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Patent code US9938276

Compile Data Set for Download or QSAR
Found 164 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))
BDBM387165
PNG
(US9938276, G1)
Show SMILES OC[C@H]1C[C@H]2CCN([C@H]2CN1C(=O)c1ccccc1-c1cc(ccn1)C#N)c1cc(ccn1)C#N
Show InChI InChI=1S/C27H24N6O2/c28-14-18-5-8-30-24(11-18)22-3-1-2-4-23(22)27(35)33-16-25-20(13-21(33)17-34)7-10-32(25)26-12-19(15-29)6-9-31-26/h1-6,8-9,11-12,20-21,25,34H,7,10,13,16-17H2/t20-,21-,25+/m1/s1
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n/an/a 8.20n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387168
PNG
(US9938276, H1)
Show SMILES C[C@H]1C[C@H]2CCN([C@H]2CN1C(=O)c1ccccc1-n1nccn1)c1cc(ccn1)C#N
Show InChI InChI=1S/C23H23N7O/c1-16-12-18-7-11-28(22-13-17(14-24)6-8-25-22)21(18)15-29(16)23(31)19-4-2-3-5-20(19)30-26-9-10-27-30/h2-6,8-10,13,16,18,21H,7,11-12,15H2,1H3/t16-,18+,21-/m0/s1
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n/an/a 18.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387155
PNG
(2-{(3aR, 7aR)-6-[(2- cyclobutylphenyl)carbonyl]oct...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1ccccc1C1CCC1
Show InChI InChI=1S/C24H26N4O/c25-15-17-8-11-26-23(14-17)28-13-10-19-9-12-27(16-22(19)28)24(29)21-7-2-1-6-20(21)18-4-3-5-18/h1-2,6-8,11,14,18-19,22H,3-5,9-10,12-13,16H2/t19-,22-/m0/s1
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n/an/a 31.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387139
PNG
(2-((3aS, 7aS)-6-(2-(1H-pyrazol-1- yl)nicotinoyl)oc...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1cccnc1-n1cccn1
Show InChI InChI=1S/C22H21N7O/c23-14-16-4-9-24-20(13-16)28-12-6-17-5-11-27(15-19(17)28)22(30)18-3-1-7-25-21(18)29-10-2-8-26-29/h1-4,7-10,13,17,19H,5-6,11-12,15H2/t17-,19-/m0/s1
PDB

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n/an/a 37n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387048
PNG
(US9938276, A1)
Show SMILES O=C(N1CC[C@@H]2CCN([C@@H]2C1)c1cc(ccn1)C#N)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H21N7O/c23-14-16-5-8-24-21(13-16)28-12-7-17-6-11-27(15-20(17)28)22(30)18-3-1-2-4-19(18)29-25-9-10-26-29/h1-5,8-10,13,17,20H,6-7,11-12,15H2/t17-,20-/m1/s1
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n/an/a 40.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387114
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)- 1-(i...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1nccc2ccccc12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C25H24N6O/c32-25(21-7-3-4-8-22(21)31-27-13-14-28-31)29-15-10-19-11-16-30(23(19)17-29)24-20-6-2-1-5-18(20)9-12-26-24/h1-9,12-14,19,23H,10-11,15-17H2/t19-,23-/m0/s1
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n/an/a 40.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387162
PNG
(2-[(3aR, 7aR)-6-{[2-(2,2- difluorocyclopropyl)phen...)
Show SMILES FC1(F)CC1c1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C23H22F2N4O/c24-23(25)12-19(23)17-3-1-2-4-18(17)22(30)28-9-6-16-7-10-29(20(16)14-28)21-11-15(13-26)5-8-27-21/h1-5,8,11,16,19-20H,6-7,9-10,12,14H2/t16-,19?,20-/m0/s1
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n/an/a 43.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387143
PNG
(2-((3aR, 7aR)-6-(2-(2,2,2- trifluoroethyl)benzoyl)...)
Show SMILES FC(F)(F)Cc1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C22H21F3N4O/c23-22(24,25)12-17-3-1-2-4-18(17)21(30)28-9-6-16-7-10-29(19(16)14-28)20-11-15(13-26)5-8-27-20/h1-5,8,11,16,19H,6-7,9-10,12,14H2/t16-,19-/m0/s1
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n/an/a 48.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387132
PNG
(2-{3-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2- yl)phe...)
Show SMILES CC(C)(O)c1cccc(c1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C25H29N5O2/c1-25(2,32)19-6-5-7-20(16-19)29-15-11-18-10-14-28(17-23(18)29)24(31)21-8-3-4-9-22(21)30-26-12-13-27-30/h3-9,12-13,16,18,23,32H,10-11,14-15,17H2,1-2H3/t18-,23-/m0/s1
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n/an/a 48.6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387142
PNG
(2-((3aR, 7aR)-6-(2- propylbenzoyl)octahydro-1H-pyr...)
Show SMILES CCCc1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C23H26N4O/c1-2-5-18-6-3-4-7-20(18)23(28)26-12-9-19-10-13-27(21(19)16-26)22-14-17(15-24)8-11-25-22/h3-4,6-8,11,14,19,21H,2,5,9-10,12-13,16H2,1H3/t19-,21-/m0/s1
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n/an/a 59.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387144
PNG
(2-((3aR, 7aR)-6-(4-fluoro-2(2H-1,2,3- triazol-2-yl...)
Show SMILES Fc1ccc(c(c1)C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)-n1nccn1
Show InChI InChI=1S/C22H20FN7O/c23-17-1-2-19(30-26-7-8-27-30)18(12-17)22(31)28-9-4-16-5-10-29(20(16)14-28)21-11-15(13-24)3-6-25-21/h1-3,6-8,11-12,16,20H,4-5,9-10,14H2/t16-,20-/m0/s1
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n/an/a 62.7n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387106
PNG
((3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2- yl)phenyl]ca...)
Show SMILES Clc1c(ccnc1N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1)C#N
Show InChI InChI=1S/C22H20ClN7O/c23-20-16(13-24)5-8-25-21(20)29-12-7-15-6-11-28(14-19(15)29)22(31)17-3-1-2-4-18(17)30-26-9-10-27-30/h1-5,8-10,15,19H,6-7,11-12,14H2/t15-,19-/m0/s1
PDB

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n/an/a 66.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387103
PNG
(4-(dimethylamino)-2-[(3aR, 7aR)-6-{[2-(2H- 1,2,3-t...)
Show SMILES CCN1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C18H23N5O/c1-2-21-11-7-14-8-12-22(13-17(14)21)18(24)15-5-3-4-6-16(15)23-19-9-10-20-23/h3-6,9-10,14,17H,2,7-8,11-13H2,1H3/t14-,17+/m1/s1
PDB

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n/an/a 69.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387158
PNG
(2-{(3aR, 7aR)-6-[(3-phenylpyridin-2- yl)carbonyl]o...)
Show SMILES Cc1ncccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C20H21N5O/c1-14-17(3-2-7-22-14)20(26)24-9-5-16-6-10-25(18(16)13-24)19-11-15(12-21)4-8-23-19/h2-4,7-8,11,16,18H,5-6,9-10,13H2,1H3/t16-,18-/m0/s1
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n/an/a 76.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387137
PNG
(2-((3aS, 7aS)-6-(2- (trifluoromethoxy)benzoyl)octa...)
Show SMILES FC(F)(F)Oc1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C21H19F3N4O2/c22-21(23,24)30-18-4-2-1-3-16(18)20(29)27-9-6-15-7-10-28(17(15)13-27)19-11-14(12-25)5-8-26-19/h1-5,8,11,15,17H,6-7,9-10,13H2/t15-,17-/m0/s1
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n/an/a 79.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387152
PNG
(2-{(3aR, 7aR)-6-[(2- cyclopropylphenyl)carbonyl]oc...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1ccccc1C1CC1
Show InChI InChI=1S/C23H24N4O/c24-14-16-7-10-25-22(13-16)27-12-9-18-8-11-26(15-21(18)27)23(28)20-4-2-1-3-19(20)17-5-6-17/h1-4,7,10,13,17-18,21H,5-6,8-9,11-12,15H2/t18-,21-/m0/s1
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n/an/a 81.6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387101
PNG
(2-(cis-6-(2-(2H-1,2,3-triazol-2- yl)benzoyl)ocathy...)
Show SMILES Clc1cc(C#N)c(cn1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H20ClN7O/c23-21-11-16(12-24)19(13-25-21)29-10-6-15-5-9-28(14-20(15)29)22(31)17-3-1-2-4-18(17)30-26-7-8-27-30/h1-4,7-8,11,13,15,20H,5-6,9-10,14H2/t15-,20-/m0/s1
PDB

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n/an/a 84.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387145
PNG
(2-((3aR, 7aR)-6-(2- phenylnicotinoyl)octahydro-1H-...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1cccnc1-c1ccccc1
Show InChI InChI=1S/C25H23N5O/c26-16-18-8-12-27-23(15-18)30-14-10-19-9-13-29(17-22(19)30)25(31)21-7-4-11-28-24(21)20-5-2-1-3-6-20/h1-8,11-12,15,19,22H,9-10,13-14,17H2/t19-,22-/m0/s1
PDB

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n/an/a 93.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387105
PNG
(3-chloro-2-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol- 2-...)
Show SMILES CN(C)c1cc(C)nc(n1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H28N8O/c1-16-14-21(28(2)3)27-23(26-16)30-13-9-17-8-12-29(15-20(17)30)22(32)18-6-4-5-7-19(18)31-24-10-11-25-31/h4-7,10-11,14,17,20H,8-9,12-13,15H2,1-3H3/t17-,20-/m0/s1
PDB

