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27 similar compounds to monomer 79605

Compile data set for download or QSAR
Wt: 374.4
BDBM154941
Wt: 390.4
BDBM154942
Wt: 403.4
BDBM154943
Wt: 388.4
BDBM154944
Wt: 410.4
BDBM154945
Purchase
Wt: 385.4
BDBM154946
Wt: 388.4
BDBM154947
Purchase
Wt: 420.4
BDBM154948
Wt: 406.5
BDBM154927
Wt: 436.5
BDBM154931
Wt: 408.8
BDBM154949
Wt: 496.4
BDBM154951
Wt: 412.8
BDBM154952
Wt: 404.4
BDBM154953
Wt: 400.4
BDBM154954
Displayed 1 to 15 (of 27 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 40 hits for monomerid = 154941,154942,154943,154944,154945,154946,154947,154948,154927,154931,154949,154951,154952,154953,154954   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154947
PNG
(US9000029, 26)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(C)cc(C)c1
Show InChI InChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1
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0.631n/an/an/an/an/an/an/an/a



Sosei Heptares

Curated by ChEMBL


Assay Description
Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ...


J Med Chem 63: 1528-1543 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01787
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154947
PNG
(US9000029, 26)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(C)cc(C)c1
Show InChI InChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1
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6.30n/an/an/an/an/an/an/an/a



Sosei Heptares

Curated by ChEMBL


Assay Description
Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ...


