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Patent code US9765057

Compile Data Set for Download or QSAR
Found 34 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))
BDBM341144
PNG
(US9765057, 11 | US9765057, 12 | US9765057, 16 | me...)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C(C)C
Show InChI InChI=1S/C25H29N5O4/c1-16(2)19-11-12-26-23(22(19)25(32)33-4)34-18-10-9-17(3)29(15-18)24(31)20-7-5-6-8-21(20)30-27-13-14-28-30/h5-8,11-14,16-18H,9-10,15H2,1-4H3/t17-,18-/m1/s1
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n/an/a 5.46n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341072
PNG
(Benzyl trans-5-hydroxy-2-methylpiperidine-1-carbox...)
Show SMILES CCOC(=O)c1c(C)ccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C24H27N5O4/c1-4-32-24(31)21-16(2)11-12-25-22(21)33-18-10-9-17(3)28(15-18)23(30)19-7-5-6-8-20(19)29-26-13-14-27-29/h5-8,11-14,17-18H,4,9-10,15H2,1-3H3/t17-,18-/m1/s1
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n/an/a 8.30n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341136
PNG
(US9765057, 3 | methyl 4-(methylsulfanyl)-2- {[(3R,...)
Show SMILES COC(=O)c1c(OC)ccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H25N5O5/c1-15-8-9-16(33-21-20(23(30)32-3)19(31-2)10-11-24-21)14-27(15)22(29)17-6-4-5-7-18(17)28-25-12-13-26-28/h4-7,10-13,15-16H,8-9,14H2,1-3H3/t15-,16-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341135
PNG
(US9765057, 15 | US9765057, 2 | methyl 4-methy1-2-{...)
Show SMILES COC(=O)c1c(C)ccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H25N5O4/c1-15-10-11-24-21(20(15)23(30)31-3)32-17-9-8-16(2)27(14-17)22(29)18-6-4-5-7-19(18)28-25-12-13-26-28/h4-7,10-13,16-17H,8-9,14H2,1-3H3/t16-,17-/m1/s1
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n/an/a 17.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341143
PNG
(Methyl 4-ethyl-2-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2,...)
Show SMILES CCc1ccnc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c1C(=O)OC
Show InChI InChI=1S/C24H27N5O4/c1-4-17-11-12-25-22(21(17)24(31)32-3)33-18-10-9-16(2)28(15-18)23(30)19-7-5-6-8-20(19)29-26-13-14-27-29/h5-8,11-14,16,18H,4,9-10,15H2,1-3H3/t16-,18-/m1/s1
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n/an/a 21.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341137
PNG
(US9765057, 4)
Show SMILES COC(=O)c1c(SC)ccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-c1ncccn1
Show InChI InChI=1S/C25H26N4O4S/c1-16-9-10-17(33-23-21(25(31)32-2)20(34-3)11-14-28-23)15-29(16)24(30)19-8-5-4-7-18(19)22-26-12-6-13-27-22/h4-8,11-14,16-17H,9-10,15H2,1-3H3/t16-,17-/m1/s1
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n/an/a 28.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341139
PNG
(US9765057, 6 | methyl 2-({(3R,6R)-1-[(4-fluoro-2- ...)
Show SMILES COC(=O)c1c(SC)ccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccc(F)cc1-c1ncccn1
Show InChI InChI=1S/C25H25FN4O4S/c1-15-5-7-17(34-23-21(25(32)33-2)20(35-3)9-12-29-23)14-30(15)24(31)18-8-6-16(26)13-19(18)22-27-10-4-11-28-22/h4,6,8-13,15,17H,5,7,14H2,1-3H3/t15-,17-/m1/s1
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n/an/a 31.6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341141
PNG
(Methyl 4-azetidin-1-yl-2-{[(3R,6R)-6-methyl-1-{[2-...)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1N1CCC1
