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Patent code US9556190

Compile Data Set for Download or QSAR
Found 94 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))
BDBM274941
PNG
(1-[2-({(2R,5R)-2- methyl-5-[(1-oxo- 1,3-dihydrofur...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C1(CC1)C#N)Oc1nccc2C(=O)OCc12
Show InChI InChI=1S/C24H23N3O4/c1-15-6-7-16(31-21-19-13-30-23(29)17(19)8-11-26-21)12-27(15)22(28)18-4-2-3-5-20(18)24(14-25)9-10-24/h2-5,8,11,15-16H,6-7,9-10,12-13H2,1H3/t15-,16-/m1/s1
PDB

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n/an/a 12n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274911
PNG
(US9556190, Example 2 | US9556190, Example 6)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1c(F)cccc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H24FN5O4/c1-14-7-8-15(33-21-19-16(9-10-26-21)24(2,3)34-23(19)32)13-29(14)22(31)20-17(25)5-4-6-18(20)30-27-11-12-28-30/h4-6,9-12,14-15H,7-8,13H2,1-3H3/t14-,15-/m1/s1
PDB

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n/an/a 13n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274942
PNG
(4-{[(3R,6R)-1-{[4- fluoro-2-(2H-1,2,3- triazol-2-y...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(F)cc1-n1nccn1)Oc1nccc2C(=O)OCc12
Show InChI InChI=1S/C22H20FN5O4/c1-13-2-4-15(32-20-18-12-31-22(30)16(18)6-7-24-20)11-27(13)21(29)17-5-3-14(23)10-19(17)28-25-8-9-26-28/h3,5-10,13,15H,2,4,11-12H2,1H3/t13-,15-/m1/s1
PDB

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n/an/a 15n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274951
PNG
(US9556190, Example 41)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1ncnn1)Nc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C23H25N7O3/c1-14-8-9-15(27-20-19-17(10-11-24-20)23(2,3)33-22(19)32)12-29(14)21(31)16-6-4-5-7-18(16)30-26-13-25-28-30/h4-7,10-11,13-15H,8-9,12H2,1-3H3,(H,24,27)/t14-,15-/m1/s1
PDB

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n/an/a 15n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274939
PNG
(US9556190, Example 29)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccsc1-n1nccn1)Oc1nccc2C(=O)OCc12
Show InChI InChI=1S/C20H19N5O4S/c1-12-2-3-13(29-17-16-11-28-20(27)14(16)4-6-21-17)10-24(12)18(26)15-5-9-30-19(15)25-22-7-8-23-25/h4-9,12-13H,2-3,10-11H2,1H3/t12-,13-/m1/s1
PDB

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n/an/a 16n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274751
PNG
(US9556190, Example 1 | US9556190, Example 28)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H25N5O4/c1-15-8-9-16(32-21-20-18(10-11-25-21)24(2,3)33-23(20)31)14-28(15)22(30)17-6-4-5-7-19(17)29-26-12-13-27-29/h4-7,10-13,15-16H,8-9,14H2,1-3H3/t15-,16-/m1/s1
PDB

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n/an/a 16n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274953
PNG
(1,1-dimethyl-4- {[(3R,6R)-6-methyl- 1-{[2-(2H-1,2,...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccsc1-n1nccn1)Nc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C22H24N6O3S/c1-13-4-5-14(26-18-17-16(6-8-23-18)22(2,3)31-21(17)30)12-27(13)19(29)15-7-11-32-20(15)28-24-9-10-25-28/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,26)/t13-,14-/m1/s1
PDB

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n/an/a 19n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274945
PNG
(US9556190, Example 35)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cscc1-c1ncccn1)Oc1nccc2C(=O)OCc12
Show InChI InChI=1S/C22H20N4O4S/c1-13-3-4-14(30-20-16-10-29-22(28)15(16)5-8-25-20)9-26(13)21(27)18-12-31-11-17(18)19-23-6-2-7-24-19/h2,5-8,11-14H,3-4,9-10H2,1H3/t13-,14-/m1/s1
PDB

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n/an/a 20n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274943
PNG
(4-{[(3R,6R)-6- methyl- 1-({2-[(methyl- sulfonyl)me...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(F)cc1CS(C)(=O)=O)Oc1nccc2C(=O)OCc12
Show InChI InChI=1S/C22H23FN2O6S/c1-13-3-5-16(31-20-19-11-30-22(27)18(19)7-8-24-20)10-25(13)21(26)17-6-4-15(23)9-14(17)12-32(2,28)29/h4,6-9,13,16H,3,5,10-12H2,1-2H3/t13-,16-/m1/s1
PDB

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MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274751
PNG
(US9556190, Example 1 | US9556190, Example 28)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H25N5O4/c1-15-8-9-16(32-21-20-18(10-11-25-21)24(2,3)33-23(20)31)14-28(15)22(30)17-6-4-5-7-19(17)29-26-12-13-27-29/h4-7,10-13,15-16H,8-9,14H2,1-3H3/t15-,16-/m1/s1
PDB

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MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274946
PNG
(4-({(3R,6R)-6-methyl- 1-[(2-pyrimidin- 2-ylphenyl)...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1ncccn1)Oc1nccc2C(=O)OCc12
Show InChI InChI=1S/C24H22N4O4/c1-15-7-8-16(32-22-20-14-31-24(30)19(20)9-12-27-22)13-28(15)23(29)18-6-3-2-5-17(18)21-25-10-4-11-26-21/h2-6,9-12,15-16H,7-8,13-14H2,1H3/t15-,16-/m1/s1
PDB

