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Patent code US10214535

Compile Data Set for Download or QSAR
Found 32 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))
BDBM357847
PNG
(2-{[(3R,6S)-6-(hydroxymethyl)- 1-{[2-(2H-1,2,3-tri...)
Show SMILES Cc1c(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C#N
Show InChI InChI=1S/C22H22N6O3/c1-15-16(12-23)8-9-24-21(15)31-18-7-6-17(14-29)27(13-18)22(30)19-4-2-3-5-20(19)28-25-10-11-26-28/h2-5,8-11,17-18,29H,6-7,13-14H2,1H3/t17-,18+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357851
PNG
(2-{[(3R,6S)-6-(hydroxymethyl)- 1-{[2-(2,2,2-triflu...)
Show SMILES COc1c(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2cccnc2OCC(F)(F)F)nccc1C#N
Show InChI InChI=1S/C21H21F3N4O5/c1-31-17-13(9-25)6-8-27-19(17)33-15-5-4-14(11-29)28(10-15)20(30)16-3-2-7-26-18(16)32-12-21(22,23)24/h2-3,6-8,14-15,29H,4-5,10-12H2,1H3/t14-,15+/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357848
PNG
(2-{[(3R,6S)-6-(hydroxymethyl)- 1-{[2-(2H-1,2,3-tri...)
Show SMILES COc1c(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C#N
Show InChI InChI=1S/C22H22N6O4/c1-31-20-15(12-23)8-9-24-21(20)32-17-7-6-16(14-29)27(13-17)22(30)18-4-2-3-5-19(18)28-25-10-11-26-28/h2-5,8-11,16-17,29H,6-7,13-14H2,1H3/t16-,17+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357850
PNG
(US10214535, Example 10)
Show SMILES CCOc1ccccc1C(=O)N1C[C@@H](CC[C@H]1CO)Oc1nccc(C#N)c1OC
Show InChI InChI=1S/C22H25N3O5/c1-3-29-19-7-5-4-6-18(19)22(27)25-13-17(9-8-16(25)14-26)30-21-20(28-2)15(12-23)10-11-24-21/h4-7,10-11,16-17,26H,3,8-9,13-14H2,1-2H3/t16-,17+/m0/s1
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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 th...


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357854
PNG
(2-{[(3R,6S)-(hydroxymethyl)- 1-{[2-(trifluorometho...)
Show SMILES COc1c(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2ccccc2OC(F)(F)F)nccc1C#N
Show InChI InChI=1S/C21H20F3N3O5/c1-30-18-13(10-25)8-9-26-19(18)31-15-7-6-14(12-28)27(11-15)20(29)16-4-2-3-5-17(16)32-21(22,23)24/h2-5,8-9,14-15,28H,6-7,11-12H2,1H3/t14-,15+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357843
PNG
(2-{[(3R,6S)-6-(hydroxymethyl)- 1-{[2-(2H-1,2,3-tri...)
Show SMILES OC[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccn1)C#N
Show InChI InChI=1S/C21H20N6O3/c22-12-15-7-8-23-20(11-15)30-17-6-5-16(14-28)26(13-17)21(29)18-3-1-2-4-19(18)27-24-9-10-25-27/h1-4,7-11,16-17,28H,5-6,13-14H2/t16-,17+/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357845
PNG
(US10214535, Example 5 | [(2S,5R)-5-[(4-methylpyrid...)
Show SMILES Cc1ccnc(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2ccccc2-n2nccn2)c1
Show InChI InChI=1S/C21H23N5O3/c1-15-8-9-22-20(12-15)29-17-7-6-16(14-27)25(13-17)21(28)18-4-2-3-5-19(18)26-23-10-11-24-26/h2-5,8-12,16-17,27H,6-7,13-14H2,1H3/t16-,17+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357842
PNG
(US10214535, Example 2)
Show SMILES CC1(C)OC(=O)c2c1ccnc2O[C@@H]1CC[C@@H](CO)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C24H25N5O5/c1-24(2)18-9-10-25-21(20(18)23(32)34-24)33-16-8-7-15(14-30)28(13-16)22(31)17-5-3-4-6-19(17)29-26-11-12-27-29/h3-6,9-12,15-16,30H,7-8,13-14H2,1-2H3/t15-,16+/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357856
PNG
(2-{[(3R,6S)-6-(1-hydrox-1- methylethyl)-1-{[2-(2H-...)
Show SMILES Cc1c(O[C@@H]2CC[C@H](N(C2)C(=O)c2ccccc2-n2nccn2)C(C)(C)O)nccc1C#N
Show InChI InChI=1S/C24H26N6O3/c1-16-17(14-25)10-11-26-22(16)33-18-8-9-21(24(2,3)32)29(15-18)23(31)19-6-4-5-7-20(19)30-27-12-13-28-30/h4-7,10-13,18,21,32H,8-9,15H2,1-3H3/t18-,21+/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357852
PNG
(2-{[(3R,6S)-6-(hydroxymethyl)- 1-{[2-(1-methyletho...)
Show SMILES COc1c(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2cccnc2OC(C)C)nccc1C#N
Show InChI InChI=1S/C22H26N4O5/c1-14(2)30-20-18(5-4-9-24-20)22(28)26-12-17(7-6-16(26)13-27)31-21-19(29-3)15(11-23)8-10-25-21/h4-5,8-10,14,16-17,27H,6-7,12-13H2,1-3H3/t16-,17+/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357855
PNG
(US10214535, Example 15)
Show SMILES CC(C)(O)[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccn1)C#N
Show InChI InChI=1S/C23H24N6O3/c1-23(2,31)20-8-7-17(32-21-13-16(14-24)9-10-25-21)15-28(20)22(30)18-5-3-4-6-19(18)29-26-11-12-27-29/h3-6,9-13,17,20,31H,7-8,15H2,1-2H3/t17-,20+/m1/s1
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n/an/a 31n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357853
PNG
(2-{[(3R,6S)-1-{[2- (difluoromethoxy)phenyl] carbon...)
Show SMILES COc1c(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2ccccc2OC(F)F)nccc1C#N
Show InChI InChI=1S/C21H21F2N3O5/c1-29-18-13(10-24)8-9-25-19(18)30-15-7-6-14(12-27)26(11-15)20(28)16-4-2-3-5-17(16)31-21(22)23/h2-5,8-9,14-15,21,27H,6-7,11-12H2,1H3/t14-,15+/m0/s1
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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 th...