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n/an/a 95.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387156
PNG
(2-{(3aR, 7aR)-6-[(2-pyrrolidin-1- ylphenyl)carbony...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1ccccc1N1CCCC1
Show InChI InChI=1S/C24H27N5O/c25-16-18-7-10-26-23(15-18)29-14-9-19-8-13-28(17-22(19)29)24(30)20-5-1-2-6-21(20)27-11-3-4-12-27/h1-2,5-7,10,15,19,22H,3-4,8-9,11-14,17H2/t19-,22-/m0/s1
PDB

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n/an/a 98.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387163
PNG
(2-{(3aR, 7aR)-6-[(2-pyrimidin-2- ylphenyl)carbonyl...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C26H24N4O/c27-17-19-10-13-28-25(16-19)30-15-12-21-11-14-29(18-24(21)30)26(31)23-9-5-4-8-22(23)20-6-2-1-3-7-20/h1-10,13,16,21,24H,11-12,14-15,18H2/t21-,24-/m0/s1
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n/an/a 99.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387141
PNG
(US9938276, E1)
Show SMILES CCOc1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C22H24N4O2/c1-2-28-20-6-4-3-5-18(20)22(27)25-11-8-17-9-12-26(19(17)15-25)21-13-16(14-23)7-10-24-21/h3-7,10,13,17,19H,2,8-9,11-12,15H2,1H3/t17-,19-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387136
PNG
(2-((3aS, 7aS)-6-(2-(2H-tetrazol-2- yl)benzoyl)octa...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1ccccc1-n1ncnn1
Show InChI InChI=1S/C21H20N8O/c22-12-15-5-8-23-20(11-15)28-10-7-16-6-9-27(13-19(16)28)21(30)17-3-1-2-4-18(17)29-25-14-24-26-29/h1-5,8,11,14,16,19H,6-7,9-10,13H2/t16-,19-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387140
PNG
(2-((3aS, 7aS)-6-(3-(1H-pyrazol-1- yl)pyrazine-2-ca...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1nccnc1-n1cccn1
Show InChI InChI=1S/C21H20N8O/c22-13-15-2-6-23-18(12-15)28-11-4-16-3-10-27(14-17(16)28)21(30)19-20(25-8-7-24-19)29-9-1-5-26-29/h1-2,5-9,12,16-17H,3-4,10-11,14H2/t16-,17-/m0/s1
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n/an/a 117n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387147
PNG
(2-[(3aR, 7aR)-6-{[2-(2,2,2- trifluoroethoxy)pyridi...)
Show SMILES FC(F)(F)COc1ncccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C21H20F3N5O2/c22-21(23,24)13-31-19-16(2-1-6-27-19)20(30)28-8-4-15-5-9-29(17(15)12-28)18-10-14(11-25)3-7-26-18/h1-3,6-7,10,15,17H,4-5,8-9,12-13H2/t15-,17-/m0/s1
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n/an/a 122n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387133
PNG
(2-{2-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2- yl)phe...)
Show SMILES CC(C)(O)c1ccnc(c1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C24H28N6O2/c1-24(2,32)18-7-10-25-22(15-18)29-14-9-17-8-13-28(16-21(17)29)23(31)19-5-3-4-6-20(19)30-26-11-12-27-30/h3-7,10-12,15,17,21,32H,8-9,13-14,16H2,1-2H3/t17-,21-/m0/s1
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n/an/a 125n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387104
PNG
(6-chloro-N,N-dimethyl-2-[(3aR, 7aR)-6-{[2- (2H-1,2...)
Show SMILES CC(C)c1ccnc(N2CC[C@@H]3CCN(C[C@H]23)C(=O)c2ccccc2-n2nccn2)c1C#N
Show InChI InChI=1S/C25H27N7O/c1-17(2)19-7-10-27-24(21(19)15-26)31-14-9-18-8-13-30(16-23(18)31)25(33)20-5-3-4-6-22(20)32-28-11-12-29-32/h3-7,10-12,17-18,23H,8-9,13-14,16H2,1-2H3/t18-,23-/m0/s1
PDB

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n/an/a 130n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387150
PNG
(2-[(3aR, 7aR)-6-{[2-(2,2- difluoroethoxy)phenyl]ca...)
Show SMILES FC(F)COc1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C22H22F2N4O2/c23-20(24)14-30-19-4-2-1-3-17(19)22(29)27-9-6-16-7-10-28(18(16)13-27)21-11-15(12-25)5-8-26-21/h1-5,8,11,16,18,20H,6-7,9-10,13-14H2/t16-,18-/m0/s1
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n/an/a 139n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387135
PNG
(US9938276, D1)
Show SMILES FC(F)COc1ncccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C21H21F2N5O2/c22-18(23)13-30-20-16(2-1-6-26-20)21(29)27-8-4-15-5-9-28(17(15)12-27)19-10-14(11-24)3-7-25-19/h1-3,6-7,10,15,17-18H,4-5,8-9,12-13H2/t15-,17-/m0/s1
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n/an/a 147n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387088
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)-1- (4...)
Show SMILES Cc1cc(C)nc(n1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H25N7O/c1-15-13-16(2)26-22(25-15)28-12-8-17-7-11-27(14-20(17)28)21(30)18-5-3-4-6-19(18)29-23-9-10-24-29/h3-6,9-10,13,17,20H,7-8,11-12,14H2,1-2H3/t17-,20-/m0/s1
PDB

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n/an/a 163n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387166
PNG
(US9938276, G2)
Show SMILES CCOC(=O)[C@H]1C[C@H]2CCN([C@H]2CN1C(=O)c1ccccc1-n1nccn1)c1cc(ccn1)C#N
Show InChI InChI=1S/C25H25N7O3/c1-2-35-25(34)21-14-18-8-12-30(23-13-17(15-26)7-9-27-23)22(18)16-31(21)24(33)19-5-3-4-6-20(19)32-28-10-11-29-32/h3-7,9-11,13,18,21-22H,2,8,12,14,16H2,1H3/t18-,21-,22+/m1/s1
PDB

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n/an/a 198n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387129
PNG
(US9938276, C1)
Show SMILES CC(C)(O)c1csc(n1)-c1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)n1nccn1
Show InChI InChI=1S/C22H26N6O2S/c1-22(2,30)19-14-31-20(25-19)16-5-3-4-6-17(16)21(29)26-11-7-15-8-12-27(18(15)13-26)28-23-9-10-24-28/h3-6,9-10,14-15,18,30H,7-8,11-13H2,1-2H3/t15-,18-/m0/s1
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n/an/a 202n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387154
PNG
(2-[(3aR, 7aR)-6-{[2-(1H-pyrazol-1- yl)phenyl]carbo...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1ccccc1-n1cccn1
Show InChI InChI=1S/C23H22N6O/c24-15-17-6-10-25-22(14-17)28-13-8-18-7-12-27(16-21(18)28)23(30)19-4-1-2-5-20(19)29-11-3-9-26-29/h1-6,9-11,14,18,21H,7-8,12-13,16H2/t18-,21-/m0/s1
PDB

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n/an/a 256n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387149
PNG
(2-[(3aR, 7aR)-6-{[2-(2,2,2- trifluoroethoxy)phenyl...)
Show SMILES FC(F)(F)OCc1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C22H21F3N4O2/c23-22(24,25)31-14-17-3-1-2-4-18(17)21(30)28-9-6-16-7-10-29(19(16)13-28)20-11-15(12-26)5-8-27-20/h1-5,8,11,16,19H,6-7,9-10,13-14H2/t16-,19-/m0/s1
PDB

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n/an/a 319n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387138
PNG
(2-((3aS, 7aS)-6-(3-(pyridin-2- yl)pyrazine-2-carbo...)
Show SMILES Cc1nccnc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C19H20N6O/c1-13-18(23-7-6-21-13)19(26)24-8-3-15-4-9-25(16(15)12-24)17-10-14(11-20)2-5-22-17/h2,5-7,10,15-16H,3-4,8-9,12H2,1H3/t15-,16-/m0/s1
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n/an/a 328n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387130
PNG
((3aR, 7aR)-(2-(2H-1,2,3-triazol-2-yl)phenyl)-1- (4...)
Show SMILES CC(C)(O)c1coc(n1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H26N6O3/c1-22(2,30)19-14-31-21(25-19)27-12-8-15-7-11-26(13-18(15)27)20(29)16-5-3-4-6-17(16)28-23-9-10-24-28/h3-6,9-10,14-15,18,30H,7-8,11-13H2,1-2H3/t15-,18-/m0/s1
PDB

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n/an/a 342n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387148
PNG
(2-[(3aR, 7aR)-6-{[2-(2,2- difluoroethyl)phenyl]car...)
Show SMILES FC(F)Cc1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C22H22F2N4O/c23-20(24)12-17-3-1-2-4-18(17)22(29)27-9-6-16-7-10-28(19(16)14-27)21-11-15(13-25)5-8-26-21/h1-5,8,11,16,19-20H,6-7,9-10,12,14H2/t16-,19-/m0/s1
PDB

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n/an/a 512n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387164
PNG
(US9938276, F1)
Show SMILES NC(=O)c1ccc(nc1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H23N7O2/c23-21(30)16-5-6-20(24-13-16)28-12-8-15-7-11-27(14-19(15)28)22(31)17-3-1-2-4-18(17)29-25-9-10-26-29/h1-6,9-10,13,15,19H,7-8,11-12,14H2,(H2,23,30)/t15-,19-/m0/s1
PDB

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n/an/a 562n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387121
PNG
(((3aR, 7aR)-1-(1,7-naphthyridin-8- yl)hexahydro-1H...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)C1=NC=CC2C=CC=CC12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C25H26N6O/c32-25(21-7-3-4-8-22(21)31-27-13-14-28-31)29-15-10-19-11-16-30(23(19)17-29)24-20-6-2-1-5-18(20)9-12-26-24/h1-9,12-14,18-20,23H,10-11,15-17H2/t18?,19-,20?,23-/m0/s1
PDB