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MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274913
PNG
(4-{[(3R,6R)-1-{[5-fluoro-2-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(F)ccc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H24FN5O4/c1-14-4-6-16(33-21-20-18(8-9-26-21)24(2,3)34-23(20)32)13-29(14)22(31)17-12-15(25)5-7-19(17)30-27-10-11-28-30/h5,7-12,14,16H,4,6,13H2,1-3H3/t14-,16-/m1/s1
PDB

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n/an/a 23n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274940
PNG
(4-{[(3R,6R)-6- methyl-1- {[4-(2H-1,2,3- triazol-2-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cscc1-n1nccn1)Oc1nccc2C(=O)OCc12
Show InChI InChI=1S/C20H19N5O4S/c1-12-2-3-13(29-18-15-9-28-20(27)14(15)4-5-21-18)8-24(12)19(26)16-10-30-11-17(16)25-22-6-7-23-25/h4-7,10-13H,2-3,8-9H2,1H3/t12-,13-/m1/s1
PDB

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n/an/a 26n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274952
PNG
(1,1-dimethyl-4- ({(3R,6R)-6-methyl- 1-[(2-pyrimidi...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1ncccn1)Nc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C26H27N5O3/c1-16-9-10-17(30-23-21-20(11-14-29-23)26(2,3)34-25(21)33)15-31(16)24(32)19-8-5-4-7-18(19)22-27-12-6-13-28-22/h4-8,11-14,16-17H,9-10,15H2,1-3H3,(H,29,30)/t16-,17-/m1/s1
PDB

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n/an/a 26n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274947
PNG
(4-({(3R,6R)-6-methyl- 1-[(2-pyrimidin- 2-ylthiophe...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccsc1-c1ncccn1)Oc1nccc2C(=O)OCc12
Show InChI InChI=1S/C22H20N4O4S/c1-13-3-4-14(30-20-17-12-29-22(28)15(17)5-9-25-20)11-26(13)21(27)16-6-10-31-18(16)19-23-7-2-8-24-19/h2,5-10,13-14H,3-4,11-12H2,1H3/t13-,14-/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274956
PNG
(US9556190, Example 44)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccsc1-c1ncccn1)Nc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H25N5O3S/c1-14-5-6-15(28-20-18-17(7-11-27-20)24(2,3)32-23(18)31)13-29(14)22(30)16-8-12-33-19(16)21-25-9-4-10-26-21/h4,7-12,14-15H,5-6,13H2,1-3H3,(H,27,28)/t14-,15-/m1/s1
PDB

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n/an/a 28n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274958
PNG
(US9556190, Example 46)
Show SMILES C[C@@H]1OC(=O)c2c1ccnc2N(C)[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C24H26N6O3/c1-15-8-9-17(28(3)22-21-18(10-11-25-22)16(2)33-24(21)32)14-29(15)23(31)19-6-4-5-7-20(19)30-26-12-13-27-30/h4-7,10-13,15-17H,8-9,14H2,1-3H3/t15-,16+,17-/m1/s1
PDB

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MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274944
PNG
(4-{[(3R,6R)-6- methyl-1- {[2-(2H-tetrazol-2- yl)ph...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1ncnn1)Oc1nccc2C(=O)OCc12
Show InChI InChI=1S/C21H20N6O4/c1-13-6-7-14(31-19-17-11-30-21(29)15(17)8-9-22-19)10-26(13)20(28)16-4-2-3-5-18(16)27-24-12-23-25-27/h2-5,8-9,12-14H,6-7,10-11H2,1H3/t13-,14-/m1/s1
PDB

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MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274959
PNG
(US9556190, Example 47)
Show SMILES C[C@H]1OC(=O)c2c1ccnc2N(C)[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C24H26N6O3/c1-15-8-9-17(28(3)22-21-18(10-11-25-22)16(2)33-24(21)32)14-29(15)23(31)19-6-4-5-7-20(19)30-26-12-13-27-30/h4-7,10-13,15-17H,8-9,14H2,1-3H3/t15-,16-,17-/m1/s1
PDB

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n/an/a 35n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274930
PNG
(US9556190, Example 20)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccsc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C22H23N5O4S/c1-13-4-5-14(30-18-17-16(6-8-23-18)22(2,3)31-21(17)29)12-26(13)19(28)15-7-11-32-20(15)27-24-9-10-25-27/h6-11,13-14H,4-5,12H2,1-3H3/t13-,14-/m1/s1
PDB

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n/an/a 39n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274912
PNG
(4-{[(3R,6R)-1-{[5-chloro-2-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(Cl)ccc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H24ClN5O4/c1-14-4-6-16(33-21-20-18(8-9-26-21)24(2,3)34-23(20)32)13-29(14)22(31)17-12-15(25)5-7-19(17)30-27-10-11-28-30/h5,7-12,14,16H,4,6,13H2,1-3H3/t14-,16-/m1/s1
PDB

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n/an/a 42n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274918
PNG
(1,1-dimethyl-4-{[(3R,6R)-6-methyl-1- {[3-methyl-2-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cccc(C)c1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C25H27N5O4/c1-15-6-5-7-18(21(15)30-27-12-13-28-30)23(31)29-14-17(9-8-16(29)2)33-22-20-19(10-11-26-22)25(3,4)34-24(20)32/h5-7,10-13,16-17H,8-9,14H2,1-4H3/t16-,17-/m1/s1
PDB

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n/an/a 43n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274935
PNG
(1,1-dimethyl-4-(((3R,6R)-6-methyl-1- (2-(pyrimidin...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccsc1-c1ncccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H24N4O4S/c1-14-5-6-15(31-21-18-17(7-11-27-21)24(2,3)32-23(18)30)13-28(14)22(29)16-8-12-33-19(16)20-25-9-4-10-26-20/h4,7-12,14-15H,5-6,13H2,1-3H3/t14-,15-/m1/s1
PDB