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357844
PNG
(US10214535, Example 4 | methyl 2-cyano-6-{[(3R,6S)...)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2ccccc2-n2nccn2)cccc1C#N
Show InChI InChI=1S/C24H23N5O5/c1-33-24(32)22-16(13-25)5-4-8-21(22)34-18-10-9-17(15-30)28(14-18)23(31)19-6-2-3-7-20(19)29-26-11-12-27-29/h2-8,11-12,17-18,30H,9-10,14-15H2,1H3/t17-,18+/m0/s1
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n/an/a 49n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357846
PNG
(US10214535, Example 6 | [(2S,5R)-5-{[4-(2,2- diflu...)
Show SMILES OC[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(OCC(F)F)ccn1
Show InChI InChI=1S/C22H23F2N5O4/c23-20(24)14-32-16-7-8-25-21(11-16)33-17-6-5-15(13-30)28(12-17)22(31)18-3-1-2-4-19(18)29-26-9-10-27-29/h1-4,7-11,15,17,20,30H,5-6,12-14H2/t15-,17+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357849
PNG
(US10214535, Example 9 | [(2S,5R)-5-[(4-methylpyrid...)
Show SMILES COc1ccnc(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2ccccc2-n2nccn2)c1
Show InChI InChI=1S/C21H23N5O4/c1-29-16-8-9-22-20(12-16)30-17-7-6-15(14-27)25(13-17)21(28)18-4-2-3-5-19(18)26-23-10-11-24-26/h2-5,8-12,15,17,27H,6-7,13-14H2,1H3/t15-,17+/m0/s1
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n/an/a 68n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357841
PNG
(US10214535, Example 1)
Show SMILES COc1cccc(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2ccccc2-n2nccn2)c1C(O)=O
Show InChI InChI=1S/C23H24N4O6/c1-32-19-7-4-8-20(21(19)23(30)31)33-16-10-9-15(14-28)26(13-16)22(29)17-5-2-3-6-18(17)27-24-11-12-25-27/h2-8,11-12,15-16,28H,9-10,13-14H2,1H3,(H,30,31)/t15-,16+/m0/s1
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n/an/a 198n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357856
PNG
(2-{[(3R,6S)-6-(1-hydrox-1- methylethyl)-1-{[2-(2H-...)
Show SMILES Cc1c(O[C@@H]2CC[C@H](N(C2)C(=O)c2ccccc2-n2nccn2)C(C)(C)O)nccc1C#N
Show InChI InChI=1S/C24H26N6O3/c1-16-17(14-25)10-11-26-22(16)33-18-8-9-21(24(2,3)32)29(15-18)23(31)19-6-4-5-7-20(19)30-27-12-13-28-30/h4-7,10-13,18,21,32H,8-9,15H2,1-3H3/t18-,21+/m1/s1
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n/an/a 1.33E+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 th...