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n/an/a 750n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387109
PNG
((3aR, 7aR)-(2-(2H-1,2,3-triazol-2- yl)phenyl)(1-(4...)
Show SMILES COCc1ccnc(c1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H26N6O2/c1-31-16-17-6-9-24-22(14-17)28-13-8-18-7-12-27(15-21(18)28)23(30)19-4-2-3-5-20(19)29-25-10-11-26-29/h2-6,9-11,14,18,21H,7-8,12-13,15-16H2,1H3/t18-,21-/m0/s1
PDB

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n/an/a 766n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387107
PNG
(US9938276, B1)
Show SMILES Oc1ccnc(c1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C21H22N6O2/c28-16-5-8-22-20(13-16)26-12-7-15-6-11-25(14-19(15)26)21(29)17-3-1-2-4-18(17)27-23-9-10-24-27/h1-5,8-10,13,15,19H,6-7,11-12,14H2,(H,22,28)/t15-,19-/m0/s1
PDB

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n/an/a 902n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387089
PNG
(2-((3aR, 7aR)-6-(2-(2H-1,2,3-triazol-2- yl)benzoyl...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1nccc(n1)C#N)c1ccccc1-n1nccn1
Show InChI InChI=1S/C21H20N8O/c22-13-16-5-8-23-21(26-16)28-12-7-15-6-11-27(14-19(15)28)20(30)17-3-1-2-4-18(17)29-24-9-10-25-29/h1-5,8-10,15,19H,6-7,11-12,14H2/t15-,19-/m0/s1
PDB

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n/an/a 943n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387126
PNG
((3aR, 7aR)-1-(5,6-dimethylpyrazin-2-yl)-6- {[2-(2H...)
Show SMILES Cc1ncc(nc1C)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H25N7O/c1-15-16(2)26-21(13-23-15)28-12-8-17-7-11-27(14-20(17)28)22(30)18-5-3-4-6-19(18)29-24-9-10-25-29/h3-6,9-10,13,17,20H,7-8,11-12,14H2,1-2H3/t17-,20-/m0/s1
PDB

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n/an/a 948n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387153
PNG
(2-{(3aR, 7aR)-6-[(2-cyclopropyl-6- methoxypyridin-...)
Show SMILES COc1ccc(C(=O)N2CC[C@H]3CCN([C@H]3C2)c2cc(ccn2)C#N)c(n1)C1CC1
Show InChI InChI=1S/C23H25N5O2/c1-30-21-5-4-18(22(26-21)17-2-3-17)23(29)27-10-7-16-8-11-28(19(16)14-27)20-12-15(13-24)6-9-25-20/h4-6,9,12,16-17,19H,2-3,7-8,10-11,14H2,1H3/t16-,19-/m0/s1
PDB

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n/an/a 980n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387124
PNG
(4-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2- yl)phenyl...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1nccc2C(=O)OCc12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H22N6O3/c30-22(17-3-1-2-4-19(17)29-25-9-10-26-29)27-11-6-15-7-12-28(20(15)13-27)21-18-14-32-23(31)16(18)5-8-24-21/h1-5,8-10,15,20H,6-7,11-14H2/t15-,20-/m0/s1
PDB

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n/an/a 1.01E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387108
PNG
((3aR, 7aR)-(2-(2H-1,2,3-triazol-2- yl)phenyl)(1-(4...)
Show SMILES CCc1ccnc(c1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H26N6O/c1-2-17-7-10-24-22(15-17)28-14-9-18-8-13-27(16-21(18)28)23(30)19-5-3-4-6-20(19)29-25-11-12-26-29/h3-7,10-12,15,18,21H,2,8-9,13-14,16H2,1H3/t18-,21-/m0/s1
PDB

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n/an/a 1.01E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387123
PNG
(2-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2- yl)phenyl...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1ccc2ccccc2n1)c1ccccc1-n1nccn1
Show InChI InChI=1S/C25H24N6O/c32-25(20-6-2-4-8-22(20)31-26-13-14-27-31)29-15-11-19-12-16-30(23(19)17-29)24-10-9-18-5-1-3-7-21(18)28-24/h1-10,13-14,19,23H,11-12,15-17H2/t19-,23-/m0/s1
PDB

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n/an/a 1.05E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387119
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)- 1-(i...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1nccn2cccc12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H23N7O/c31-23(18-4-1-2-5-19(18)30-25-9-10-26-30)28-13-7-17-8-14-29(21(17)16-28)22-20-6-3-12-27(20)15-11-24-22/h1-6,9-12,15,17,21H,7-8,13-14,16H2/t17-,21-/m0/s1
PDB

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n/an/a 1.07E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387146
PNG
(2-{(3aR, 7aR)-6-[(2-ethoxypyridin-3- yl)carbonyl]o...)
Show SMILES CCOc1ncccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C21H23N5O2/c1-2-28-20-17(4-3-8-24-20)21(27)25-10-6-16-7-11-26(18(16)14-25)19-12-15(13-22)5-9-23-19/h3-5,8-9,12,16,18H,2,6-7,10-11,14H2,1H3/t16-,18-/m0/s1
PDB

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n/an/a 1.15E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387117
PNG
(US9938276, B12 | methyl 2-((3aR, 7aS)-6-(2-(2H-1,2...)
Show SMILES COC(=O)c1nc(sc1C)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H24N6O3S/c1-14-19(21(30)31-2)25-22(32-14)27-12-8-15-7-11-26(13-18(15)27)20(29)16-5-3-4-6-17(16)28-23-9-10-24-28/h3-6,9-10,15,18H,7-8,11-13H2,1-2H3/t15-,18-/m0/s1
PDB

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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 utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387159
PNG
(2-[(3aR, 7aR)-6-{[2-(1- methylethoxy)pyridin-3- yl...)
Show SMILES CC(C)Oc1ncccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C22H25N5O2/c1-15(2)29-21-18(4-3-8-25-21)22(28)26-10-6-17-7-11-27(19(17)14-26)20-12-16(13-23)5-9-24-20/h3-5,8-9,12,15,17,19H,6-7,10-11,14H2,1-2H3/t17-,19-/m0/s1
PDB

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n/an/a 1.40E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387160
PNG
(2-[(3aR, 7aR)-6-{[3-(2H-1,2,3-triazol-2- yl)pyridi...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1cccnc1-n1nccn1
Show InChI InChI=1S/C21H20N8O/c22-13-15-3-7-23-19(12-15)28-11-5-16-4-10-27(14-18(16)28)21(30)17-2-1-6-24-20(17)29-25-8-9-26-29/h1-3,6-9,12,16,18H,4-5,10-11,14H2/t16-,18-/m0/s1
PDB

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n/an/a 1.50E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387161
PNG
(2-[(3aR, 7aR)-6-{[2- (difluoromethoxy)phenyl]carbo...)
Show SMILES FC(F)Oc1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C21H20F2N4O2/c22-21(23)29-18-4-2-1-3-16(18)20(28)26-9-6-15-7-10-27(17(15)13-26)19-11-14(12-24)5-8-25-19/h1-5,8,11,15,17,21H,6-7,9-10,13H2/t15-,17-/m0/s1
PDB

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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 utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387123
PNG
(2-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2- yl)phenyl...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1ccc2ccccc2n1)c1ccccc1-n1nccn1
Show InChI InChI=1S/C25H24N6O/c32-25(20-6-2-4-8-22(20)31-26-13-14-27-31)29-15-11-19-12-16-30(23(19)17-29)24-10-9-18-5-1-3-7-21(18)28-24/h1-10,13-14,19,23H,11-12,15-17H2/t19-,23-/m0/s1
PDB

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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 utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387114
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)- 1-(i...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1nccc2ccccc12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C25H24N6O/c32-25(21-7-3-4-8-22(21)31-27-13-14-28-31)29-15-10-19-11-16-30(23(19)17-29)24-20-6-2-1-5-18(20)9-12-26-24/h1-9,12-14,19,23H,10-11,15-17H2/t19-,23-/m0/s1
PDB

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n/an/a 1.66E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387111
PNG
(3-((3aR, 7aR)-6-(2-(2H-1,2,3-triazol-2- yl)benzoyl...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cccc(c1)C#C)c1ccccc1-n1nccn1
Show InChI InChI=1S/C24H23N5O/c1-2-18-6-5-7-20(16-18)28-15-11-19-10-14-27(17-23(19)28)24(30)21-8-3-4-9-22(21)29-25-12-13-26-29/h1,3-9,12-13,16,19,23H,10-11,14-15,17H2/t19-,23-/m0/s1
PDB

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n/an/a 1.73E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387134
PNG
(2-{2-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2- yl)phe...)
Show SMILES CC(C)(O)c1cnc(nc1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H27N7O2/c1-23(2,32)17-13-24-22(25-14-17)29-12-8-16-7-11-28(15-20(16)29)21(31)18-5-3-4-6-19(18)30-26-9-10-27-30/h3-6,9-10,13-14,16,20,32H,7-8,11-12,15H2,1-2H3/t16-,20-/m0/s1
PDB

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n/an/a 1.83E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387118
PNG
((3aR, 7aR)-6-(2-(2H-1,2,3-triazol-2- yl)benzoyl)-1...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1nccn2nccc12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H22N8O/c31-22(17-3-1-2-4-18(17)30-25-9-10-26-30)27-12-6-16-7-13-28(20(16)15-27)21-19-5-8-24-29(19)14-11-23-21/h1-5,8-11,14,16,20H,6-7,12-13,15H2/t16-,20-/m0/s1
PDB