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n/an/a 44n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274911
PNG
(US9556190, Example 2 | US9556190, Example 6)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1c(F)cccc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H24FN5O4/c1-14-7-8-15(33-21-19-16(9-10-26-21)24(2,3)34-23(19)32)13-29(14)22(31)20-17(25)5-4-6-18(20)30-27-11-12-28-30/h4-6,9-12,14-15H,7-8,13H2,1-3H3/t14-,15-/m1/s1
PDB

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n/an/a 44n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274949
PNG
(US9556190, Example 39)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Nc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H26N6O3/c1-15-8-9-16(28-21-20-18(10-11-25-21)24(2,3)33-23(20)32)14-29(15)22(31)17-6-4-5-7-19(17)30-26-12-13-27-30/h4-7,10-13,15-16H,8-9,14H2,1-3H3,(H,25,28)/t15-,16-/m1/s1
PDB

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n/an/a 49n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274914
PNG
(1,1-dimethyl-4-{[(3R,6R)-6-methyl-1- {[5-methyl-2-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(C)ccc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C25H27N5O4/c1-15-5-8-20(30-27-11-12-28-30)18(13-15)23(31)29-14-17(7-6-16(29)2)33-22-21-19(9-10-26-22)25(3,4)34-24(21)32/h5,8-13,16-17H,6-7,14H2,1-4H3/t16-,17-/m1/s1
PDB

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n/an/a 54n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274919
PNG
(4-{[(3R,6R)-1-{[4-chloro-2-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(Cl)cc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H24ClN5O4/c1-14-4-6-16(33-21-20-18(8-9-26-21)24(2,3)34-23(20)32)13-29(14)22(31)17-7-5-15(25)12-19(17)30-27-10-11-28-30/h5,7-12,14,16H,4,6,13H2,1-3H3/t14-,16-/m1/s1
PDB

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n/an/a 54n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274920
PNG
(4-{[(3R,6R)-1-{[4-fluoro-2-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(F)cc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H24FN5O4/c1-14-4-6-16(33-21-20-18(8-9-26-21)24(2,3)34-23(20)32)13-29(14)22(31)17-7-5-15(25)12-19(17)30-27-10-11-28-30/h5,7-12,14,16H,4,6,13H2,1-3H3/t14-,16-/m1/s1
PDB

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n/an/a 59n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274923
PNG
(4-{[(3R,6R)-1-{[2-fluoro-6-(5-methyl- 1,2,4-oxadia...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1c(F)ccnc1-c1noc(C)n1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H24FN5O5/c1-12-5-6-14(33-21-17-15(7-9-27-21)24(3,4)34-23(17)32)11-30(12)22(31)18-16(25)8-10-26-19(18)20-28-13(2)35-29-20/h7-10,12,14H,5-6,11H2,1-4H3/t12-,14-/m1/s1
PDB

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n/an/a 65n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274934
PNG
(4-({(3R,6R)-1-[(5-fluoro-2-pyrimidin- 2-ylphenyl)c...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(F)ccc1-c1ncccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C26H25FN4O4/c1-15-5-7-17(34-23-21-20(9-12-30-23)26(2,3)35-25(21)33)14-31(15)24(32)19-13-16(27)6-8-18(19)22-28-10-4-11-29-22/h4,6,8-13,15,17H,5,7,14H2,1-3H3/t15-,17-/m1/s1
PDB

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n/an/a 72n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274932
PNG
(US9556190, Example 22)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1ncccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C26H26N4O4/c1-16-9-10-17(33-23-21-20(11-14-29-23)26(2,3)34-25(21)32)15-30(16)24(31)19-8-5-4-7-18(19)22-27-12-6-13-28-22/h4-8,11-14,16-17H,9-10,15H2,1-3H3/t16-,17-/m1/s1
PDB

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n/an/a 76n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274924
PNG
(4-{[(3R,6R)-1-{[5-fluoro-2-(5-methyl- 1,2,4-oxadia...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(F)ccc1-c1noc(C)n1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C25H25FN4O5/c1-13-5-7-16(33-22-20-19(9-10-27-22)25(3,4)34-24(20)32)12-30(13)23(31)18-11-15(26)6-8-17(18)21-28-14(2)35-29-21/h6,8-11,13,16H,5,7,12H2,1-4H3/t13-,16-/m1/s1
PDB

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n/an/a 76n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274928
PNG
(4-{[(3R,6R)-1-{[5-fluoro-2-(3-methyl- 1,2,4-oxadia...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(F)ccc1-c1nc(C)no1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C25H25FN4O5/c1-13-5-7-16(33-22-20-19(9-10-27-22)25(3,4)34-24(20)32)12-30(13)23(31)18-11-15(26)6-8-17(18)21-28-14(2)29-35-21/h6,8-11,13,16H,5,7,12H2,1-4H3/t13-,16-/m1/s1
PDB

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n/an/a 90n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274926
PNG
(4-{[(3R,6R)-1-{[3-fluoro-2-(5-methyl- 1,2,4-oxadia...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cccc(F)c1-c1noc(C)n1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C25H25FN4O5/c1-13-8-9-15(33-22-20-17(10-11-27-22)25(3,4)34-24(20)32)12-30(13)23(31)16-6-5-7-18(26)19(16)21-28-14(2)35-29-21/h5-7,10-11,13,15H,8-9,12H2,1-4H3/t13-,15-/m1/s1
PDB

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n/an/a 90n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274927
PNG
(4-{[(3R,6R)-1-{[2-fluoro-6-(3-methyl- 1,2,4-oxadia...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1c(F)cccc1-c1nc(C)no1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C25H25FN4O5/c1-13-8-9-15(33-22-20-17(10-11-27-22)25(3,4)34-24(20)32)12-30(13)23(31)19-16(6-5-7-18(19)26)21-28-14(2)29-35-21/h5-7,10-11,13,15H,8-9,12H2,1-4H3/t13-,15-/m1/s1
PDB