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357845
PNG
(US10214535, Example 5 | [(2S,5R)-5-[(4-methylpyrid...)
Show SMILES Cc1ccnc(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2ccccc2-n2nccn2)c1
Show InChI InChI=1S/C21H23N5O3/c1-15-8-9-22-20(12-15)29-17-7-6-16(14-27)25(13-17)21(28)18-4-2-3-5-19(18)26-23-10-11-24-26/h2-5,8-12,16-17,27H,6-7,13-14H2,1H3/t16-,17+/m0/s1
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n/an/a 1.71E+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 th...


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357847
PNG
(2-{[(3R,6S)-6-(hydroxymethyl)- 1-{[2-(2H-1,2,3-tri...)
Show SMILES Cc1c(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C#N
Show InChI InChI=1S/C22H22N6O3/c1-15-16(12-23)8-9-24-21(15)31-18-7-6-17(14-29)27(13-18)22(30)19-4-2-3-5-20(19)28-25-10-11-26-28/h2-5,8-11,17-18,29H,6-7,13-14H2,1H3/t17-,18+/m0/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 th...


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357848
PNG
(2-{[(3R,6S)-6-(hydroxymethyl)- 1-{[2-(2H-1,2,3-tri...)
Show SMILES COc1c(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C#N
Show InChI InChI=1S/C22H22N6O4/c1-31-20-15(12-23)8-9-24-21(20)32-17-7-6-16(14-29)27(13-17)22(30)18-4-2-3-5-19(18)28-25-10-11-26-28/h2-5,8-11,16-17,29H,6-7,13-14H2,1H3/t16-,17+/m0/s1
PDB