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n/an/a 2.02E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387167
PNG
(US9938276, G4)
Show SMILES OC[C@@H]1C[C@H]2CCN([C@H]2CN1C(=O)c1ccccc1-n1nccn1)c1cc(ccn1)C#N
Show InChI InChI=1S/C23H23N7O2/c24-13-16-5-7-25-22(11-16)28-10-6-17-12-18(15-31)29(14-21(17)28)23(32)19-3-1-2-4-20(19)30-26-8-9-27-30/h1-5,7-9,11,17-18,21,31H,6,10,12,14-15H2/t17-,18+,21+/m1/s1
PDB

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n/an/a 2.08E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387125
PNG
((3aR, 7aR)-1-(6-methylpyrazin-2-yl)-6-{[2- (2H-1,2...)
Show SMILES Cc1cnc(cn1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C21H23N7O/c1-15-12-23-20(13-22-15)27-11-7-16-6-10-26(14-19(16)27)21(29)17-4-2-3-5-18(17)28-24-8-9-25-28/h2-5,8-9,12-13,16,19H,6-7,10-11,14H2,1H3/t16-,19-/m0/s1
PDB

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n/an/a 2.08E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387091
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)-1- (4...)
Show SMILES COc1cc(OC)nc(n1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H25N7O3/c1-31-19-13-20(32-2)26-22(25-19)28-12-8-15-7-11-27(14-18(15)28)21(30)16-5-3-4-6-17(16)29-23-9-10-24-29/h3-6,9-10,13,15,18H,7-8,11-12,14H2,1-2H3/t15-,18-/m0/s1
PDB

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n/an/a 2.11E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387151
PNG
(2-[(3aR, 7aR)-6-{[2-(2,2,2- trifluoroethyl)pyridin...)
Show SMILES FC(F)(F)Cc1ncccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C21H20F3N5O/c22-21(23,24)11-17-16(2-1-6-26-17)20(30)28-8-4-15-5-9-29(18(15)13-28)19-10-14(12-25)3-7-27-19/h1-3,6-7,10,15,18H,4-5,8-9,11,13H2/t15-,18-/m0/s1
PDB

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n/an/a 2.11E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387168
PNG
(US9938276, H1)
Show SMILES C[C@H]1C[C@H]2CCN([C@H]2CN1C(=O)c1ccccc1-n1nccn1)c1cc(ccn1)C#N
Show InChI InChI=1S/C23H23N7O/c1-16-12-18-7-11-28(22-13-17(14-24)6-8-25-22)21(18)15-29(16)23(31)19-4-2-3-5-20(19)30-26-9-10-27-30/h2-6,8-10,13,16,18,21H,7,11-12,15H2,1H3/t16-,18+,21-/m0/s1
PDB

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n/an/a 2.37E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387113
PNG
(5-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2- yl)phenyl...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1nccc2ncccc12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C24H23N7O/c32-24(19-4-1-2-6-21(19)31-27-12-13-28-31)29-14-8-17-9-15-30(22(17)16-29)23-18-5-3-10-25-20(18)7-11-26-23/h1-7,10-13,17,22H,8-9,14-16H2/t17-,22-/m0/s1
PDB

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n/an/a 2.52E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387095
PNG
((3aR, 7aR)-(6-(6-(2-(2H-1,2,3-triazol-2- yl)benzoy...)
Show SMILES OC(=O)c1ccnc(c1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H22N6O3/c29-21(17-3-1-2-4-18(17)28-24-9-10-25-28)26-11-6-15-7-12-27(19(15)14-26)20-13-16(22(30)31)5-8-23-20/h1-5,8-10,13,15,19H,6-7,11-12,14H2,(H,30,31)/t15-,19-/m0/s1
PDB

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n/an/a 2.64E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387165
PNG
(US9938276, G1)
Show SMILES OC[C@H]1C[C@H]2CCN([C@H]2CN1C(=O)c1ccccc1-c1cc(ccn1)C#N)c1cc(ccn1)C#N
Show InChI InChI=1S/C27H24N6O2/c28-14-18-5-8-30-24(11-18)22-3-1-2-4-23(22)27(35)33-16-25-20(13-21(33)17-34)7-10-32(25)26-12-19(15-29)6-9-31-26/h1-6,8-9,11-12,20-21,25,34H,7,10,13,16-17H2/t20-,21-,25+/m1/s1
PDB

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n/an/a 2.75E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387104
PNG
(6-chloro-N,N-dimethyl-2-[(3aR, 7aR)-6-{[2- (2H-1,2...)
Show SMILES CC(C)c1ccnc(N2CC[C@@H]3CCN(C[C@H]23)C(=O)c2ccccc2-n2nccn2)c1C#N
Show InChI InChI=1S/C25H27N7O/c1-17(2)19-7-10-27-24(21(19)15-26)31-14-9-18-8-13-30(16-23(18)31)25(33)20-5-3-4-6-22(20)32-28-11-12-29-32/h3-7,10-12,17-18,23H,8-9,13-14,16H2,1-2H3/t18-,23-/m0/s1
PDB

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n/an/a 3.24E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387131
PNG
(US9938276, C3)
Show SMILES CC(O)(c1cnc(cn1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1)C(F)(F)F
Show InChI InChI=1S/C23H24F3N7O2/c1-22(35,23(24,25)26)19-12-28-20(13-27-19)32-11-7-15-6-10-31(14-18(15)32)21(34)16-4-2-3-5-17(16)33-29-8-9-30-33/h2-5,8-9,12-13,15,18,35H,6-7,10-11,14H2,1H3/t15-,18-,22?/m0/s1
PDB

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n/an/a 3.34E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387115
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)- 1-(q...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1ccnc2ccccc12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C25H24N6O/c32-25(20-6-2-4-8-23(20)31-27-13-14-28-31)29-15-10-18-11-16-30(24(18)17-29)22-9-12-26-21-7-3-1-5-19(21)22/h1-9,12-14,18,24H,10-11,15-17H2/t18-,24-/m0/s1
PDB

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n/an/a 3.43E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387106
PNG
((3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2- yl)phenyl]ca...)
Show SMILES Clc1c(ccnc1N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1)C#N
Show InChI InChI=1S/C22H20ClN7O/c23-20-16(13-24)5-8-25-21(20)29-12-7-15-6-11-28(14-19(15)29)22(31)17-3-1-2-4-18(17)30-26-9-10-27-30/h1-5,8-10,15,19H,6-7,11-12,14H2/t15-,19-/m0/s1
PDB

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n/an/a 3.96E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387110
PNG
(5-fluoro-2-[(3aR, 7aR)-6-{[2-(2H-1,2,3- triazol-2-...)
Show SMILES Fc1cnc(cc1C#C)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H21FN6O/c1-2-16-13-22(25-14-19(16)24)29-12-8-17-7-11-28(15-21(17)29)23(31)18-5-3-4-6-20(18)30-26-9-10-27-30/h1,3-6,9-10,13-14,17,21H,7-8,11-12,15H2/t17-,21-/m0/s1
PDB

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n/an/a 4.72E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387127
PNG
((3aR, 7aR)-1-(3,6-dimethylpyrazin-2-yl)-6- {[2-(2H...)
Show SMILES Cc1nccnc1N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C21H23N7O/c1-15-20(23-9-8-22-15)27-13-7-16-6-12-26(14-19(16)27)21(29)17-4-2-3-5-18(17)28-24-10-11-25-28/h2-5,8-11,16,19H,6-7,12-14H2,1H3/t16-,19-/m0/s1
PDB

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n/an/a 5.91E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387092
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)- (1-(...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1ncccn1)c1ccccc1-n1nccn1
Show InChI InChI=1S/C20H21N7O/c28-19(16-4-1-2-5-17(16)27-23-10-11-24-27)25-12-6-15-7-13-26(18(15)14-25)20-21-8-3-9-22-20/h1-5,8-11,15,18H,6-7,12-14H2/t15-,18-/m0/s1
PDB

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n/an/a 6.08E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387128
PNG
(4-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2- yl)phenyl...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cncc2ccccc12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C25H24N6O/c32-25(21-7-3-4-8-22(21)31-27-11-12-28-31)29-13-9-18-10-14-30(24(18)17-29)23-16-26-15-19-5-1-2-6-20(19)23/h1-8,11-12,15-16,18,24H,9-10,13-14,17H2/t18-,24-/m0/s1
PDB

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n/an/a 7.07E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387155
PNG
(2-{(3aR, 7aR)-6-[(2- cyclobutylphenyl)carbonyl]oct...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1ccccc1C1CCC1
Show InChI InChI=1S/C24H26N4O/c25-15-17-8-11-26-23(14-17)28-13-10-19-9-12-27(16-22(19)28)24(29)21-7-2-1-6-20(21)18-4-3-5-18/h1-2,6-8,11,14,18-19,22H,3-5,9-10,12-13,16H2/t19-,22-/m0/s1
PDB

