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Compile Data Set for Download or QSAR

Found 10542 hits Enz. Inhib. hit(s) with Target = 'Orexin receptor type 1'   
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 1


(Homo sapiens (Human))
BDBM50203754
PNG
(CHEMBL3955752)
Show SMILES FC1(F)CCN(C[C@@H]1Oc1ccc2ccccc2n1)C(=O)c1cccn2cncc12
Show InChI InChI=1S/C22H18F2N4O2/c23-22(24)9-11-27(21(29)16-5-3-10-28-14-25-12-18(16)28)13-19(22)30-20-8-7-15-4-1-2-6-17(15)26-20/h1-8,10,12,14,19H,9,11,13H2/t19-/m0/s1
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n/an/an/a 0.940n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor (unknown origin)


Bioorg Med Chem Lett 26: 5809-5814 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.019
BindingDB Entry DOI: 10.7270/Q2MS3VRG
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123362
PNG
(US8742106, 5.2)
Show SMILES C[C@H](NC(=O)COc1cc(C)c2c(nn(C)c2n1)-c1nccs1)c1ccc(C)cc1
Show InChI InChI=1S/C22H23N5O2S/c1-13-5-7-16(8-6-13)15(3)24-17(28)12-29-18-11-14(2)19-20(22-23-9-10-30-22)26-27(4)21(19)25-18/h5-11,15H,12H2,1-4H3,(H,24,28)/t15-/m0/s1
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n/an/an/a 3n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123327
PNG
(US8742106, 1.6)
Show SMILES C[C@H](NC(=O)COc1cc(c2c(nn(C)c2n1)-c1ccccc1)C(F)(F)F)c1c(C)n[nH]c1C
Show InChI InChI=1S/C23H23F3N6O2/c1-12(19-13(2)29-30-14(19)3)27-17(33)11-34-18-10-16(23(24,25)26)20-21(15-8-6-5-7-9-15)31-32(4)22(20)28-18/h5-10,12H,11H2,1-4H3,(H,27,33)(H,29,30)/t12-/m0/s1
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n/an/an/a 3n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123361
PNG
(US8742106, 5.1)
Show SMILES C[C@H](NC(=O)COc1cc(C)c2c(nn(C)c2n1)-c1nc(C)cs1)c1ccc(C)cc1
Show InChI InChI=1S/C23H25N5O2S/c1-13-6-8-17(9-7-13)16(4)25-18(29)11-30-19-10-14(2)20-21(23-24-15(3)12-31-23)27-28(5)22(20)26-19/h6-10,12,16H,11H2,1-5H3,(H,25,29)/t16-/m0/s1
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n/an/an/a 4n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123366
PNG
(US8742106, 5.6)
Show SMILES C[C@H](NC(=O)COc1cc(C)c2c(nn(C)c2n1)-c1ncc(C)s1)c1ccc(C)cc1
Show InChI InChI=1S/C23H25N5O2S/c1-13-6-8-17(9-7-13)16(4)25-18(29)12-30-19-10-14(2)20-21(23-24-11-15(3)31-23)27-28(5)22(20)26-19/h6-11,16H,12H2,1-5H3,(H,25,29)/t16-/m0/s1
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n/an/an/a 4n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50423650
PNG
(CHEMBL522758 | SB-410220)
Show SMILES CN(C)c1ccc(NC(=O)Nc2ccnc3c(F)ccc(F)c23)cc1
Show InChI InChI=1S/C18H16F2N4O/c1-24(2)12-5-3-11(4-6-12)22-18(25)23-15-9-10-21-17-14(20)8-7-13(19)16(15)17/h3-10H,1-2H3,(H2,21,22,23,25)
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n/an/an/a 4.5n/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50203731
PNG
(CHEMBL3973097)
Show SMILES FC1(F)CCN(C[C@@H]1Oc1ccc2ccccc2n1)C(=O)c1nccc2[nH]cnc12
Show InChI InChI=1S/C21H17F2N5O2/c22-21(23)8-10-28(20(29)19-18-15(7-9-24-19)25-12-26-18)11-16(21)30-17-6-5-13-3-1-2-4-14(13)27-17/h1-7,9,12,16H,8,10-11H2,(H,25,26)/t16-/m0/s1
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n/an/an/a 4.70n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor (unknown origin)