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n/an/a 2.03E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357851
PNG
(2-{[(3R,6S)-6-(hydroxymethyl)- 1-{[2-(2,2,2-triflu...)
Show SMILES COc1c(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2cccnc2OCC(F)(F)F)nccc1C#N
Show InChI InChI=1S/C21H21F3N4O5/c1-31-17-13(9-25)6-8-27-19(17)33-15-5-4-14(11-29)28(10-15)20(30)16-3-2-7-26-18(16)32-12-21(22,23)24/h2-3,6-8,14-15,29H,4-5,10-12H2,1H3/t14-,15+/m0/s1
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n/an/a 4.08E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357849
PNG
(US10214535, Example 9 | [(2S,5R)-5-[(4-methylpyrid...)
Show SMILES COc1ccnc(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2ccccc2-n2nccn2)c1
Show InChI InChI=1S/C21H23N5O4/c1-29-16-8-9-22-20(12-16)30-17-7-6-15(14-27)25(13-17)21(28)18-4-2-3-5-19(18)26-23-10-11-24-26/h2-5,8-12,15,17,27H,6-7,13-14H2,1H3/t15-,17+/m0/s1
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n/an/a 9.89E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357853
PNG
(2-{[(3R,6S)-1-{[2- (difluoromethoxy)phenyl] carbon...)
Show SMILES COc1c(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2ccccc2OC(F)F)nccc1C#N
Show InChI InChI=1S/C21H21F2N3O5/c1-29-18-13(10-24)8-9-25-19(18)30-15-7-6-14(12-27)26(11-15)20(28)16-4-2-3-5-17(16)31-21(22)23/h2-5,8-9,14-15,21,27H,6-7,11-12H2,1H3/t14-,15+/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357846
PNG
(US10214535, Example 6 | [(2S,5R)-5-{[4-(2,2- diflu...)
Show SMILES OC[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(OCC(F)F)ccn1
Show InChI InChI=1S/C22H23F2N5O4/c23-20(24)14-32-16-7-8-25-21(11-16)33-17-6-5-15(13-30)28(12-17)22(31)18-3-1-2-4-19(18)29-26-9-10-27-29/h1-4,7-11,15,17,20,30H,5-6,12-14H2/t15-,17+/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357844
PNG
(US10214535, Example 4 | methyl 2-cyano-6-{[(3R,6S)...)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2ccccc2-n2nccn2)cccc1C#N
Show InChI InChI=1S/C24H23N5O5/c1-33-24(32)22-16(13-25)5-4-8-21(22)34-18-10-9-17(15-30)28(14-18)23(31)19-6-2-3-7-20(19)29-26-11-12-27-29/h2-8,11-12,17-18,30H,9-10,14-15H2,1H3/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357843
PNG
(2-{[(3R,6S)-6-(hydroxymethyl)- 1-{[2-(2H-1,2,3-tri...)
Show SMILES OC[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccn1)C#N
Show InChI InChI=1S/C21H20N6O3/c22-12-15-7-8-23-20(11-15)30-17-6-5-16(14-28)26(13-17)21(29)18-3-1-2-4-19(18)27-24-9-10-25-27/h1-4,7-11,16-17,28H,5-6,13-14H2/t16-,17+/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357850
PNG
(US10214535, Example 10)
Show SMILES CCOc1ccccc1C(=O)N1C[C@@H](CC[C@H]1CO)Oc1nccc(C#N)c1OC
Show InChI InChI=1S/C22H25N3O5/c1-3-29-19-7-5-4-6-18(19)22(27)25-13-17(9-8-16(25)14-26)30-21-20(28-2)15(12-23)10-11-24-21/h4-7,10-11,16-17,26H,3,8-9,13-14H2,1-2H3/t16-,17+/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357854
PNG
(2-{[(3R,6S)-(hydroxymethyl)- 1-{[2-(trifluorometho...)
Show SMILES COc1c(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2ccccc2OC(F)(F)F)nccc1C#N
Show InChI InChI=1S/C21H20F3N3O5/c1-30-18-13(10-25)8-9-26-19(18)31-15-7-6-14(12-28)27(11-15)20(29)16-4-2-3-5-17(16)32-21(22,23)24/h2-5,8-9,14-15,28H,6-7,11-12H2,1H3/t14-,15+/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357842
PNG
(US10214535, Example 2)
Show SMILES CC1(C)OC(=O)c2c1ccnc2O[C@@H]1CC[C@@H](CO)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C24H25N5O5/c1-24(2)18-9-10-25-21(20(18)23(32)34-24)33-16-8-7-15(14-30)28(13-16)22(31)17-5-3-4-6-19(17)29-26-11-12-27-29/h3-6,9-12,15-16,30H,7-8,13-14H2,1-2H3/t15-,16+/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357852
PNG
(2-{[(3R,6S)-6-(hydroxymethyl)- 1-{[2-(1-methyletho...)
Show SMILES COc1c(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2cccnc2OC(C)C)nccc1C#N
Show InChI InChI=1S/C22H26N4O5/c1-14(2)30-20-18(5-4-9-24-20)22(28)26-12-17(7-6-16(26)13-27)31-21-19(29-3)15(11-23)8-10-25-21/h4-5,8-10,14,16-17,27H,6-7,12-13H2,1-3H3/t16-,17+/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357855
PNG
(US10214535, Example 15)
Show SMILES CC(C)(O)[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccn1)C#N
Show InChI InChI=1S/C23H24N6O3/c1-23(2,31)20-8-7-17(32-21-13-16(14-24)9-10-25-21)15-28(20)22(30)18-5-3-4-6-19(18)29-26-11-12-27-29/h3-6,9-13,17,20,31H,7-8,15H2,1-2H3/t17-,20+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10214535 (2019)

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


(Homo sapiens (Human))
BDBM357841
PNG
(US10214535, Example 1)
Show SMILES COc1cccc(O[C@@H]2CC[C@@H](CO)N(C2)C(=O)c2ccccc2-n2nccn2)c1C(O)=O
Show InChI InChI=1S/C23H24N4O6/c1-32-19-7-4-8-20(21(19)23(30)31)33-16-10-9-15(14-28)26(13-16)22(29)17-5-2-3-6-18(17)27-24-11-12-25-27/h2-8,11-12,15-16,28H,9-10,13-14H2,1H3,(H,30,31)/t15-,16+/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
In a typical experiment the OX1 and OX2 receptor antagonistic activity of the compounds of the present invention was determined in accordance with th...


US Patent US10214535 (2019)

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