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n/an/a 9.72E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387096
PNG
((3aR, 7aR)-(1-(6-(1H-imidazol-1-yl)pyridazin- 3-yl...)
Show SMILES COC(=O)c1cc(nc(c1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1)C#N
Show InChI InChI=1S/C24H23N7O3/c1-34-24(33)17-12-18(14-25)28-22(13-17)30-11-7-16-6-10-29(15-21(16)30)23(32)19-4-2-3-5-20(19)31-26-8-9-27-31/h2-5,8-9,12-13,16,21H,6-7,10-11,15H2,1H3/t16-,21-/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387103
PNG
(4-(dimethylamino)-2-[(3aR, 7aR)-6-{[2-(2H- 1,2,3-t...)
Show SMILES CCN1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C18H23N5O/c1-2-21-11-7-14-8-12-22(13-17(14)21)18(24)15-5-3-4-6-16(15)23-19-9-10-20-23/h3-6,9-10,14,17H,2,7-8,11-13H2,1H3/t14-,17+/m1/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387109
PNG
((3aR, 7aR)-(2-(2H-1,2,3-triazol-2- yl)phenyl)(1-(4...)
Show SMILES COCc1ccnc(c1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H26N6O2/c1-31-16-17-6-9-24-22(14-17)28-13-8-18-7-12-27(15-21(18)28)23(30)19-4-2-3-5-20(19)29-25-10-11-26-29/h2-6,9-11,14,18,21H,7-8,12-13,15-16H2,1H3/t18-,21-/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387113
PNG
(5-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2- yl)phenyl...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1nccc2ncccc12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C24H23N7O/c32-24(19-4-1-2-6-21(19)31-27-12-13-28-31)29-14-8-17-9-15-30(22(17)16-29)23-18-5-3-10-25-20(18)7-11-26-23/h1-7,10-13,17,22H,8-9,14-16H2/t17-,22-/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387116
PNG
(US9938276, B11 | methyl 2-((3aS, 7aR)-6-(2-(2H-1,2...)
Show SMILES COC(=O)c1csc(n1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C21H22N6O3S/c1-30-20(29)16-13-31-21(24-16)26-11-7-14-6-10-25(12-18(14)26)19(28)15-4-2-3-5-17(15)27-22-8-9-23-27/h2-5,8-9,13-14,18H,6-7,10-12H2,1H3/t14-,18-/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387127
PNG
((3aR, 7aR)-1-(3,6-dimethylpyrazin-2-yl)-6- {[2-(2H...)
Show SMILES Cc1nccnc1N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C21H23N7O/c1-15-20(23-9-8-22-15)27-13-7-16-6-12-26(14-19(16)27)21(29)17-4-2-3-5-18(17)28-24-10-11-25-28/h2-5,8-11,16,19H,6-7,12-14H2,1H3/t16-,19-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387132
PNG
(2-{3-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2- yl)phe...)
Show SMILES CC(C)(O)c1cccc(c1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C25H29N5O2/c1-25(2,32)19-6-5-7-20(16-19)29-15-11-18-10-14-28(17-23(18)29)24(31)21-8-3-4-9-22(21)30-26-12-13-27-30/h3-9,12-13,16,18,23,32H,10-11,14-15,17H2,1-2H3/t18-,23-/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387138
PNG
(2-((3aS, 7aS)-6-(3-(pyridin-2- yl)pyrazine-2-carbo...)
Show SMILES Cc1nccnc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C19H20N6O/c1-13-18(23-7-6-21-13)19(26)24-8-3-15-4-9-25(16(15)12-24)17-10-14(11-20)2-5-22-17/h2,5-7,10,15-16H,3-4,8-9,12H2,1H3/t15-,16-/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387142
PNG
(2-((3aR, 7aR)-6-(2- propylbenzoyl)octahydro-1H-pyr...)
Show SMILES CCCc1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C23H26N4O/c1-2-5-18-6-3-4-7-20(18)23(28)26-12-9-19-10-13-27(21(19)16-26)22-14-17(15-24)8-11-25-22/h3-4,6-8,11,14,19,21H,2,5,9-10,12-13,16H2,1H3/t19-,21-/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387145
PNG
(2-((3aR, 7aR)-6-(2- phenylnicotinoyl)octahydro-1H-...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1cccnc1-c1ccccc1
Show InChI InChI=1S/C25H23N5O/c26-16-18-8-12-27-23(15-18)30-14-10-19-9-13-29(17-22(19)30)25(31)21-7-4-11-28-24(21)20-5-2-1-3-6-20/h1-8,11-12,15,19,22H,9-10,13-14,17H2/t19-,22-/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387154
PNG
(2-[(3aR, 7aR)-6-{[2-(1H-pyrazol-1- yl)phenyl]carbo...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1ccccc1-n1cccn1
Show InChI InChI=1S/C23H22N6O/c24-15-17-6-10-25-22(14-17)28-13-8-18-7-12-27(16-21(18)28)23(30)19-4-1-2-5-20(19)29-11-3-9-26-29/h1-6,9-11,14,18,21H,7-8,12-13,16H2/t18-,21-/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387158
PNG
(2-{(3aR, 7aR)-6-[(3-phenylpyridin-2- yl)carbonyl]o...)
Show SMILES Cc1ncccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C20H21N5O/c1-14-17(3-2-7-22-14)20(26)24-9-5-16-6-10-25(18(16)13-24)19-11-15(12-21)4-8-23-19/h2-4,7-8,11,16,18H,5-6,9-10,13H2,1H3/t16-,18-/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387112
PNG
((3aR, 7aR)-(2-(2H-1,2,3-triazol-2- yl)phenyl)(1-(7...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1ncnc2[nH]ccc12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H22N8O/c31-22(16-3-1-2-4-18(16)30-26-9-10-27-30)28-11-6-15-7-12-29(19(15)13-28)21-17-5-8-23-20(17)24-14-25-21/h1-5,8-10,14-15,19H,6-7,11-13H2,(H,23,24,25)/t15-,19-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387117
PNG
(US9938276, B12 | methyl 2-((3aR, 7aS)-6-(2-(2H-1,2...)
Show SMILES COC(=O)c1nc(sc1C)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H24N6O3S/c1-14-19(21(30)31-2)25-22(32-14)27-12-8-15-7-11-26(13-18(15)27)20(29)16-5-3-4-6-17(16)28-23-9-10-24-28/h3-6,9-10,15,18H,7-8,11-13H2,1-2H3/t15-,18-/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387128
PNG
(4-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2- yl)phenyl...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cncc2ccccc12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C25H24N6O/c32-25(21-7-3-4-8-22(21)31-27-11-12-28-31)29-13-9-18-10-14-30(24(18)17-29)23-16-26-15-19-5-1-2-6-20(19)23/h1-8,11-12,15-16,18,24H,9-10,13-14,17H2/t18-,24-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387133
PNG
(2-{2-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2- yl)phe...)
Show SMILES CC(C)(O)c1ccnc(c1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C24H28N6O2/c1-24(2,32)18-7-10-25-22(15-18)29-14-9-17-8-13-28(16-21(17)29)23(31)19-5-3-4-6-20(19)30-26-11-12-27-30/h3-7,10-12,15,17,21,32H,8-9,13-14,16H2,1-2H3/t17-,21-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387141
PNG
(US9938276, E1)
Show SMILES CCOc1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C22H24N4O2/c1-2-28-20-6-4-3-5-18(20)22(27)25-11-8-17-9-12-26(19(17)15-25)21-13-16(14-23)7-10-24-21/h3-7,10,13,17,19H,2,8-9,11-12,15H2,1H3/t17-,19-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387147
PNG
(2-[(3aR, 7aR)-6-{[2-(2,2,2- trifluoroethoxy)pyridi...)
Show SMILES FC(F)(F)COc1ncccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C21H20F3N5O2/c22-21(23,24)13-31-19-16(2-1-6-27-19)20(30)28-8-4-15-5-9-29(17(15)12-28)18-10-14(11-25)3-7-26-18/h1-3,6-7,10,15,17H,4-5,8-9,12-13H2/t15-,17-/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387153
PNG
(2-{(3aR, 7aR)-6-[(2-cyclopropyl-6- methoxypyridin-...)
Show SMILES COc1ccc(C(=O)N2CC[C@H]3CCN([C@H]3C2)c2cc(ccn2)C#N)c(n1)C1CC1
Show InChI InChI=1S/C23H25N5O2/c1-30-21-5-4-18(22(26-21)17-2-3-17)23(29)27-10-7-16-8-11-28(19(16)14-27)20-12-15(13-24)6-9-25-20/h4-6,9,12,16-17,19H,2-3,7-8,10-11,14H2,1H3/t16-,19-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387161
PNG
(2-[(3aR, 7aR)-6-{[2- (difluoromethoxy)phenyl]carbo...)
Show SMILES FC(F)Oc1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C21H20F2N4O2/c22-21(23)29-18-4-2-1-3-16(18)20(28)26-9-6-15-7-10-27(17(15)13-26)19-11-14(12-24)5-8-25-19/h1-5,8,11,15,17,21H,6-7,9-10,13H2/t15-,17-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387167
PNG
(US9938276, G4)
Show SMILES OC[C@@H]1C[C@H]2CCN([C@H]2CN1C(=O)c1ccccc1-n1nccn1)c1cc(ccn1)C#N
Show InChI InChI=1S/C23H23N7O2/c24-13-16-5-7-25-22(11-16)28-10-6-17-12-18(15-31)29(14-21(17)28)23(32)19-3-1-2-4-20(19)30-26-8-9-27-30/h1-5,7-9,11,17-18,21,31H,6,10,12,14-15H2/t17-,18+,21+/m1/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387090
PNG
(2-((3aR, 7aR)-6-(2-(2H-1,2,3-triazol-2- yl)benzoyl...)
Show SMILES Cc1cc(nc(n1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1)C#N
Show InChI InChI=1S/C22H22N8O/c1-15-12-17(13-23)27-22(26-15)29-11-7-16-6-10-28(14-20(16)29)21(31)18-4-2-3-5-19(18)30-24-8-9-25-30/h2-5,8-9,12,16,20H,6-7,10-11,14H2,1H3/t16-,20-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387093