Bioorg Med Chem Lett 26: 5809-5814 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.019
BindingDB Entry DOI: 10.7270/Q2MS3VRG
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123354
PNG
(US8742106, 4.1)
Show SMILES C[C@H](NC(=O)COc1cc(C)c2c(nn(C)c2n1)-c1ncccc1F)c1ccc(C)cc1
Show InChI InChI=1S/C24H24FN5O2/c1-14-7-9-17(10-8-14)16(3)27-19(31)13-32-20-12-15(2)21-23(29-30(4)24(21)28-20)22-18(25)6-5-11-26-22/h5-12,16H,13H2,1-4H3,(H,27,31)/t16-/m0/s1
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n/an/an/a 5n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50423649
PNG
(CHEMBL2110363 | CHEMBL2413521 | SB-674042)
Show SMILES Cc1nc(C(=O)N2CCC[C@H]2Cc2nnc(o2)-c2ccccc2)c(s1)-c1ccccc1F
Show InChI InChI=1S/C24H21FN4O2S/c1-15-26-21(22(32-15)18-11-5-6-12-19(18)25)24(30)29-13-7-10-17(29)14-20-27-28-23(31-20)16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-14H2,1H3/t17-/m0/s1
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n/an/an/a 5.10n/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123388
PNG
(US8742106, 6.37)
Show SMILES COc1ccnc(c1)-c1nn(C)c2nc(OCC(=O)N[C@@H](C)c3ccc(C)cc3)cc(C)c12
Show InChI InChI=1S/C25H27N5O3/c1-15-6-8-18(9-7-15)17(3)27-21(31)14-33-22-12-16(2)23-24(29-30(4)25(23)28-22)20-13-19(32-5)10-11-26-20/h6-13,17H,14H2,1-5H3,(H,27,31)/t17-/m0/s1
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n/an/an/a 6n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123344
PNG
(US8742106, 1.49)
Show SMILES COc1ccccc1-c1nn(C)c2nc(OCC(=O)N[C@@H](C)c3ccccc3)cc(c12)C(F)(F)F
Show InChI InChI=1S/C25H23F3N4O3/c1-15(16-9-5-4-6-10-16)29-20(33)14-35-21-13-18(25(26,27)28)22-23(31-32(2)24(22)30-21)17-11-7-8-12-19(17)34-3/h4-13,15H,14H2,1-3H3,(H,29,33)/t15-/m0/s1
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n/an/an/a 6n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123338
PNG
(US8742106, 1.38)
Show SMILES CC(NC(=O)COc1cc(c2c(nn(C)c2n1)-c1ccccc1)C(F)(F)F)c1c(C)n[nH]c1C
Show InChI InChI=1S/C23H23F3N6O2/c1-12(19-13(2)29-30-14(19)3)27-17(33)11-34-18-10-16(23(24,25)26)20-21(15-8-6-5-7-9-15)31-32(4)22(20)28-18/h5-10,12H,11H2,1-4H3,(H,27,33)(H,29,30)
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n/an/an/a 6n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123363
PNG
(US8742106, 5.3)
Show SMILES COc1ccnc(n1)-c1nn(C)c2nc(OCC(=O)N[C@@H](C)c3ccc(C)cc3)cc(C)c12
Show InChI InChI=1S/C24H26N6O3/c1-14-6-8-17(9-7-14)16(3)26-18(31)13-33-20-12-15(2)21-22(29-30(4)24(21)28-20)23-25-11-10-19(27-23)32-5/h6-12,16H,13H2,1-5H3,(H,26,31)/t16-/m0/s1
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n/an/an/a 7n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123325
PNG
(US8742106, 1.4)
Show SMILES COc1ccc(cc1)[C@H](C)NC(=O)COc1cc(c2c(nn(C)c2n1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C25H23F3N4O3/c1-15(16-9-11-18(34-3)12-10-16)29-20(33)14-35-21-13-19(25(26,27)28)22-23(17-7-5-4-6-8-17)31-32(2)24(22)30-21/h4-13,15H,14H2,1-3H3,(H,29,33)/t15-/m0/s1
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n/an/an/a 7n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123325
PNG
(US8742106, 1.4)
Show SMILES COc1ccc(cc1)[C@H](C)NC(=O)COc1cc(c2c(nn(C)c2n1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C25H23F3N4O3/c1-15(16-9-11-18(34-3)12-10-16)29-20(33)14-35-21-13-19(25(26,27)28)22-23(17-7-5-4-6-8-17)31-32(2)24(22)30-21/h4-13,15H,14H2,1-3H3,(H,29,33)/t15-/m0/s1
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n/an/an/a 8n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123367
PNG
(US8742106, 5.7)