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n/an/a 102n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274936
PNG
(4-({(3R,6R)-1-[(2-fluoro-6-pyrimidin- 2-ylphenyl)c...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1c(F)cccc1-c1ncccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C26H25FN4O4/c1-15-8-9-16(34-23-21-18(10-13-30-23)26(2,3)35-25(21)33)14-31(15)24(32)20-17(6-4-7-19(20)27)22-28-11-5-12-29-22/h4-7,10-13,15-16H,8-9,14H2,1-3H3/t15-,16-/m1/s1
PDB

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n/an/a 109n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274931
PNG
(US9556190, Example 21)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1ncnn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C23H24N6O4/c1-14-8-9-15(32-20-19-17(10-11-24-20)23(2,3)33-22(19)31)12-28(14)21(30)16-6-4-5-7-18(16)29-26-13-25-27-29/h4-7,10-11,13-15H,8-9,12H2,1-3H3/t14-,15-/m1/s1
PDB

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MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274957
PNG
(US9556190, Example 45)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1ncnn1)N(C)c1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H27N7O3/c1-15-9-10-16(29(4)21-20-18(11-12-25-21)24(2,3)34-23(20)33)13-30(15)22(32)17-7-5-6-8-19(17)31-27-14-26-28-31/h5-8,11-12,14-16H,9-10,13H2,1-4H3/t15-,16-/m1/s1
PDB

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n/an/a 127n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274916
PNG
(4-{[(3R,6R)-1-{[3-fluoro-2-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cccc(F)c1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H24FN5O4/c1-14-7-8-15(33-21-19-17(9-10-26-21)24(2,3)34-23(19)32)13-29(14)22(31)16-5-4-6-18(25)20(16)30-27-11-12-28-30/h4-6,9-12,14-15H,7-8,13H2,1-3H3/t14-,15-/m1/s1
PDB

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MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274950
PNG
(US9556190, Example 40)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Nc1nccc2COC(=O)c12
Show InChI InChI=1S/C22H22N6O3/c1-14-6-7-16(26-20-19-15(8-9-23-20)13-31-22(19)30)12-27(14)21(29)17-4-2-3-5-18(17)28-24-10-11-25-28/h2-5,8-11,14,16H,6-7,12-13H2,1H3,(H,23,26)/t14-,16-/m1/s1
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n/an/a 136n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274937
PNG
(4-({(3R,6R)-1-[(3-fluoro-2-pyrimidin- 2-ylphenyl)c...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cccc(F)c1-c1ncccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C26H25FN4O4/c1-15-8-9-16(34-23-21-18(10-13-30-23)26(2,3)35-25(21)33)14-31(15)24(32)17-6-4-7-19(27)20(17)22-28-11-5-12-29-22/h4-7,10-13,15-16H,8-9,14H2,1-3H3/t15-,16-/m1/s1
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n/an/a 139n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274921
PNG
(4-{[(3R,6R)-1-{[4-methoxy-2-(2H- 1,2,3-triazol-2-y...)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc3c2C(=O)OC3(C)C)c(c1)-n1nccn1
Show InChI InChI=1S/C25H27N5O5/c1-15-5-6-17(34-22-21-19(9-10-26-22)25(2,3)35-24(21)32)14-29(15)23(31)18-8-7-16(33-4)13-20(18)30-27-11-12-28-30/h7-13,15,17H,5-6,14H2,1-4H3/t15-,17-/m1/s1
PDB

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n/an/a 147n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274948
PNG
(US9556190, Example 38)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C25H26N4O4/c1-16-11-12-17(32-21-10-6-8-19-22(21)24(31)33-25(19,2)3)15-28(16)23(30)18-7-4-5-9-20(18)29-26-13-14-27-29/h4-10,13-14,16-17H,11-12,15H2,1-3H3/t16-,17-/m1/s1
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n/an/a 169n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274922
PNG
(4-{[(3R,6R)-1-{[6-methoxy-2-(2H- 1,2,3-triazol-2-y...)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc3c2C(=O)OC3(C)C)c(n1)-n1nccn1
Show InChI InChI=1S/C24H26N6O5/c1-14-5-6-15(34-21-19-17(9-10-25-21)24(2,3)35-23(19)32)13-29(14)22(31)16-7-8-18(33-4)28-20(16)30-26-11-12-27-30/h7-12,14-15H,5-6,13H2,1-4H3/t14-,15-/m1/s1
PDB

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n/an/a 195n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274925
PNG
(4-{[(3R,6R)-1-{[4-fluoro-2-(5-methyl- 1,2,4-oxadia...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(F)cc1-c1noc(C)n1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C25H25FN4O5/c1-13-5-7-16(33-22-20-19(9-10-27-22)25(3,4)34-24(20)32)12-30(13)23(31)17-8-6-15(26)11-18(17)21-28-14(2)35-29-21/h6,8-11,13,16H,5,7,12H2,1-4H3/t13-,16-/m1/s1
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n/an/a 232n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274929
PNG
(4-{[(3R,6R)-1-{[4-fluoro-2-(3-methyl- 1,2,4-oxadia...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(F)cc1-c1nc(C)no1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C25H25FN4O5/c1-13-5-7-16(33-22-20-19(9-10-27-22)25(3,4)34-24(20)32)12-30(13)23(31)17-8-6-15(26)11-18(17)21-28-14(2)29-35-21/h6,8-11,13,16H,5,7,12H2,1-4H3/t13-,16-/m1/s1
PDB