Show InChI InChI=1S/C25H28N6O4/c1-17-8-9-18(35-23-22(25(33)34-2)21(10-11-26-23)29-14-5-15-29)16-30(17)24(32)19-6-3-4-7-20(19)31-27-12-13-28-31/h3-4,6-7,10-13,17-18H,5,8-9,14-16H2,1-2H3/t17-,18-/m1/s1
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n/an/a 33n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341135
PNG
(US9765057, 15 | US9765057, 2 | methyl 4-methy1-2-{...)
Show SMILES COC(=O)c1c(C)ccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H25N5O4/c1-15-10-11-24-21(20(15)23(30)31-3)32-17-9-8-16(2)27(14-17)22(29)18-6-4-5-7-19(18)28-25-12-13-26-28/h4-7,10-13,16-17H,8-9,14H2,1-3H3/t16-,17-/m1/s1
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n/an/a 36.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341140
PNG
(US9765057, 7 | methyl 2-({(3R,6R)-1-[(3-fluoro-2- ...)
Show SMILES COC(=O)c1c(SC)ccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1cccc(F)c1-c1ncccn1
Show InChI InChI=1S/C25H25FN4O4S/c1-15-8-9-16(34-23-21(25(32)33-2)19(35-3)10-13-29-23)14-30(15)24(31)17-6-4-7-18(26)20(17)22-27-11-5-12-28-22/h4-7,10-13,15-16H,8-9,14H2,1-3H3/t15-,16-/m1/s1
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n/an/a 37.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341150
PNG
(Ethyl 4-ethyl-2-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3...)
Show SMILES CCOC(=O)c1c(CC)ccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C25H29N5O4/c1-4-18-12-13-26-23(22(18)25(32)33-5-2)34-19-11-10-17(3)29(16-19)24(31)20-8-6-7-9-21(20)30-27-14-15-28-30/h6-9,12-15,17,19H,4-5,10-11,16H2,1-3H3/t17-,19-/m1/s1
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n/an/a 40.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341144
PNG
(US9765057, 11 | US9765057, 12 | US9765057, 16 | me...)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C(C)C
Show InChI InChI=1S/C25H29N5O4/c1-16(2)19-11-12-26-23(22(19)25(32)33-4)34-18-10-9-17(3)29(15-18)24(31)20-7-5-6-8-21(20)30-27-13-14-28-30/h5-8,11-14,16-18H,9-10,15H2,1-4H3/t17-,18-/m1/s1
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n/an/a 68.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341138
PNG
(US9765057, 5 | methyl 2-({(3R,6R)-1-[(5-fluoro-2- ...)
Show SMILES COC(=O)c1c(SC)ccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1cc(F)ccc1-c1ncccn1
Show InChI InChI=1S/C25H25FN4O4S/c1-15-5-7-17(34-23-21(25(32)33-2)20(35-3)9-12-29-23)14-30(15)24(31)19-13-16(26)6-8-18(19)22-27-10-4-11-28-22/h4,6,8-13,15,17H,5,7,14H2,1-3H3/t15-,17-/m1/s1
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n/an/a 72.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341143
PNG
(Methyl 4-ethyl-2-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2,...)
Show SMILES CCc1ccnc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c1C(=O)OC
Show InChI InChI=1S/C24H27N5O4/c1-4-17-11-12-25-22(21(17)24(31)32-3)33-18-10-9-16(2)28(15-18)23(30)19-7-5-6-8-20(19)29-26-13-14-27-29/h5-8,11-14,16,18H,4,9-10,15H2,1-3H3/t16-,18-/m1/s1
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n/an/a 74.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341072
PNG
(Benzyl trans-5-hydroxy-2-methylpiperidine-1-carbox...)
Show SMILES CCOC(=O)c1c(C)ccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C24H27N5O4/c1-4-32-24(31)21-16(2)11-12-25-22(21)33-18-10-9-17(3)28(15-18)23(30)19-7-5-6-8-20(19)29-26-13-14-27-29/h5-8,11-14,17-18H,4,9-10,15H2,1-3H3/t17-,18-/m1/s1
PDB