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)-1- (b...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1nc2ccccc2o1)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H22N6O2/c30-22(17-5-1-3-7-19(17)29-24-11-12-25-29)27-13-9-16-10-14-28(20(16)15-27)23-26-18-6-2-4-8-21(18)31-23/h1-8,11-12,16,20H,9-10,13-15H2/t16-,20-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387096
PNG
((3aR, 7aR)-(1-(6-(1H-imidazol-1-yl)pyridazin- 3-yl...)
Show SMILES COC(=O)c1cc(nc(c1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1)C#N
Show InChI InChI=1S/C24H23N7O3/c1-34-24(33)17-12-18(14-25)28-22(13-17)30-11-7-16-6-10-29(15-21(16)30)23(32)19-4-2-3-5-20(19)31-26-8-9-27-31/h2-5,8-9,12-13,16,21H,6-7,10-11,15H2,1H3/t16-,21-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387101
PNG
(2-(cis-6-(2-(2H-1,2,3-triazol-2- yl)benzoyl)ocathy...)
Show SMILES Clc1cc(C#N)c(cn1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H20ClN7O/c23-21-11-16(12-24)19(13-25-21)29-10-6-15-5-9-28(14-20(15)29)22(31)17-3-1-2-4-18(17)30-26-7-8-27-30/h1-4,7-8,11,13,15,20H,5-6,9-10,14H2/t15-,20-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387102
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)-1- (b...)
Show SMILES Cc1cc(ncc1N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1)C#N
Show InChI InChI=1S/C23H23N7O/c1-16-12-18(13-24)25-14-21(16)29-11-7-17-6-10-28(15-22(17)29)23(31)19-4-2-3-5-20(19)30-26-8-9-27-30/h2-5,8-9,12,14,17,22H,6-7,10-11,15H2,1H3/t17-,22-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387118
PNG
((3aR, 7aR)-6-(2-(2H-1,2,3-triazol-2- yl)benzoyl)-1...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1nccn2nccc12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H22N8O/c31-22(17-3-1-2-4-18(17)30-25-9-10-26-30)27-12-6-16-7-13-28(20(16)15-27)21-19-5-8-24-29(19)14-11-23-21/h1-5,8-11,14,16,20H,6-7,12-13,15H2/t16-,20-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387121
PNG
(((3aR, 7aR)-1-(1,7-naphthyridin-8- yl)hexahydro-1H...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)C1=NC=CC2C=CC=CC12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C25H26N6O/c32-25(21-7-3-4-8-22(21)31-27-13-14-28-31)29-15-10-19-11-16-30(23(19)17-29)24-20-6-2-1-5-18(20)9-12-26-24/h1-9,12-14,18-20,23H,10-11,15-17H2/t18?,19-,20?,23-/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387131
PNG
(US9938276, C3)
Show SMILES CC(O)(c1cnc(cn1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1)C(F)(F)F
Show InChI InChI=1S/C23H24F3N7O2/c1-22(35,23(24,25)26)19-12-28-20(13-27-19)32-11-7-15-6-10-31(14-18(15)32)21(34)16-4-2-3-5-17(16)33-29-8-9-30-33/h2-5,8-9,12-13,15,18,35H,6-7,10-11,14H2,1H3/t15-,18-,22?/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387135
PNG
(US9938276, D1)
Show SMILES FC(F)COc1ncccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C21H21F2N5O2/c22-18(23)13-30-20-16(2-1-6-26-20)21(29)27-8-4-15-5-9-28(17(15)12-27)19-10-14(11-24)3-7-25-19/h1-3,6-7,10,15,17-18H,4-5,8-9,12-13H2/t15-,17-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387139
PNG
(2-((3aS, 7aS)-6-(2-(1H-pyrazol-1- yl)nicotinoyl)oc...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1cccnc1-n1cccn1
Show InChI InChI=1S/C22H21N7O/c23-14-16-4-9-24-20(13-16)28-12-6-17-5-11-27(15-19(17)28)22(30)18-3-1-7-25-21(18)29-10-2-8-26-29/h1-4,7-10,13,17,19H,5-6,11-12,15H2/t17-,19-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387144
PNG
(2-((3aR, 7aR)-6-(4-fluoro-2(2H-1,2,3- triazol-2-yl...)
Show SMILES Fc1ccc(c(c1)C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)-n1nccn1
Show InChI InChI=1S/C22H20FN7O/c23-17-1-2-19(30-26-7-8-27-30)18(12-17)22(31)28-9-4-16-5-10-29(20(16)14-28)21-11-15(13-24)3-6-25-21/h1-3,6-8,11-12,16,20H,4-5,9-10,14H2/t16-,20-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387089
PNG
(2-((3aR, 7aR)-6-(2-(2H-1,2,3-triazol-2- yl)benzoyl...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1nccc(n1)C#N)c1ccccc1-n1nccn1
Show InChI InChI=1S/C21H20N8O/c22-13-16-5-8-23-21(26-16)28-12-7-15-6-11-27(14-19(15)28)20(30)17-3-1-2-4-18(17)29-24-9-10-25-29/h1-5,8-10,15,19H,6-7,11-12,14H2/t15-,19-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387092
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)- (1-(...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1ncccn1)c1ccccc1-n1nccn1
Show InChI InChI=1S/C20H21N7O/c28-19(16-4-1-2-5-17(16)27-23-10-11-24-27)25-12-6-15-7-13-26(18(15)14-25)20-21-8-3-9-22-20/h1-5,8-11,15,18H,6-7,12-14H2/t15-,18-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387093
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)-1- (b...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1nc2ccccc2o1)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H22N6O2/c30-22(17-5-1-3-7-19(17)29-24-11-12-25-29)27-13-9-16-10-14-28(20(16)15-27)23-26-18-6-2-4-8-21(18)31-23/h1-8,11-12,16,20H,9-10,13-15H2/t16-,20-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387098
PNG
(US9938276, A12 | methyl 6-((3aR, 7aR)-6-(2-(2H-1,2...)
Show SMILES Cc1ccc(C)n1-c1ccc(nn1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C26H28N8O/c1-18-7-8-19(2)33(18)25-10-9-24(29-30-25)32-16-12-20-11-15-31(17-23(20)32)26(35)21-5-3-4-6-22(21)34-27-13-14-28-34/h3-10,13-14,20,23H,11-12,15-17H2,1-2H3/t20-,23-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387099
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)-1- (t...)
Show SMILES COC(=O)c1ccc(nn1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H23N7O3/c1-32-22(31)17-6-7-20(26-25-17)28-13-9-15-8-12-27(14-19(15)28)21(30)16-4-2-3-5-18(16)29-23-10-11-24-29/h2-7,10-11,15,19H,8-9,12-14H2,1H3/t15-,19-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387099
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)-1- (t...)
Show SMILES COC(=O)c1ccc(nn1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H23N7O3/c1-32-22(31)17-6-7-20(26-25-17)28-13-9-15-8-12-27(14-19(15)28)21(30)16-4-2-3-5-18(16)29-23-10-11-24-29/h2-7,10-11,15,19H,8-9,12-14H2,1H3/t15-,19-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387100
PNG
(5-((3aR, 7aR)-6-(2-(2H-1,2,3-triazol-2- yl)benzoyl...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1nncc2scnc12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C21H20N8OS/c30-21(15-3-1-2-4-16(15)29-24-7-8-25-29)27-9-5-14-6-10-28(17(14)12-27)20-19-18(11-23-26-20)31-13-22-19/h1-4,7-8,11,13-14,17H,5-6,9-10,12H2/t14-,17-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387105
PNG
(3-chloro-2-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol- 2-...)
Show SMILES CN(C)c1cc(C)nc(n1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H28N8O/c1-16-14-21(28(2)3)27-23(26-16)30-13-9-17-8-12-29(15-20(17)30)22(32)18-6-4-5-7-19(18)31-24-10-11-25-31/h4-7,10-11,14,17,20H,8-9,12-13,15H2,1-3H3/t17-,20-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387110
PNG
(5-fluoro-2-[(3aR, 7aR)-6-{[2-(2H-1,2,3- triazol-2-...)
Show SMILES Fc1cnc(cc1C#C)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H21FN6O/c1-2-16-13-22(25-14-19(16)24)29-12-8-17-7-11-28(15-21(17)29)23(31)18-5-3-4-6-20(18)30-26-9-10-27-30/h1,3-6,9-10,13-14,17,21H,7-8,11-12,15H2/t17-,21-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387137
PNG
(2-((3aS, 7aS)-6-(2- (trifluoromethoxy)benzoyl)octa...)
Show SMILES FC(F)(F)Oc1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C21H19F3N4O2/c22-21(23,24)30-18-4-2-1-3-16(18)20(29)27-9-6-15-7-10-28(17(15)13-27)19-11-14(12-25)5-8-26-19/h1-5,8,11,15,17H,6-7,9-10,13H2/t15-,17-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387143
PNG
(2-((3aR, 7aR)-6-(2-(2,2,2- trifluoroethyl)benzoyl)...)
Show SMILES FC(F)(F)Cc1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C22H21F3N4O/c23-22(24,25)12-17-3-1-2-4-18(17)21(30)28-9-6-16-7-10-29(19(16)14-28)20-11-15(13-26)5-8-27-20/h1-5,8,11,16,19H,6-7,9-10,12,14H2/t16-,19-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387150
PNG
(2-[(3aR, 7aR)-6-{[2-(2,2- difluoroethoxy)phenyl]ca...)
Show SMILES FC(F)COc1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C22H22F2N4O2/c23-20(24)14-30-19-4-2-1-3-17(19)22(29)27-9-6-16-7-10-28(18(16)13-27)21-11-15(12-25)5-8-26-21/h1-5,8,11,16,18,20H,6-7,9-10,13-14H2/t16-,18-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387151
PNG
(2-[(3aR, 7aR)-6-{[2-(2,2,2- trifluoroethyl)pyridin...)
Show SMILES FC(F)(F)Cc1ncccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C21H20F3N5O/c22-21(23,24)11-17-16(2-1-6-26-17)20(30)28-8-4-15-5-9-29(18(15)13-28)19-10-14(12-25)3-7-27-19/h1-3,6-7,10,15,18H,4-5,8-9,11,13H2/t15-,18-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387159