Show SMILES C[C@H](NC(=O)COc1cc(C)c2c(nn(C)c2n1)-c1cccc(C)n1)c1ccc(C)cc1
Show InChI InChI=1S/C25H27N5O2/c1-15-9-11-19(12-10-15)18(4)27-21(31)14-32-22-13-16(2)23-24(29-30(5)25(23)28-22)20-8-6-7-17(3)26-20/h6-13,18H,14H2,1-5H3,(H,27,31)/t18-/m0/s1
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n/an/an/a 10n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123355
PNG
(US8742106, 4.2)
Show SMILES C[C@H](NC(=O)COc1cc(C)c2c(nn(C)c2n1)-c1ncco1)c1ccc(C)cc1
Show InChI InChI=1S/C22H23N5O3/c1-13-5-7-16(8-6-13)15(3)24-17(28)12-30-18-11-14(2)19-20(22-23-9-10-29-22)26-27(4)21(19)25-18/h5-11,15H,12H2,1-4H3,(H,24,28)/t15-/m0/s1
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n/an/an/a 10n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123357
PNG
(US8742106, 4.7)
Show SMILES C[C@H](NC(=O)COc1cc(C)c2c(nn(C)c2n1)-c1ncccn1)c1ccc(C)cc1
Show InChI InChI=1S/C23H24N6O2/c1-14-6-8-17(9-7-14)16(3)26-18(30)13-31-19-12-15(2)20-21(22-24-10-5-11-25-22)28-29(4)23(20)27-19/h5-12,16H,13H2,1-4H3,(H,26,30)/t16-/m0/s1
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n/an/an/a 11n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123376
PNG
(US8742106, 6.17)
Show SMILES COc1ccc(cc1)[C@H](C)NC(=O)COc1cc(C(F)F)c2c(nn(C)c2n1)-c1ccccc1
Show InChI InChI=1S/C25H24F2N4O3/c1-15(16-9-11-18(33-3)12-10-16)28-20(32)14-34-21-13-19(24(26)27)22-23(17-7-5-4-6-8-17)30-31(2)25(22)29-21/h4-13,15,24H,14H2,1-3H3,(H,28,32)/t15-/m0/s1
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n/an/an/a 11n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123372
PNG
(US8742106, 6.8)
Show SMILES C[C@H](NC(=O)COc1cc(C(F)F)c2c(nn(C)c2n1)C1CC1)c1ccc(C)cc1
Show InChI InChI=1S/C22H24F2N4O2/c1-12-4-6-14(7-5-12)13(2)25-17(29)11-30-18-10-16(21(23)24)19-20(15-8-9-15)27-28(3)22(19)26-18/h4-7,10,13,15,21H,8-9,11H2,1-3H3,(H,25,29)/t13-/m0/s1
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n/an/an/a 12n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123385
PNG
(US8742106, 6.33)
Show SMILES CC(NC(=O)COc1cc(C)c2c(nn(C)c2n1)-c1cc(C)oc1C)c1c(C)nn(C)c1C
Show InChI InChI=1S/C24H30N6O3/c1-12-9-20(32-11-19(31)25-14(3)22-15(4)27-29(7)16(22)5)26-24-21(12)23(28-30(24)8)18-10-13(2)33-17(18)6/h9-10,14H,11H2,1-8H3,(H,25,31)
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n/an/an/a 14n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123359
PNG
(US8742106, 4.9)
Show SMILES C[C@H](NC(=O)COc1cc(C)c2c(nn(C)c2n1)-c1ccc(C)cn1)c1ccc(C)cc1
Show InChI InChI=1S/C25H27N5O2/c1-15-6-9-19(10-7-15)18(4)27-21(31)14-32-22-12-17(3)23-24(29-30(5)25(23)28-22)20-11-8-16(2)13-26-20/h6-13,18H,14H2,1-5H3,(H,27,31)/t18-/m0/s1
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n/an/an/a 14n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123365
PNG
(US8742106, 5.5)
Show SMILES COc1nc(cs1)-c1nn(C)c2nc(OCC(=O)N[C@@H](C)c3ccc(C)cc3)cc(C)c12
Show InChI InChI=1S/C23H25N5O3S/c1-13-6-8-16(9-7-13)15(3)24-18(29)11-31-19-10-14(2)20-21(27-28(4)22(20)26-19)17-12-32-23(25-17)30-5/h6-10,12,15H,11H2,1-5H3,(H,24,29)/t15-/m0/s1
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n/an/an/a 15n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM102168
PNG
(US8530648, 75)
Show SMILES O=C1CCCC2(CCN(CC2)c2cnc3ccccc3n2)N1Cc1cccc2[nH]ccc12
Show InChI InChI=1S/C26H27N5O/c32-25-9-4-11-26(31(25)18-19-5-3-8-21-20(19)10-14-27-21)12-15-30(16-13-26)24-17-28-22-6-1-2-7-23(22)29-24/h1-3,5-8,10,14,17,27H,4,9,11-13,15-16,18H2
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n/an/an/a 17n/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Radioligand binding assay using orexin receptor.