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n/an/a 382n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274933
PNG
(4-({(3R,6R)-1-[(4-fluoro-2-pyrimidin- 2-ylphenyl)c...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(F)cc1-c1ncccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C26H25FN4O4/c1-15-5-7-17(34-23-21-20(9-12-30-23)26(2,3)35-25(21)33)14-31(15)24(32)18-8-6-16(27)13-19(18)22-28-10-4-11-29-22/h4,6,8-13,15,17H,5,7,14H2,1-3H3/t15-,17-/m1/s1
PDB

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n/an/a 420n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274956
PNG
(US9556190, Example 44)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccsc1-c1ncccn1)Nc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H25N5O3S/c1-14-5-6-15(28-20-18-17(7-11-27-20)24(2,3)32-23(18)31)13-29(14)22(30)16-8-12-33-19(16)21-25-9-4-10-26-21/h4,7-12,14-15H,5-6,13H2,1-3H3,(H,27,28)/t14-,15-/m1/s1
PDB

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n/an/a 1.00E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274941
PNG
(1-[2-({(2R,5R)-2- methyl-5-[(1-oxo- 1,3-dihydrofur...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C1(CC1)C#N)Oc1nccc2C(=O)OCc12
Show InChI InChI=1S/C24H23N3O4/c1-15-6-7-16(31-21-19-13-30-23(29)17(19)8-11-26-21)12-27(15)22(28)18-4-2-3-5-20(18)24(14-25)9-10-24/h2-5,8,11,15-16H,6-7,9-10,12-13H2,1H3/t15-,16-/m1/s1
PDB

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n/an/a 1.78E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274914
PNG
(1,1-dimethyl-4-{[(3R,6R)-6-methyl-1- {[5-methyl-2-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(C)ccc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C25H27N5O4/c1-15-5-8-20(30-27-11-12-28-30)18(13-15)23(31)29-14-17(7-6-16(29)2)33-22-21-19(9-10-26-22)25(3,4)34-24(21)32/h5,8-13,16-17H,6-7,14H2,1-4H3/t16-,17-/m1/s1
PDB

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n/an/a 2.51E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274911
PNG
(US9556190, Example 2 | US9556190, Example 6)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1c(F)cccc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H24FN5O4/c1-14-7-8-15(33-21-19-16(9-10-26-21)24(2,3)34-23(19)32)13-29(14)22(31)20-17(25)5-4-6-18(20)30-27-11-12-28-30/h4-6,9-12,14-15H,7-8,13H2,1-3H3/t14-,15-/m1/s1
PDB

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n/an/a 2.71E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274952
PNG
(1,1-dimethyl-4- ({(3R,6R)-6-methyl- 1-[(2-pyrimidi...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1ncccn1)Nc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C26H27N5O3/c1-16-9-10-17(30-23-21-20(11-14-29-23)26(2,3)34-25(21)33)15-31(16)24(32)19-8-5-4-7-18(19)22-27-12-6-13-28-22/h4-8,11-14,16-17H,9-10,15H2,1-3H3,(H,29,30)/t16-,17-/m1/s1
PDB

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n/an/a 2.86E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274918
PNG
(1,1-dimethyl-4-{[(3R,6R)-6-methyl-1- {[3-methyl-2-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cccc(C)c1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C25H27N5O4/c1-15-6-5-7-18(21(15)30-27-12-13-28-30)23(31)29-14-17(9-8-16(29)2)33-22-20-19(10-11-26-22)25(3,4)34-24(20)32/h5-7,10-13,16-17H,8-9,14H2,1-4H3/t16-,17-/m1/s1
PDB

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n/an/a 3.09E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274946
PNG
(4-({(3R,6R)-6-methyl- 1-[(2-pyrimidin- 2-ylphenyl)...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1ncccn1)Oc1nccc2C(=O)OCc12
Show InChI InChI=1S/C24H22N4O4/c1-15-7-8-16(32-22-20-14-31-24(30)19(20)9-12-27-22)13-28(15)23(29)18-6-3-2-5-17(18)21-25-10-4-11-26-21/h2-6,9-12,15-16H,7-8,13-14H2,1H3/t15-,16-/m1/s1
PDB

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n/an/a 3.10E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274939
PNG
(US9556190, Example 29)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccsc1-n1nccn1)Oc1nccc2C(=O)OCc12
Show InChI InChI=1S/C20H19N5O4S/c1-12-2-3-13(29-17-16-11-28-20(27)14(16)4-6-21-17)10-24(12)18(26)15-5-9-30-19(15)25-22-7-8-23-25/h4-9,12-13H,2-3,10-11H2,1H3/t12-,13-/m1/s1
PDB

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n/an/a 3.16E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274932
PNG
(US9556190, Example 22)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1ncccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C26H26N4O4/c1-16-9-10-17(33-23-21-20(11-14-29-23)26(2,3)34-25(21)32)15-30(16)24(31)19-8-5-4-7-18(19)22-27-12-6-13-28-22/h4-8,11-14,16-17H,9-10,15H2,1-3H3/t16-,17-/m1/s1
PDB

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n/an/a 3.26E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274912
PNG
(4-{[(3R,6R)-1-{[5-chloro-2-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(Cl)ccc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H24ClN5O4/c1-14-4-6-16(33-21-20-18(8-9-26-21)24(2,3)34-23(20)32)13-29(14)22(31)17-12-15(25)5-7-19(17)30-27-10-11-28-30/h5,7-12,14,16H,4,6,13H2,1-3H3/t14-,16-/m1/s1
PDB

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n/an/a 3.74E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274919
PNG
(4-{[(3R,6R)-1-{[4-chloro-2-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(Cl)cc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H24ClN5O4/c1-14-4-6-16(33-21-20-18(8-9-26-21)24(2,3)34-23(20)32)13-29(14)22(31)17-7-5-15(25)12-19(17)30-27-10-11-28-30/h5,7-12,14,16H,4,6,13H2,1-3H3/t14-,16-/m1/s1
PDB