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n/an/a 79n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341144
PNG
(US9765057, 11 | US9765057, 12 | US9765057, 16 | me...)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C(C)C
Show InChI InChI=1S/C25H29N5O4/c1-16(2)19-11-12-26-23(22(19)25(32)33-4)34-18-10-9-17(3)29(15-18)24(31)20-7-5-6-8-21(20)30-27-13-14-28-30/h5-8,11-14,16-18H,9-10,15H2,1-4H3/t17-,18-/m1/s1
PDB

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n/an/a 80n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341135
PNG
(US9765057, 15 | US9765057, 2 | methyl 4-methy1-2-{...)
Show SMILES COC(=O)c1c(C)ccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H25N5O4/c1-15-10-11-24-21(20(15)23(30)31-3)32-17-9-8-16(2)27(14-17)22(29)18-6-4-5-7-19(18)28-25-12-13-26-28/h4-7,10-13,16-17H,8-9,14H2,1-3H3/t16-,17-/m1/s1
PDB

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n/an/a 86.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341150
PNG
(Ethyl 4-ethyl-2-{[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3...)
Show SMILES CCOC(=O)c1c(CC)ccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C25H29N5O4/c1-4-18-12-13-26-23(22(18)25(32)33-5-2)34-19-11-10-17(3)29(16-19)24(31)20-8-6-7-9-21(20)30-27-14-15-28-30/h6-9,12-15,17,19H,4-5,10-11,16H2,1-3H3/t17-,19-/m1/s1
PDB

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n/an/a 172n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341147
PNG
(US9765057, 14 | methyl 4-cyclobutyl-2-{[(3R,6R)-6-...)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C1CCC1
Show InChI InChI=1S/C26H29N5O4/c1-17-10-11-19(35-24-23(26(33)34-2)20(12-13-27-24)18-6-5-7-18)16-30(17)25(32)21-8-3-4-9-22(21)31-28-14-15-29-31/h3-4,8-9,12-15,17-19H,5-7,10-11,16H2,1-2H3/t17-,19-/m1/s1
PDB

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n/an/a 272n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341146
PNG
(US9765057, 13 | methyl 4-cyclopropyl-2-{[(3R,6R)-6...)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C1CC1
Show InChI InChI=1S/C25H27N5O4/c1-16-7-10-18(34-23-22(25(32)33-2)19(11-12-26-23)17-8-9-17)15-29(16)24(31)20-5-3-4-6-21(20)30-27-13-14-28-30/h3-6,11-14,16-18H,7-10,15H2,1-2H3/t16-,18-/m1/s1
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n/an/a 530n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341137
PNG
(US9765057, 4)
Show SMILES COC(=O)c1c(SC)ccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-c1ncccn1
Show InChI InChI=1S/C25H26N4O4S/c1-16-9-10-17(33-23-21(25(31)32-2)20(34-3)11-14-28-23)15-29(16)24(30)19-8-5-4-7-18(19)22-26-12-6-13-27-22/h4-8,11-14,16-17H,9-10,15H2,1-3H3/t16-,17-/m1/s1
PDB

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n/an/a 554n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341136
PNG
(US9765057, 3 | methyl 4-(methylsulfanyl)-2- {[(3R,...)
Show SMILES COC(=O)c1c(OC)ccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H25N5O5/c1-15-8-9-16(33-21-20(23(30)32-3)19(31-2)10-11-24-21)14-27(15)22(29)17-6-4-5-7-18(17)28-25-12-13-26-28/h4-7,10-13,15-16H,8-9,14H2,1-3H3/t15-,16-/m1/s1
PDB

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n/an/a 618n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341141
PNG
(Methyl 4-azetidin-1-yl-2-{[(3R,6R)-6-methyl-1-{[2-...)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1N1CCC1
Show InChI InChI=1S/C25H28N6O4/c1-17-8-9-18(35-23-22(25(33)34-2)21(10-11-26-23)29-14-5-15-29)16-30(17)24(32)19-6-3-4-7-20(19)31-27-12-13-28-31/h3-4,6-7,10-13,17-18H,5,8-9,14-16H2,1-2H3/t17-,18-/m1/s1
PDB

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n/an/a 743n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341146
PNG
(US9765057, 13 | methyl 4-cyclopropyl-2-{[(3R,6R)-6...)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C1CC1
Show InChI InChI=1S/C25H27N5O4/c1-16-7-10-18(34-23-22(25(32)33-2)19(11-12-26-23)17-8-9-17)15-29(16)24(31)20-5-3-4-6-21(20)30-27-13-14-28-30/h3-6,11-14,16-18H,7-10,15H2,1-2H3/t16-,18-/m1/s1
PDB

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n/an/a 803n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341138
PNG
(US9765057, 5 | methyl 2-({(3R,6R)-1-[(5-fluoro-2- ...)
Show SMILES COC(=O)c1c(SC)ccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1cc(F)ccc1-c1ncccn1
Show InChI InChI=1S/C25H25FN4O4S/c1-15-5-7-17(34-23-21(25(32)33-2)20(35-3)9-12-29-23)14-30(15)24(31)19-13-16(26)6-8-18(19)22-27-10-4-11-28-22/h4,6,8-13,15,17H,5,7,14H2,1-3H3/t15-,17-/m1/s1
PDB

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n/an/a 880n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341139
PNG
(US9765057, 6 | methyl 2-({(3R,6R)-1-[(4-fluoro-2- ...)
Show SMILES COC(=O)c1c(SC)ccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccc(F)cc1-c1ncccn1
Show InChI InChI=1S/C25H25FN4O4S/c1-15-5-7-17(34-23-21(25(32)33-2)20(35-3)9-12-29-23)14-30(15)24(31)18-8-6-16(26)13-19(18)22-27-10-4-11-28-22/h4,6,8-13,15,17H,5,7,14H2,1-3H3/t15-,17-/m1/s1
PDB