US Patent US8530648 (2013)


BindingDB Entry DOI: 10.7270/Q2SB44DR
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123405
PNG
(US8742106, 7.11)
Show SMILES C[C@H](NC(=O)COc1cc(C)c2c(nn(C)c2n1)C1CC1)c1ccc(C)cc1
Show InChI InChI=1S/C22H26N4O2/c1-13-5-7-16(8-6-13)15(3)23-18(27)12-28-19-11-14(2)20-21(17-9-10-17)25-26(4)22(20)24-19/h5-8,11,15,17H,9-10,12H2,1-4H3,(H,23,27)/t15-/m0/s1
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n/an/an/a 18n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123387
PNG
(US8742106, 6.36)
Show SMILES COc1ccc(cc1)[C@H](C)NC(=O)COc1cc(C)c2c(nn(C)c2n1)-c1cc(OC)cc(OC)c1
Show InChI InChI=1S/C27H30N4O5/c1-16-11-24(36-15-23(32)28-17(2)18-7-9-20(33-4)10-8-18)29-27-25(16)26(30-31(27)3)19-12-21(34-5)14-22(13-19)35-6/h7-14,17H,15H2,1-6H3,(H,28,32)/t17-/m0/s1
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n/an/an/a 19n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123369
PNG
(US8742106, 6.3)
Show SMILES COc1ccc2C(CCc2c1)NC(=O)COc1cc(C)c2c(nn(C)c2n1)C1CC1
Show InChI InChI=1S/C23H26N4O3/c1-13-10-20(25-23-21(13)22(14-4-5-14)26-27(23)2)30-12-19(28)24-18-9-6-15-11-16(29-3)7-8-17(15)18/h7-8,10-11,14,18H,4-6,9,12H2,1-3H3,(H,24,28)
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n/an/an/a 19n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123390
PNG
(US8742106, 6.39)
Show SMILES COc1ccc(cc1)[C@H](C)NC(=O)COc1cc(C(F)F)c2c(nn(C)c2n1)-c1cc(C)oc1C
Show InChI InChI=1S/C25H26F2N4O4/c1-13-10-18(15(3)35-13)23-22-19(24(26)27)11-21(29-25(22)31(4)30-23)34-12-20(32)28-14(2)16-6-8-17(33-5)9-7-16/h6-11,14,24H,12H2,1-5H3,(H,28,32)/t14-/m0/s1
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n/an/an/a 20n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123358
PNG
(US8742106, 4.8)
Show SMILES C[C@H](NC(=O)COc1cc(C)c2c(nn(C)c2n1)-c1cnccn1)c1ccc(C)cc1
Show InChI InChI=1S/C23H24N6O2/c1-14-5-7-17(8-6-14)16(3)26-19(30)13-31-20-11-15(2)21-22(18-12-24-9-10-25-18)28-29(4)23(21)27-20/h5-12,16H,13H2,1-4H3,(H,26,30)/t16-/m0/s1
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n/an/an/a 20n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123368
PNG
(US8742106, 6.2)
Show SMILES Cc1ccc2[C@H](CCc2n1)NC(=O)COc1cc(C(F)F)c2c(nn(C)c2n1)C1CC1
Show InChI InChI=1S/C22H23F2N5O2/c1-11-3-6-13-15(25-11)7-8-16(13)26-17(30)10-31-18-9-14(21(23)24)19-20(12-4-5-12)28-29(2)22(19)27-18/h3,6,9,12,16,21H,4-5,7-8,10H2,1-2H3,(H,26,30)/t16-/m0/s1
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n/an/an/a 22n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123372
PNG
(US8742106, 6.8)
Show SMILES C[C@H](NC(=O)COc1cc(C(F)F)c2c(nn(C)c2n1)C1CC1)c1ccc(C)cc1
Show InChI InChI=1S/C22H24F2N4O2/c1-12-4-6-14(7-5-12)13(2)25-17(29)11-30-18-10-16(21(23)24)19-20(15-8-9-15)27-28(3)22(19)26-18/h4-7,10,13,15,21H,8-9,11H2,1-3H3,(H,25,29)/t13-/m0/s1
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n/an/an/a 22n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123350
PNG
(US8742106, 1.70)
Show SMILES CC(NC(=O)COc1cc(c2c(nn(C)c2n1)-c1ccccc1)C(F)(F)F)c1c(C)nn(C)c1C