PNG
(2-[(3aR, 7aR)-6-{[2-(1- methylethoxy)pyridin-3- yl...)
Show SMILES CC(C)Oc1ncccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C22H25N5O2/c1-15(2)29-21-18(4-3-8-25-21)22(28)26-10-6-17-7-11-27(19(17)14-26)20-12-16(13-23)5-9-24-20/h3-5,8-9,12,15,17,19H,6-7,10-11,14H2,1-2H3/t17-,19-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387160
PNG
(2-[(3aR, 7aR)-6-{[3-(2H-1,2,3-triazol-2- yl)pyridi...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1cccnc1-n1nccn1
Show InChI InChI=1S/C21H20N8O/c22-13-15-3-7-23-19(12-15)28-11-5-16-4-10-27(14-18(16)28)21(30)17-2-1-6-24-20(17)29-25-8-9-26-29/h1-3,6-9,12,16,18H,4-5,10-11,14H2/t16-,18-/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387162
PNG
(2-[(3aR, 7aR)-6-{[2-(2,2- difluorocyclopropyl)phen...)
Show SMILES FC1(F)CC1c1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C23H22F2N4O/c24-23(25)12-19(23)17-3-1-2-4-18(17)22(30)28-9-6-16-7-10-29(20(16)14-28)21-11-15(13-26)5-8-27-21/h1-5,8,11,16,19-20H,6-7,9-10,12,14H2/t16-,19?,20-/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387090
PNG
(2-((3aR, 7aR)-6-(2-(2H-1,2,3-triazol-2- yl)benzoyl...)
Show SMILES Cc1cc(nc(n1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1)C#N
Show InChI InChI=1S/C22H22N8O/c1-15-12-17(13-23)27-22(26-15)29-11-7-16-6-10-28(14-20(16)29)21(31)18-4-2-3-5-19(18)30-24-8-9-25-30/h2-5,8-9,12,16,20H,6-7,10-11,14H2,1H3/t16-,20-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387093
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)-1- (b...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1nc2ccccc2o1)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H22N6O2/c30-22(17-5-1-3-7-19(17)29-24-11-12-25-29)27-13-9-16-10-14-28(20(16)15-27)23-26-18-6-2-4-8-21(18)31-23/h1-8,11-12,16,20H,9-10,13-15H2/t16-,20-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387102
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)-1- (b...)
Show SMILES Cc1cc(ncc1N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1)C#N
Show InChI InChI=1S/C23H23N7O/c1-16-12-18(13-24)25-14-21(16)29-11-7-17-6-10-28(15-22(17)29)23(31)19-4-2-3-5-20(19)30-26-8-9-27-30/h2-5,8-9,12,14,17,22H,6-7,10-11,15H2,1H3/t17-,22-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387115
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)- 1-(q...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1ccnc2ccccc12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C25H24N6O/c32-25(20-6-2-4-8-23(20)31-27-13-14-28-31)29-15-10-18-11-16-30(24(18)17-29)22-9-12-26-21-7-3-1-5-19(21)22/h1-9,12-14,18,24H,10-11,15-17H2/t18-,24-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387124
PNG
(4-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2- yl)phenyl...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1nccc2C(=O)OCc12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H22N6O3/c30-22(17-3-1-2-4-19(17)29-25-9-10-26-29)27-11-6-15-7-12-28(20(15)13-27)21-18-14-32-23(31)16(18)5-8-24-21/h1-5,8-10,15,20H,6-7,11-14H2/t15-,20-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387136
PNG
(2-((3aS, 7aS)-6-(2-(2H-tetrazol-2- yl)benzoyl)octa...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1ccccc1-n1ncnn1
Show InChI InChI=1S/C21H20N8O/c22-12-15-5-8-23-20(11-15)28-10-7-16-6-9-27(13-19(16)28)21(30)17-3-1-2-4-18(17)29-25-14-24-26-29/h1-5,8,11,14,16,19H,6-7,9-10,13H2/t16-,19-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387140
PNG
(2-((3aS, 7aS)-6-(3-(1H-pyrazol-1- yl)pyrazine-2-ca...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1nccnc1-n1cccn1
Show InChI InChI=1S/C21H20N8O/c22-13-15-2-6-23-18(12-15)28-11-4-16-3-10-27(14-17(16)28)21(30)19-20(25-8-7-24-19)29-9-1-5-26-29/h1-2,5-9,12,16-17H,3-4,10-11,14H2/t16-,17-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387152
PNG
(2-{(3aR, 7aR)-6-[(2- cyclopropylphenyl)carbonyl]oc...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1ccccc1C1CC1
Show InChI InChI=1S/C23H24N4O/c24-14-16-7-10-25-22(13-16)27-12-9-18-8-11-26(15-21(18)27)23(28)20-4-2-1-3-19(20)17-5-6-17/h1-4,7,10,13,17-18,21H,5-6,8-9,11-12,15H2/t18-,21-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387156
PNG
(2-{(3aR, 7aR)-6-[(2-pyrrolidin-1- ylphenyl)carbony...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1ccccc1N1CCCC1
Show InChI InChI=1S/C24H27N5O/c25-16-18-7-10-26-23(15-18)29-14-9-19-8-13-28(17-22(19)29)24(30)20-5-1-2-6-21(20)27-11-3-4-12-27/h1-2,5-7,10,15,19,22H,3-4,8-9,11-14,17H2/t19-,22-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387163
PNG
(2-{(3aR, 7aR)-6-[(2-pyrimidin-2- ylphenyl)carbonyl...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C26H24N4O/c27-17-19-10-13-28-25(16-19)30-15-12-21-11-14-29(18-24(21)30)26(31)23-9-5-4-8-22(23)20-6-2-1-3-7-20/h1-10,13,16,21,24H,11-12,14-15,18H2/t21-,24-/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387093
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)-1- (b...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1nc2ccccc2o1)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H22N6O2/c30-22(17-5-1-3-7-19(17)29-24-11-12-25-29)27-13-9-16-10-14-28(20(16)15-27)23-26-18-6-2-4-8-21(18)31-23/h1-8,11-12,16,20H,9-10,13-15H2/t16-,20-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387095
PNG
((3aR, 7aR)-(6-(6-(2-(2H-1,2,3-triazol-2- yl)benzoy...)
Show SMILES OC(=O)c1ccnc(c1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H22N6O3/c29-21(17-3-1-2-4-18(17)28-24-9-10-25-28)26-11-6-15-7-12-27(19(15)14-26)20-13-16(22(30)31)5-8-23-20/h1-5,8-10,13,15,19H,6-7,11-12,14H2,(H,30,31)/t15-,19-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387097
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)-1- (6...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1ccc(nn1)-n1ccnc1)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H23N9O/c33-23(18-3-1-2-4-19(18)32-25-9-10-26-32)29-12-7-17-8-13-31(20(17)15-29)22-6-5-21(27-28-22)30-14-11-24-16-30/h1-6,9-11,14,16-17,20H,7-8,12-13,15H2/t17-,20-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387100
PNG
(5-((3aR, 7aR)-6-(2-(2H-1,2,3-triazol-2- yl)benzoyl...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1nncc2scnc12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C21H20N8OS/c30-21(15-3-1-2-4-16(15)29-24-7-8-25-29)27-9-5-14-6-10-28(17(14)12-27)20-19-18(11-23-26-20)31-13-22-19/h1-4,7-8,11,13-14,17H,5-6,9-10,12H2/t14-,17-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387111
PNG
(3-((3aR, 7aR)-6-(2-(2H-1,2,3-triazol-2- yl)benzoyl...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cccc(c1)C#C)c1ccccc1-n1nccn1
Show InChI InChI=1S/C24H23N5O/c1-2-18-6-5-7-20(16-18)28-15-11-19-10-14-27(17-23(19)28)24(30)21-8-3-4-9-22(21)29-25-12-13-26-29/h1,3-9,12-13,16,19,23H,10-11,14-15,17H2/t19-,23-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387119
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)- 1-(i...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1nccn2cccc12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H23N7O/c31-23(18-4-1-2-5-19(18)30-25-9-10-26-30)28-13-7-17-8-14-29(21(17)16-28)22-20-6-3-12-27(20)15-11-24-22/h1-6,9-12,15,17,21H,7-8,13-14,16H2/t17-,21-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387120
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)- 1-(t...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)C1=NC=CC2SCCC12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H26N6OS/c30-23(17-3-1-2-4-19(17)29-25-10-11-26-29)27-12-6-16-7-13-28(20(16)15-27)22-18-8-14-31-21(18)5-9-24-22/h1-5,9-11,16,18,20-21H,6-8,12-15H2/t16-,18?,20-,21?/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387122
PNG
(US9938276, B17 | methyl 2-((3aS, aR)-6-(2-(2H-1,2,...)
Show SMILES CCOC(=O)c1coc(n1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H24N6O4/c1-2-31-21(30)17-14-32-22(25-17)27-12-8-15-7-11-26(13-19(15)27)20(29)16-5-3-4-6-18(16)28-23-9-10-24-28/h3-6,9-10,14-15,19H,2,7-8,11-13H2,1H3/t15-,19-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387130
PNG
((3aR, 7aR)-(2-(2H-1,2,3-triazol-2-yl)phenyl)-1- (4...)
Show SMILES CC(C)(O)c1coc(n1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H26N6O3/c1-22(2,30)19-14-31-21(25-19)27-12-8-15-7-11-26(13-18(15)27)20(29)16-5-3-4-6-17(16)28-23-9-10-24-28/h3-6,9-10,14-15,18,30H,7-8,11-13H2,1-2H3/t15-,18-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387149