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n/an/a 888n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341144
PNG
(US9765057, 11 | US9765057, 12 | US9765057, 16 | me...)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C(C)C
Show InChI InChI=1S/C25H29N5O4/c1-16(2)19-11-12-26-23(22(19)25(32)33-4)34-18-10-9-17(3)29(15-18)24(31)20-7-5-6-8-21(20)30-27-13-14-28-30/h5-8,11-14,16-18H,9-10,15H2,1-4H3/t17-,18-/m1/s1
PDB

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



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341140
PNG
(US9765057, 7 | methyl 2-({(3R,6R)-1-[(3-fluoro-2- ...)
Show SMILES COC(=O)c1c(SC)ccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1cccc(F)c1-c1ncccn1
Show InChI InChI=1S/C25H25FN4O4S/c1-15-8-9-16(34-23-21(25(32)33-2)19(35-3)10-13-29-23)14-30(15)24(31)17-6-4-7-18(26)20(17)22-27-11-5-12-28-22/h4-7,10-13,15-16H,8-9,14H2,1-3H3/t15-,16-/m1/s1
PDB

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n/an/a 1.03E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341144
PNG
(US9765057, 11 | US9765057, 12 | US9765057, 16 | me...)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C(C)C
Show InChI InChI=1S/C25H29N5O4/c1-16(2)19-11-12-26-23(22(19)25(32)33-4)34-18-10-9-17(3)29(15-18)24(31)20-7-5-6-8-21(20)30-27-13-14-28-30/h5-8,11-14,16-18H,9-10,15H2,1-4H3/t17-,18-/m1/s1
PDB

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n/an/a 1.46E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341142
PNG
(US9765057, 9 | methyl 4-(4-methylpiperazin-1-yl)- ...)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1N1CCN(C)CC1
Show InChI InChI=1S/C27H33N7O4/c1-19-8-9-20(18-33(19)26(35)21-6-4-5-7-22(21)34-29-12-13-30-34)38-25-24(27(36)37-3)23(10-11-28-25)32-16-14-31(2)15-17-32/h4-7,10-13,19-20H,8-9,14-18H2,1-3H3/t19-,20-/m1/s1
PDB

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n/an/a 1.53E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341135
PNG
(US9765057, 15 | US9765057, 2 | methyl 4-methy1-2-{...)
Show SMILES COC(=O)c1c(C)ccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1
Show InChI InChI=1S/C23H25N5O4/c1-15-10-11-24-21(20(15)23(30)31-3)32-17-9-8-16(2)27(14-17)22(29)18-6-4-5-7-19(18)28-25-12-13-26-28/h4-7,10-13,16-17H,8-9,14H2,1-3H3/t16-,17-/m1/s1
PDB

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n/an/a 1.93E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341144
PNG
(US9765057, 11 | US9765057, 12 | US9765057, 16 | me...)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C(C)C
Show InChI InChI=1S/C25H29N5O4/c1-16(2)19-11-12-26-23(22(19)25(32)33-4)34-18-10-9-17(3)29(15-18)24(31)20-7-5-6-8-21(20)30-27-13-14-28-30/h5-8,11-14,16-18H,9-10,15H2,1-4H3/t17-,18-/m1/s1
PDB

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n/an/a 2.05E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341147
PNG
(US9765057, 14 | methyl 4-cyclobutyl-2-{[(3R,6R)-6-...)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C1CCC1
Show InChI InChI=1S/C26H29N5O4/c1-17-10-11-19(35-24-23(26(33)34-2)20(12-13-27-24)18-6-5-7-18)16-30(17)25(32)21-8-3-4-9-22(21)31-28-14-15-29-31/h3-4,8-9,12-15,17-19H,5-7,10-11,16H2,1-2H3/t17-,19-/m1/s1
PDB

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n/an/a 5.58E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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


(Homo sapiens (Human))
BDBM341142
PNG
(US9765057, 9 | methyl 4-(4-methylpiperazin-1-yl)- ...)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1N1CCN(C)CC1
Show InChI InChI=1S/C27H33N7O4/c1-19-8-9-20(18-33(19)26(35)21-6-4-5-7-22(21)34-29-12-13-30-34)38-25-24(27(36)37-3)23(10-11-28-25)32-16-14-31(2)15-17-32/h4-7,10-13,19-20H,8-9,14-18H2,1-3H3/t19-,20-/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
FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001). In a typical experiment the OX1 and OX2 receptor antagonistic...


US Patent US9765057 (2017)

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