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n/an/a 3.74E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274751
PNG
(US9556190, Example 1 | US9556190, Example 28)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H25N5O4/c1-15-8-9-16(32-21-20-18(10-11-25-21)24(2,3)33-23(20)31)14-28(15)22(30)17-6-4-5-7-19(17)29-26-12-13-27-29/h4-7,10-13,15-16H,8-9,14H2,1-3H3/t15-,16-/m1/s1
PDB

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n/an/a 4.67E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274949
PNG
(US9556190, Example 39)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Nc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H26N6O3/c1-15-8-9-16(28-21-20-18(10-11-25-21)24(2,3)33-23(20)32)14-29(15)22(31)17-6-4-5-7-19(17)30-26-12-13-27-30/h4-7,10-13,15-16H,8-9,14H2,1-3H3,(H,25,28)/t15-,16-/m1/s1
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n/an/a 5.88E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274947
PNG
(4-({(3R,6R)-6-methyl- 1-[(2-pyrimidin- 2-ylthiophe...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccsc1-c1ncccn1)Oc1nccc2C(=O)OCc12
Show InChI InChI=1S/C22H20N4O4S/c1-13-3-4-14(30-20-17-12-29-22(28)15(17)5-9-25-20)11-26(13)21(27)16-6-10-31-18(16)19-23-7-2-8-24-19/h2,5-10,13-14H,3-4,11-12H2,1H3/t13-,14-/m1/s1
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n/an/a 6.16E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274959
PNG
(US9556190, Example 47)
Show SMILES C[C@H]1OC(=O)c2c1ccnc2N(C)[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C24H26N6O3/c1-15-8-9-17(28(3)22-21-18(10-11-25-22)16(2)33-24(21)32)14-29(15)23(31)19-6-4-5-7-20(19)30-26-12-13-27-30/h4-7,10-13,15-17H,8-9,14H2,1-3H3/t15-,16-,17-/m1/s1
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n/an/a 7.26E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274751
PNG
(US9556190, Example 1 | US9556190, Example 28)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H25N5O4/c1-15-8-9-16(32-21-20-18(10-11-25-21)24(2,3)33-23(20)31)14-28(15)22(30)17-6-4-5-7-19(17)29-26-12-13-27-29/h4-7,10-13,15-16H,8-9,14H2,1-3H3/t15-,16-/m1/s1
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n/an/a 8.29E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274942
PNG
(4-{[(3R,6R)-1-{[4- fluoro-2-(2H-1,2,3- triazol-2-y...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(F)cc1-n1nccn1)Oc1nccc2C(=O)OCc12
Show InChI InChI=1S/C22H20FN5O4/c1-13-2-4-15(32-20-18-12-31-22(30)16(18)6-7-24-20)11-27(13)21(29)17-5-3-14(23)10-19(17)28-25-8-9-26-28/h3,5-10,13,15H,2,4,11-12H2,1H3/t13-,15-/m1/s1
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n/an/a 8.29E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274935
PNG
(1,1-dimethyl-4-(((3R,6R)-6-methyl-1- (2-(pyrimidin...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccsc1-c1ncccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H24N4O4S/c1-14-5-6-15(31-21-18-17(7-11-27-21)24(2,3)32-23(18)30)13-28(14)22(29)16-8-12-33-19(16)20-25-9-4-10-26-20/h4,7-12,14-15H,5-6,13H2,1-3H3/t14-,15-/m1/s1
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n/an/a 9.11E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274957
PNG
(US9556190, Example 45)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1ncnn1)N(C)c1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H27N7O3/c1-15-9-10-16(29(4)21-20-18(11-12-25-21)24(2,3)34-23(20)33)13-30(15)22(32)17-7-5-6-8-19(17)31-27-14-26-28-31/h5-8,11-12,14-16H,9-10,13H2,1-4H3/t15-,16-/m1/s1
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n/an/a 9.33E+3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274930
PNG
(US9556190, Example 20)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccsc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C22H23N5O4S/c1-13-4-5-14(30-18-17-16(6-8-23-18)22(2,3)31-21(17)29)12-26(13)19(28)15-7-11-32-20(15)27-24-9-10-25-27/h6-11,13-14H,4-5,12H2,1-3H3/t13-,14-/m1/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274953
PNG
(1,1-dimethyl-4- {[(3R,6R)-6-methyl- 1-{[2-(2H-1,2,...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccsc1-n1nccn1)Nc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C22H24N6O3S/c1-13-4-5-14(26-18-17-16(6-8-23-18)22(2,3)31-21(17)30)12-27(13)19(29)15-7-11-32-20(15)28-24-9-10-25-28/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,26)/t13-,14-/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274913
PNG
(4-{[(3R,6R)-1-{[5-fluoro-2-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(F)ccc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H24FN5O4/c1-14-4-6-16(33-21-20-18(8-9-26-21)24(2,3)34-23(20)32)13-29(14)22(31)17-12-15(25)5-7-19(17)30-27-10-11-28-30/h5,7-12,14,16H,4,6,13H2,1-3H3/t14-,16-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274933
PNG
(4-({(3R,6R)-1-[(4-fluoro-2-pyrimidin- 2-ylphenyl)c...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(F)cc1-c1ncccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C26H25FN4O4/c1-15-5-7-17(34-23-21-20(9-12-30-23)26(2,3)35-25(21)33)14-31(15)24(32)18-8-6-16(27)13-19(18)22-28-10-4-11-29-22/h4,6,8-13,15,17H,5,7,14H2,1-3H3/t15-,17-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274936
PNG
(4-({(3R,6R)-1-[(2-fluoro-6-pyrimidin- 2-ylphenyl)c...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1c(F)cccc1-c1ncccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C26H25FN4O4/c1-15-8-9-16(34-23-21-18(10-13-30-23)26(2,3)35-25(21)33)14-31(15)24(32)20-17(6-4-7-19(20)27)22-28-11-5-12-29-22/h4-7,10-13,15-16H,8-9,14H2,1-3H3/t15-,16-/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274950
PNG
(US9556190, Example 40)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Nc1nccc2COC(=O)c12
Show InChI InChI=1S/C22H22N6O3/c1-14-6-7-16(26-20-19-15(8-9-23-20)13-31-22(19)30)12-27(14)21(29)17-4-2-3-5-18(17)28-24-10-11-25-28/h2-5,8-11,14,16H,6-7,12-13H2,1H3,(H,23,26)/t14-,16-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274945
PNG
(US9556190, Example 35)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cscc1-c1ncccn1)Oc1nccc2C(=O)OCc12
Show InChI InChI=1S/C22H20N4O4S/c1-13-3-4-14(30-20-16-10-29-22(28)15(16)5-8-25-20)9-26(13)21(27)18-12-31-11-17(18)19-23-6-2-7-24-19/h2,5-8,11-14H,3-4,9-10H2,1H3/t13-,14-/m1/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274958
PNG
(US9556190, Example 46)