Show InChI InChI=1S/C24H25F3N6O2/c1-13(20-14(2)30-32(4)15(20)3)28-18(34)12-35-19-11-17(24(25,26)27)21-22(16-9-7-6-8-10-16)31-33(5)23(21)29-19/h6-11,13H,12H2,1-5H3,(H,28,34)
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n/an/an/a 26n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123354
PNG
(US8742106, 4.1)
Show SMILES C[C@H](NC(=O)COc1cc(C)c2c(nn(C)c2n1)-c1ncccc1F)c1ccc(C)cc1
Show InChI InChI=1S/C24H24FN5O2/c1-14-7-9-17(10-8-14)16(3)27-19(31)13-32-20-12-15(2)21-23(29-30(4)24(21)28-20)22-18(25)6-5-11-26-22/h5-12,16H,13H2,1-4H3,(H,27,31)/t16-/m0/s1
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n/an/an/a 27n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50423648
PNG
(CHEMBL1334465 | SB-408124)
Show SMILES CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1
Show InChI InChI=1S/C19H18F2N4O/c1-11-8-17(15-9-12(20)10-16(21)18(15)22-11)24-19(26)23-13-4-6-14(7-5-13)25(2)3/h4-10H,1-3H3,(H2,22,23,24,26)
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n/an/an/a 27n/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123341
PNG
(US8742106, 1.45)
Show SMILES COc1ccc(cc1)C(C)NC(=O)COc1cc(c2c(nn(C)c2n1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C25H23F3N4O3/c1-15(16-9-11-18(34-3)12-10-16)29-20(33)14-35-21-13-19(25(26,27)28)22-23(17-7-5-4-6-8-17)31-32(2)24(22)30-21/h4-13,15H,14H2,1-3H3,(H,29,33)
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n/an/an/a 32n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123402
PNG
(US8742106, 6.79)
Show SMILES Cc1cc(c(C)o1)-c1nn(C)c2nc(OCC(=O)N[C@H]3CCc4nc(C)ccc34)cc(c12)C(F)(F)F
Show InChI InChI=1S/C25H24F3N5O3/c1-12-5-6-15-18(29-12)7-8-19(15)30-20(34)11-35-21-10-17(25(26,27)28)22-23(32-33(4)24(22)31-21)16-9-13(2)36-14(16)3/h5-6,9-10,19H,7-8,11H2,1-4H3,(H,30,34)/t19-/m0/s1
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n/an/an/a 34n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123331
PNG
(US8742106, 1.18)
Show SMILES CC(NC(=O)COc1cc(c2c(nn(C)c2n1)-c1ccccc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C24H21F3N4O2/c1-15(16-9-5-3-6-10-16)28-19(32)14-33-20-13-18(24(25,26)27)21-22(17-11-7-4-8-12-17)30-31(2)23(21)29-20/h3-13,15H,14H2,1-2H3,(H,28,32)
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n/an/an/a 36n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123371
PNG
(US8742106, 6.7)
Show SMILES COc1ccc(cc1)[C@H](C)NC(=O)COc1cc(C(F)F)c2c(nn(C)c2n1)C1CC1
Show InChI InChI=1S/C22H24F2N4O3/c1-12(13-6-8-15(30-3)9-7-13)25-17(29)11-31-18-10-16(21(23)24)19-20(14-4-5-14)27-28(2)22(19)26-18/h6-10,12,14,21H,4-5,11H2,1-3H3,(H,25,29)/t12-/m0/s1
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n/an/an/a 36n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM102172
PNG
(US8530648, 94)
Show SMILES O=C1CCCC2(CCN(CC2)c2nc3ccccc3o2)N1Cc1cccc2[nH]ccc12
Show InChI InChI=1S/C25H26N4O2/c30-23-9-4-11-25(29(23)17-18-5-3-7-20-19(18)10-14-26-20)12-15-28(16-13-25)24-27-21-6-1-2-8-22(21)31-24/h1-3,5-8,10,14,26H,4,9,11-13,15-17H2
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n/an/an/a 36n/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Radioligand binding assay using orexin receptor.


