...)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Sc2cc(ccn2)C#N)c(n1)-n1nccn1
Show InChI InChI=1S/C21H21N7O2S/c1-14-3-4-16(31-19-11-15(12-22)7-8-23-19)13-27(14)21(29)17-5-6-18(30-2)26-20(17)28-24-9-10-25-28/h5-11,14,16H,3-4,13H2,1-2H3/t14-,16-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316495
PNG
(2-({(3R,6R)-6-methyl-1-[(2- phenoxyphenyl)carbonyl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1Oc1ccccc1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C25H23N3O2S/c1-18-11-12-21(31-24-15-19(16-26)13-14-27-24)17-28(18)25(29)22-9-5-6-10-23(22)30-20-7-3-2-4-8-20/h2-10,13-15,18,21H,11-12,17H2,1H3/t18-,21-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316505
PNG
(2-({(3R,6R)-6-methyl-1-[(2-pyrrolidin-1- ylphenyl)...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1N1CCCC1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C23H26N4OS/c1-17-8-9-19(29-22-14-18(15-24)10-11-25-22)16-27(17)23(28)20-6-2-3-7-21(20)26-12-4-5-13-26/h2-3,6-7,10-11,14,17,19H,4-5,8-9,12-13,16H2,1H3/t17-,19-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316509
PNG
(2-({(3R,6R)-1-[(6-methoxy-2- pyrimidin-2-ylpyridin...)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Sc2cc(ccn2)C#N)c(n1)-c1ncccn1
Show InChI InChI=1S/C23H22N6O2S/c1-15-4-5-17(32-20-12-16(13-24)8-11-25-20)14-29(15)23(30)18-6-7-19(31-2)28-21(18)22-26-9-3-10-27-22/h3,6-12,15,17H,4-5,14H2,1-2H3/t15-,17-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316504
PNG
(2-{[(3R,6R)-6-methyl-1-{[2-(tetrahydro- 2H-pyran-2...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C1CCCCO1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C24H27N3O2S/c1-17-9-10-19(30-23-14-18(15-25)11-12-26-23)16-27(17)24(28)21-7-3-2-6-20(21)22-8-4-5-13-29-22/h2-3,6-7,11-12,14,17,19,22H,4-5,8-10,13,16H2,1H3/t17-,19-,22?/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM316498
PNG
(2-({(3R,6R)-6-methyl-1-[(2- phenylpyridin-3-yl)car...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cccnc1-c1ccccc1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C24H22N4OS/c1-17-9-10-20(30-22-14-18(15-25)11-13-26-22)16-28(17)24(29)21-8-5-12-27-23(21)19-6-3-2-4-7-19/h2-8,11-14,17,20H,9-10,16H2,1H3/t17-,20-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent




US Patent US9617246 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%