Show SMILES C[C@@H]1OC(=O)c2c1ccnc2N(C)[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C24H26N6O3/c1-15-8-9-17(28(3)22-21-18(10-11-25-22)16(2)33-24(21)32)14-29(15)23(31)19-6-4-5-7-20(19)30-26-12-13-27-30/h4-7,10-13,15-17H,8-9,14H2,1-3H3/t15-,16+,17-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274916
PNG
(4-{[(3R,6R)-1-{[3-fluoro-2-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cccc(F)c1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H24FN5O4/c1-14-7-8-15(33-21-19-17(9-10-26-21)24(2,3)34-23(19)32)13-29(14)22(31)16-5-4-6-18(25)20(16)30-27-11-12-28-30/h4-6,9-12,14-15H,7-8,13H2,1-3H3/t14-,15-/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274921
PNG
(4-{[(3R,6R)-1-{[4-methoxy-2-(2H- 1,2,3-triazol-2-y...)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc3c2C(=O)OC3(C)C)c(c1)-n1nccn1
Show InChI InChI=1S/C25H27N5O5/c1-15-5-6-17(34-22-21-19(9-10-26-22)25(2,3)35-24(21)32)14-29(15)23(31)18-8-7-16(33-4)13-20(18)30-27-11-12-28-30/h7-13,15,17H,5-6,14H2,1-4H3/t15-,17-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274922
PNG
(4-{[(3R,6R)-1-{[6-methoxy-2-(2H- 1,2,3-triazol-2-y...)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc3c2C(=O)OC3(C)C)c(n1)-n1nccn1
Show InChI InChI=1S/C24H26N6O5/c1-14-5-6-15(34-21-19-17(9-10-25-21)24(2,3)35-23(19)32)13-29(14)22(31)16-7-8-18(33-4)28-20(16)30-26-11-12-27-30/h7-12,14-15H,5-6,13H2,1-4H3/t14-,15-/m1/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274948
PNG
(US9556190, Example 38)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C25H26N4O4/c1-16-11-12-17(32-21-10-6-8-19-22(21)24(31)33-25(19,2)3)15-28(16)23(30)18-7-4-5-9-20(18)29-26-13-14-27-29/h4-10,13-14,16-17H,11-12,15H2,1-3H3/t16-,17-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274920
PNG
(4-{[(3R,6R)-1-{[4-fluoro-2-(2H-1,2,3- triazol-2-yl...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(F)cc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H24FN5O4/c1-14-4-6-16(33-21-20-18(8-9-26-21)24(2,3)34-23(20)32)13-29(14)22(31)17-7-5-15(25)12-19(17)30-27-10-11-28-30/h5,7-12,14,16H,4,6,13H2,1-3H3/t14-,16-/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274943
PNG
(4-{[(3R,6R)-6- methyl- 1-({2-[(methyl- sulfonyl)me...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(F)cc1CS(C)(=O)=O)Oc1nccc2C(=O)OCc12
Show InChI InChI=1S/C22H23FN2O6S/c1-13-3-5-16(31-20-19-11-30-22(27)18(19)7-8-24-20)10-25(13)21(26)17-6-4-15(23)9-14(17)12-32(2,28)29/h4,6-9,13,16H,3,5,10-12H2,1-2H3/t13-,16-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274911
PNG
(US9556190, Example 2 | US9556190, Example 6)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1c(F)cccc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H24FN5O4/c1-14-7-8-15(33-21-19-16(9-10-26-21)24(2,3)34-23(19)32)13-29(14)22(31)20-17(25)5-4-6-18(20)30-27-11-12-28-30/h4-6,9-12,14-15H,7-8,13H2,1-3H3/t14-,15-/m1/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274926
PNG
(4-{[(3R,6R)-1-{[3-fluoro-2-(5-methyl- 1,2,4-oxadia...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cccc(F)c1-c1noc(C)n1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C25H25FN4O5/c1-13-8-9-15(33-22-20-17(10-11-27-22)25(3,4)34-24(20)32)12-30(13)23(31)16-6-5-7-18(26)19(16)21-28-14(2)35-29-21/h5-7,10-11,13,15H,8-9,12H2,1-4H3/t13-,15-/m1/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274927
PNG
(4-{[(3R,6R)-1-{[2-fluoro-6-(3-methyl- 1,2,4-oxadia...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1c(F)cccc1-c1nc(C)no1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C25H25FN4O5/c1-13-8-9-15(33-22-20-17(10-11-27-22)25(3,4)34-24(20)32)12-30(13)23(31)19-16(6-5-7-18(19)26)21-28-14(2)29-35-21/h5-7,10-11,13,15H,8-9,12H2,1-4H3/t13-,15-/m1/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274944
PNG
(4-{[(3R,6R)-6- methyl-1- {[2-(2H-tetrazol-2- yl)ph...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1ncnn1)Oc1nccc2C(=O)OCc12
Show InChI InChI=1S/C21H20N6O4/c1-13-6-7-14(31-19-17-11-30-21(29)15(17)8-9-22-19)10-26(13)20(28)16-4-2-3-5-18(16)27-24-12-23-25-27/h2-5,8-9,12-14H,6-7,10-11H2,1H3/t13-,14-/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274951
PNG
(US9556190, Example 41)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1ncnn1)Nc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C23H25N7O3/c1-14-8-9-15(27-20-19-17(10-11-24-20)23(2,3)33-22(19)32)12-29(14)21(31)16-6-4-5-7-18(16)30-26-13-25-28-30/h4-7,10-11,13-15H,8-9,12H2,1-3H3,(H,24,27)/t14-,15-/m1/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274923
PNG
(4-{[(3R,6R)-1-{[2-fluoro-6-(5-methyl- 1,2,4-oxadia...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1c(F)ccnc1-c1noc(C)n1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C24H24FN5O5/c1-12-5-6-14(33-21-17-15(7-9-27-21)24(3,4)34-23(17)32)11-30(12)22(31)18-16(25)8-10-26-19(18)20-28-13(2)35-29-20/h7-10,12,14H,5-6,11H2,1-4H3/t12-,14-/m1/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274924
PNG
(4-{[(3R,6R)-1-{[5-fluoro-2-(5-methyl- 1,2,4-oxadia...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(F)ccc1-c1noc(C)n1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C25H25FN4O5/c1-13-5-7-16(33-22-20-19(9-10-27-22)25(3,4)34-24(20)32)12-30(13)23(31)18-11-15(26)6-8-17(18)21-28-14(2)35-29-21/h6,8-11,13,16H,5,7,12H2,1-4H3/t13-,16-/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274929
PNG
(4-{[(3R,6R)-1-{[4-fluoro-2-(3-methyl- 1,2,4-oxadia...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(F)cc1-c1nc(C)no1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C25H25FN4O5/c1-13-5-7-16(33-22-20-19(9-10-27-22)25(3,4)34-24(20)32)12-30(13)23(31)17-8-6-15(26)11-18(17)21-28-14(2)29-35-21/h6,8-11,13,16H,5,7,12H2,1-4H3/t13-,16-/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274931
PNG
(US9556190, Example 21)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1ncnn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C23H24N6O4/c1-14-8-9-15(32-20-19-17(10-11-24-20)23(2,3)33-22(19)31)12-28(14)21(30)16-6-4-5-7-18(16)29-26-13-25-27-29/h4-7,10-11,13-15H,8-9,12H2,1-3H3/t14-,15-/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274934
PNG
(4-({(3R,6R)-1-[(5-fluoro-2-pyrimidin- 2-ylphenyl)c...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(F)ccc1-c1ncccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C26H25FN4O4/c1-15-5-7-17(34-23-21-20(9-12-30-23)26(2,3)35-25(21)33)14-31(15)24(32)19-13-16(27)6-8-18(19)22-28-10-4-11-29-22/h4,6,8-13,15,17H,5,7,14H2,1-3H3/t15-,17-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