US Patent US8530648 (2013)


BindingDB Entry DOI: 10.7270/Q2SB44DR
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123378
PNG
(US8742106, 6.21)
Show SMILES C[C@H](NC(=O)COc1cc(C(F)F)c2c(nn(C)c2n1)-c1ccccc1)c1ccc(C)cc1
Show InChI InChI=1S/C25H24F2N4O2/c1-15-9-11-17(12-10-15)16(2)28-20(32)14-33-21-13-19(24(26)27)22-23(18-7-5-4-6-8-18)30-31(3)25(22)29-21/h4-13,16,24H,14H2,1-3H3,(H,28,32)/t16-/m0/s1
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n/an/an/a 37n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123384
PNG
(US8742106, 6.31)
Show SMILES COc1ccc(cc1)[C@H](C)NC(=O)COc1cc(C)c2c(nn(C)c2n1)-c1cc(C)oc1C
Show InChI InChI=1S/C25H28N4O4/c1-14-11-22(32-13-21(30)26-16(3)18-7-9-19(31-6)10-8-18)27-25-23(14)24(28-29(25)5)20-12-15(2)33-17(20)4/h7-12,16H,13H2,1-6H3,(H,26,30)/t16-/m0/s1
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n/an/an/a 40n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123342
PNG
(US8742106, 1.46)
Show SMILES COc1cccc(c1)C(C)NC(=O)COc1cc(c2c(nn(C)c2n1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C25H23F3N4O3/c1-15(17-10-7-11-18(12-17)34-3)29-20(33)14-35-21-13-19(25(26,27)28)22-23(16-8-5-4-6-9-16)31-32(2)24(22)30-21/h4-13,15H,14H2,1-3H3,(H,29,33)
PDB

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n/an/an/a 42n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123373
PNG
(US8742106, 6.13)
Show SMILES C[C@H](NC(=O)COc1cc(c2c(nn(C)c2n1)C1CC1)C(F)(F)F)c1ccc(C)cc1
Show InChI InChI=1S/C22H23F3N4O2/c1-12-4-6-14(7-5-12)13(2)26-17(30)11-31-18-10-16(22(23,24)25)19-20(15-8-9-15)28-29(3)21(19)27-18/h4-7,10,13,15H,8-9,11H2,1-3H3,(H,26,30)/t13-/m0/s1
PDB

