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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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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
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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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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
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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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
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)


BindingDB Entry DOI: 10.7270/Q2S184S3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%