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


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274937
PNG
(4-({(3R,6R)-1-[(3-fluoro-2-pyrimidin- 2-ylphenyl)c...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cccc(F)c1-c1ncccn1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C26H25FN4O4/c1-15-8-9-16(34-23-21-18(10-13-30-23)26(2,3)35-25(21)33)14-31(15)24(32)17-6-4-7-19(27)20(17)22-28-11-5-12-29-22/h4-7,10-13,15-16H,8-9,14H2,1-3H3/t15-,16-/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274940
PNG
(4-{[(3R,6R)-6- methyl-1- {[4-(2H-1,2,3- triazol-2-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cscc1-n1nccn1)Oc1nccc2C(=O)OCc12
Show InChI InChI=1S/C20H19N5O4S/c1-12-2-3-13(29-18-15-9-28-20(27)14(15)4-5-21-18)8-24(12)19(26)16-10-30-11-17(16)25-22-6-7-23-25/h4-7,10-13H,2-3,8-9H2,1H3/t12-,13-/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274925
PNG
(4-{[(3R,6R)-1-{[4-fluoro-2-(5-methyl- 1,2,4-oxadia...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(F)cc1-c1noc(C)n1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C25H25FN4O5/c1-13-5-7-16(33-22-20-19(9-10-27-22)25(3,4)34-24(20)32)12-30(13)23(31)17-8-6-15(26)11-18(17)21-28-14(2)35-29-21/h6,8-11,13,16H,5,7,12H2,1-4H3/t13-,16-/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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


(Homo sapiens (Human))
BDBM274928
PNG
(4-{[(3R,6R)-1-{[5-fluoro-2-(3-methyl- 1,2,4-oxadia...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(F)ccc1-c1nc(C)no1)Oc1nccc2c1C(=O)OC2(C)C
Show InChI InChI=1S/C25H25FN4O5/c1-13-5-7-16(33-22-20-19(9-10-27-22)25(3,4)34-24(20)32)12-30(13)23(31)18-11-15(26)6-8-17(18)21-28-14(2)29-35-21/h6,8-11,13,16H,5,7,12H2,1-4H3/t13-,16-/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with t...


US Patent US9556190 (2017)

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