PNG
(2-[(3aR, 7aR)-6-{[2-(2,2,2- trifluoroethoxy)phenyl...)
Show SMILES FC(F)(F)OCc1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C22H21F3N4O2/c23-22(24,25)31-14-17-3-1-2-4-18(17)21(30)28-9-6-16-7-10-29(19(16)13-28)20-11-15(12-26)5-8-27-20/h1-5,8,11,16,19H,6-7,9-10,13-14H2/t16-,19-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387166
PNG
(US9938276, G2)
Show SMILES CCOC(=O)[C@H]1C[C@H]2CCN([C@H]2CN1C(=O)c1ccccc1-n1nccn1)c1cc(ccn1)C#N
Show InChI InChI=1S/C25H25N7O3/c1-2-35-25(34)21-14-18-8-12-30(23-13-17(15-26)7-9-27-23)22(18)16-31(21)24(33)19-5-3-4-6-20(19)32-28-10-11-29-32/h3-7,9-11,13,18,21-22H,2,8,12,14,16H2,1H3/t18-,21-,22+/m1/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387091
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)-1- (4...)
Show SMILES COc1cc(OC)nc(n1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H25N7O3/c1-31-19-13-20(32-2)26-22(25-19)28-12-8-15-7-11-27(14-18(15)28)21(30)16-5-3-4-6-17(16)29-23-9-10-24-29/h3-6,9-10,13,15,18H,7-8,11-12,14H2,1-2H3/t15-,18-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387112
PNG
((3aR, 7aR)-(2-(2H-1,2,3-triazol-2- yl)phenyl)(1-(7...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1ncnc2[nH]ccc12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H22N8O/c31-22(16-3-1-2-4-18(16)30-26-9-10-27-30)28-11-6-15-7-12-29(19(15)13-28)21-17-5-8-23-20(17)24-14-25-21/h1-5,8-10,14-15,19H,6-7,11-13H2,(H,23,24,25)/t15-,19-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387122
PNG
(US9938276, B17 | methyl 2-((3aS, aR)-6-(2-(2H-1,2,...)
Show SMILES CCOC(=O)c1coc(n1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H24N6O4/c1-2-31-21(30)17-14-32-22(25-17)27-12-8-15-7-11-26(13-19(15)27)20(29)16-5-3-4-6-18(16)28-23-9-10-24-28/h3-6,9-10,14-15,19H,2,7-8,11-13H2,1H3/t15-,19-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387125
PNG
((3aR, 7aR)-1-(6-methylpyrazin-2-yl)-6-{[2- (2H-1,2...)
Show SMILES Cc1cnc(cn1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C21H23N7O/c1-15-12-23-20(13-22-15)27-11-7-16-6-10-26(14-19(16)27)21(29)17-4-2-3-5-18(17)28-24-8-9-25-28/h2-5,8-9,12-13,16,19H,6-7,10-11,14H2,1H3/t16-,19-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387126
PNG
((3aR, 7aR)-1-(5,6-dimethylpyrazin-2-yl)-6- {[2-(2H...)
Show SMILES Cc1ncc(nc1C)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H25N7O/c1-15-16(2)26-21(13-23-15)28-12-8-17-7-11-27(14-20(17)28)22(30)18-5-3-4-6-19(18)29-24-9-10-25-29/h3-6,9-10,13,17,20H,7-8,11-12,14H2,1-2H3/t17-,20-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387129
PNG
(US9938276, C1)
Show SMILES CC(C)(O)c1csc(n1)-c1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)n1nccn1
Show InChI InChI=1S/C22H26N6O2S/c1-22(2,30)19-14-31-20(25-19)16-5-3-4-6-17(16)21(29)26-11-7-15-8-12-27(18(15)13-26)28-23-9-10-24-28/h3-6,9-10,14-15,18,30H,7-8,11-13H2,1-2H3/t15-,18-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387146
PNG
(2-{(3aR, 7aR)-6-[(2-ethoxypyridin-3- yl)carbonyl]o...)
Show SMILES CCOc1ncccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C21H23N5O2/c1-2-28-20-17(4-3-8-24-20)21(27)25-10-6-16-7-11-26(18(16)14-25)19-12-15(13-22)5-9-23-19/h3-5,8-9,12,16,18H,2,6-7,10-11,14H2,1H3/t16-,18-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387148
PNG
(2-[(3aR, 7aR)-6-{[2-(2,2- difluoroethyl)phenyl]car...)
Show SMILES FC(F)Cc1ccccc1C(=O)N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N
Show InChI InChI=1S/C22H22F2N4O/c23-20(24)12-17-3-1-2-4-18(17)22(29)27-9-6-16-7-10-28(19(16)14-27)21-11-15(13-25)5-8-26-21/h1-5,8,11,16,19-20H,6-7,9-10,12,14H2/t16-,19-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387157
PNG
(2-{(3aR, 7aR)-6-[(3-pyrrolidin-1-ylpyrazin- 2-yl)c...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1nccnc1N1CCCC1
Show InChI InChI=1S/C22H25N7O/c23-14-16-3-6-24-19(13-16)29-12-5-17-4-11-28(15-18(17)29)22(30)20-21(26-8-7-25-20)27-9-1-2-10-27/h3,6-8,13,17-18H,1-2,4-5,9-12,15H2/t17-,18-/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387048
PNG
(US9938276, A1)
Show SMILES O=C(N1CC[C@@H]2CCN([C@@H]2C1)c1cc(ccn1)C#N)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H21N7O/c23-14-16-5-8-24-21(13-16)28-12-7-17-6-11-27(15-20(17)28)22(30)18-3-1-2-4-19(18)29-25-9-10-26-29/h1-5,8-10,13,17,20H,6-7,11-12,15H2/t17-,20-/m1/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387088
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)-1- (4...)
Show SMILES Cc1cc(C)nc(n1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H25N7O/c1-15-13-16(2)26-22(25-15)28-12-8-17-7-11-27(14-20(17)28)21(30)18-5-3-4-6-19(18)29-23-9-10-24-29/h3-6,9-10,13,17,20H,7-8,11-12,14H2,1-2H3/t17-,20-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387097
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)-1- (6...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1ccc(nn1)-n1ccnc1)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H23N9O/c33-23(18-3-1-2-4-19(18)32-25-9-10-26-32)29-12-7-17-8-13-31(20(17)15-29)22-6-5-21(27-28-22)30-14-11-24-16-30/h1-6,9-11,14,16-17,20H,7-8,12-13,15H2/t17-,20-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387098
PNG
(US9938276, A12 | methyl 6-((3aR, 7aR)-6-(2-(2H-1,2...)
Show SMILES Cc1ccc(C)n1-c1ccc(nn1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C26H28N8O/c1-18-7-8-19(2)33(18)25-10-9-24(29-30-25)32-16-12-20-11-15-31(17-23(20)32)26(35)21-5-3-4-6-22(21)34-27-13-14-28-34/h3-10,13-14,20,23H,11-12,15-17H2,1-2H3/t20-,23-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387107
PNG
(US9938276, B1)
Show SMILES Oc1ccnc(c1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C21H22N6O2/c28-16-5-8-22-20(13-16)26-12-7-15-6-11-25(14-19(15)26)21(29)17-3-1-2-4-18(17)27-23-9-10-24-27/h1-5,8-10,13,15,19H,6-7,11-12,14H2,(H,22,28)/t15-,19-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387108
PNG
((3aR, 7aR)-(2-(2H-1,2,3-triazol-2- yl)phenyl)(1-(4...)
Show SMILES CCc1ccnc(c1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H26N6O/c1-2-17-7-10-24-22(15-17)28-14-9-18-8-13-27(16-21(18)28)23(30)19-5-3-4-6-20(19)29-25-11-12-26-29/h3-7,10-12,15,18,21H,2,8-9,13-14,16H2,1H3/t18-,21-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387116
PNG
(US9938276, B11 | methyl 2-((3aS, 7aR)-6-(2-(2H-1,2...)
Show SMILES COC(=O)c1csc(n1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C21H22N6O3S/c1-30-20(29)16-13-31-21(24-16)26-11-7-14-6-10-25(12-18(14)26)19(28)15-4-2-3-5-17(15)27-22-8-9-23-27/h2-5,8-9,13-14,18H,6-7,10-12H2,1H3/t14-,18-/m0/s1
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387120
PNG
((2-(2H-1,2,3-triazol-2-yl)phenyl)((3aR, 7aR)- 1-(t...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)C1=NC=CC2SCCC12)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H26N6OS/c30-23(17-3-1-2-4-19(17)29-25-10-11-26-29)27-12-6-16-7-13-28(20(16)15-27)22-18-8-14-31-21(18)5-9-24-22/h1-5,9-11,16,18,20-21H,6-8,12-15H2/t16-,18?,20-,21?/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387134
PNG
(2-{2-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2- yl)phe...)
Show SMILES CC(C)(O)c1cnc(nc1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H27N7O2/c1-23(2,32)17-13-24-22(25-14-17)29-12-8-16-7-11-28(15-20(16)29)21(31)18-5-3-4-6-19(18)30-26-9-10-27-30/h3-6,9-10,13-14,16,20,32H,7-8,11-12,15H2,1-2H3/t16-,20-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387157
PNG
(2-{(3aR, 7aR)-6-[(3-pyrrolidin-1-ylpyrazin- 2-yl)c...)
Show SMILES O=C(N1CC[C@H]2CCN([C@H]2C1)c1cc(ccn1)C#N)c1nccnc1N1CCCC1
Show InChI InChI=1S/C22H25N7O/c23-14-16-3-6-24-19(13-16)29-12-5-17-4-11-28(15-18(17)29)22(30)20-21(26-8-7-25-20)27-9-1-2-10-27/h3,6-8,13,17-18H,1-2,4-5,9-12,15H2/t17-,18-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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


(Homo sapiens (Human))
BDBM387164
PNG
(US9938276, F1)
Show SMILES NC(=O)c1ccc(nc1)N1CC[C@@H]2CCN(C[C@H]12)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C22H23N7O2/c23-21(30)16-5-6-20(24-13-16)28-12-8-15-7-11-27(14-19(15)28)22(31)17-3-1-2-4-18(17)29-25-9-10-26-29/h1-6,9-10,13,15,19H,7-8,11-12,14H2,(H2,23,30)/t15-,19-/m0/s1
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...


US Patent US9938276 (2018)

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