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n/an/an/a 44n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123380
PNG
(US8742106, 6.24)
Show SMILES COc1ccccc1-c1nn(C)c2nc(OCC(=O)N[C@@H](C)c3ccc(C)cc3)ccc12
Show InChI InChI=1S/C25H26N4O3/c1-16-9-11-18(12-10-16)17(2)26-22(30)15-32-23-14-13-20-24(28-29(3)25(20)27-23)19-7-5-6-8-21(19)31-4/h5-14,17H,15H2,1-4H3,(H,26,30)/t17-/m0/s1
PDB

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n/an/an/a 45n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123328
PNG
(US8742106, 1.13)
Show SMILES C[C@H](NC(=O)COc1cc(C)c2c(nn(C)c2n1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H24N4O2/c1-16-14-21(30-15-20(29)25-17(2)18-10-6-4-7-11-18)26-24-22(16)23(27-28(24)3)19-12-8-5-9-13-19/h4-14,17H,15H2,1-3H3,(H,25,29)/t17-/m0/s1
PDB

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n/an/an/a 45n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123364
PNG
(US8742106, 5.4)
Show SMILES C[C@H](NC(=O)COc1cc(C)c2c(nn(C)c2n1)-c1cncs1)c1ccc(C)cc1
Show InChI InChI=1S/C22H23N5O2S/c1-13-5-7-16(8-6-13)15(3)24-18(28)11-29-19-9-14(2)20-21(17-10-23-12-30-17)26-27(4)22(20)25-19/h5-10,12,15H,11H2,1-4H3,(H,24,28)/t15-/m0/s1
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n/an/an/a 46n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123349
PNG
(US8742106, 1.67)
Show SMILES COc1ccc(cn1)C(C)NC(=O)COc1cc(c2c(nn(C)c2n1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C24H22F3N5O3/c1-14(16-9-10-19(34-3)28-12-16)29-18(33)13-35-20-11-17(24(25,26)27)21-22(15-7-5-4-6-8-15)31-32(2)23(21)30-20/h4-12,14H,13H2,1-3H3,(H,29,33)
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n/an/an/a 46n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123336
PNG
(US8742106, 1.24)
Show SMILES C[C@H](NC(=O)COc1cc(c2c(nn(C)c2n1)-c1cccc(C)c1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C25H23F3N4O2/c1-15-8-7-11-18(12-15)23-22-19(25(26,27)28)13-21(30-24(22)32(3)31-23)34-14-20(33)29-16(2)17-9-5-4-6-10-17/h4-13,16H,14H2,1-3H3,(H,29,33)/t16-/m0/s1
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n/an/an/a 48n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123399
PNG
(US8742106, 6.68)
Show SMILES CCOc1ccc2[C@H](CCc2c1)NC(=O)COc1cc(C)c2c(nn(C)c2n1)C1CC1
Show InChI InChI=1S/C24H28N4O3/c1-4-30-17-8-9-18-16(12-17)7-10-19(18)25-20(29)13-31-21-11-14(2)22-23(15-5-6-15)27-28(3)24(22)26-21/h8-9,11-12,15,19H,4-7,10,13H2,1-3H3,(H,25,29)/t19-/m0/s1
PDB

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n/an/an/a 52n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM123398
PNG
(US8742106, 6.63)
Show SMILES Cc1ccc2[C@H](CCc2n1)NC(=O)COc1cc(C)c2c(nn(C)c2n1)C1CC1
Show InChI InChI=1S/C22H25N5O2/c1-12-10-19(25-22-20(12)21(14-5-6-14)26-27(22)3)29-11-18(28)24-17-9-8-16-15(17)7-4-13(2)23-16/h4,7,10,14,17H,5-6,8-9,11H2,1-3H3,(H,24,28)/t17-/m0/s1
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n/an/an/a 54n/an/an/a7.54



Novartis AG

US Patent


Assay Description
For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...


US Patent US8742106 (2014)


BindingDB Entry DOI: 10.7270/Q22V2DSW
More data for this
Ligand-Target Pair
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