J Med Chem 63: 1528-1543 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01787
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154942
PNG
(US9000029, 21)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC)c1
Show InChI InChI=1S/C19H22N2O5S/c1-25-15-8-10-17(11-9-15)27(23,24)21-12-4-7-18(21)19(22)20-14-5-3-6-16(13-14)26-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,20,22)/t18-/m0/s1
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n/an/a 182n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154943
PNG
(US9000029, 22)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(c1)N(C)C
Show InChI InChI=1S/C20H25N3O4S/c1-22(2)16-7-4-6-15(14-16)21-20(24)19-8-5-13-23(19)28(25,26)18-11-9-17(27-3)10-12-18/h4,6-7,9-12,14,19H,5,8,13H2,1-3H3,(H,21,24)/t19-/m0/s1
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n/an/a 234n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154944
PNG
(US9000029, 23)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(C)c(C)c1
Show InChI InChI=1S/C20H24N2O4S/c1-14-6-7-16(13-15(14)2)21-20(23)19-5-4-12-22(19)27(24,25)18-10-8-17(26-3)9-11-18/h6-11,13,19H,4-5,12H2,1-3H3,(H,21,23)/t19-/m0/s1
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n/an/a 174n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154945
PNG
(US9000029, 24)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C22H22N2O4S/c1-28-17-11-13-18(14-12-17)29(26,27)24-15-5-10-21(24)22(25)23-20-9-4-7-16-6-2-3-8-19(16)20/h2-4,6-9,11-14,21H,5,10,15H2,1H3,(H,23,25)/t21-/m0/s1
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n/an/a 269n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154946
PNG
(US9000029, 25)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(c1)C#N
Show InChI InChI=1S/C19H19N3O4S/c1-26-16-7-9-17(10-8-16)27(24,25)22-11-3-6-18(22)19(23)21-15-5-2-4-14(12-15)13-20/h2,4-5,7-10,12,18H,3,6,11H2,1H3,(H,21,23)/t18-/m0/s1
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n/an/a 994n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154947
PNG
(US9000029, 26)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(C)cc(C)c1
Show InChI InChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1
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n/an/a 30n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154948
PNG
(US9000029, 27)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(OC)cc(OC)c1
Show InChI InChI=1S/C20H24N2O6S/c1-26-15-6-8-18(9-7-15)29(24,25)22-10-4-5-19(22)20(23)21-14-11-16(27-2)13-17(12-14)28-3/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1
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n/an/a 121n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154949
PNG
(US9000029, 28)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(C)ccc1Cl
Show InChI InChI=1S/C19H21ClN2O4S/c1-13-5-10-16(20)17(12-13)21-19(23)18-4-3-11-22(18)27(24,25)15-8-6-14(26-2)7-9-15/h5-10,12,18H,3-4,11H2,1-2H3,(H,21,23)/t18-/m0/s1
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n/an/a 305n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154951
PNG
(US9000029, 30)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H18F6N2O4S/c1-32-15-4-6-16(7-5-15)33(30,31)28-8-2-3-17(28)18(29)27-14-10-12(19(21,22)23)9-13(11-14)20(24,25)26/h4-7,9-11,17H,2-3,8H2,1H3,(H,27,29)/t17-/m0/s1
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n/an/a 86n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154952
PNG
(US9000029, 31)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H18ClFN2O4S/c1-26-13-5-7-14(8-6-13)27(24,25)22-10-2-3-17(22)18(23)21-12-4-9-16(20)15(19)11-12/h4-9,11,17H,2-3,10H2,1H3,(H,21,23)/t17-/m0/s1
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n/an/a 74n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154953
PNG
(US9000029, 32)
Show SMILES CCOc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)c1
Show InChI InChI=1S/C20H24N2O5S/c1-3-27-17-7-4-6-15(14-17)21-20(23)19-8-5-13-22(19)28(24,25)18-11-9-16(26-2)10-12-18/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3,(H,21,23)/t19-/m0/s1
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n/an/a 134n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154954
PNG
(US9000029, 33)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc2CCCc2c1
Show InChI InChI=1S/C21H24N2O4S/c1-27-18-9-11-19(12-10-18)28(25,26)23-13-3-6-20(23)21(24)22-17-8-7-15-4-2-5-16(15)14-17/h7-12,14,20H,2-6,13H2,1H3,(H,22,24)/t20-/m0/s1
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n/an/a 129n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154927
PNG
(US9000029, 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(SC)c1
Show InChI InChI=1S/C19H22N2O4S2/c1-25-15-8-10-17(11-9-15)27(23,24)21-12-4-7-18(21)19(22)20-14-5-3-6-16(13-14)26-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,20,22)/t18-/m0/s1
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n/an/a 3n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154931
PNG
(US9000029, 10)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(SC)c1
Show InChI InChI=1S/C20H24N2O5S2/c1-26-18-10-9-16(13-19(18)27-2)29(24,25)22-11-5-8-17(22)20(23)21-14-6-4-7-15(12-14)28-3/h4,6-7,9-10,12-13,17H,5,8,11H2,1-3H3,(H,21,23)/t17-/m0/s1
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n/an/a 3n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154941
PNG
(US9000029, 20)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(C)c1
Show InChI InChI=1S/C19H22N2O4S/c1-14-5-3-6-15(13-14)20-19(22)18-7-4-12-21(18)26(23,24)17-10-8-16(25-2)9-11-17/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,20,22)/t18-/m0/s1
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n/an/a 17n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154942
PNG
(US9000029, 21)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC)c1
Show InChI InChI=1S/C19H22N2O5S/c1-25-15-8-10-17(11-9-15)27(23,24)21-12-4-7-18(21)19(22)20-14-5-3-6-16(13-14)26-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,20,22)/t18-/m0/s1
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n/an/a 47n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154943
PNG
(US9000029, 22)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(c1)N(C)C
Show InChI InChI=1S/C20H25N3O4S/c1-22(2)16-7-4-6-15(14-16)21-20(24)19-8-5-13-23(19)28(25,26)18-11-9-17(27-3)10-12-18/h4,6-7,9-12,14,19H,5,8,13H2,1-3H3,(H,21,24)/t19-/m0/s1
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n/an/a 19n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154944
PNG
(US9000029, 23)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(C)c(C)c1
Show InChI InChI=1S/C20H24N2O4S/c1-14-6-7-16(13-15(14)2)21-20(23)19-5-4-12-22(19)27(24,25)18-10-8-17(26-3)9-11-18/h6-11,13,19H,4-5,12H2,1-3H3,(H,21,23)/t19-/m0/s1
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n/an/a 29n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154945
PNG
(US9000029, 24)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C22H22N2O4S/c1-28-17-11-13-18(14-12-17)29(26,27)24-15-5-10-21(24)22(25)23-20-9-4-7-16-6-2-3-8-19(16)20/h2-4,6-9,11-14,21H,5,10,15H2,1H3,(H,23,25)/t21-/m0/s1
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n/an/a 171n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154946
PNG
(US9000029, 25)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(c1)C#N
Show InChI InChI=1S/C19H19N3O4S/c1-26-16-7-9-17(10-8-16)27(24,25)22-11-3-6-18(22)19(23)21-15-5-2-4-14(12-15)13-20/h2,4-5,7-10,12,18H,3,6,11H2,1H3,(H,21,23)/t18-/m0/s1
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n/an/a 98n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154947
PNG
(US9000029, 26)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(C)cc(C)c1
Show InChI InChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1
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n/an/a 5n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154948
PNG
(US9000029, 27)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(OC)cc(OC)c1
Show InChI InChI=1S/C20H24N2O6S/c1-26-15-6-8-18(9-7-15)29(24,25)22-10-4-5-19(22)20(23)21-14-11-16(27-2)13-17(12-14)28-3/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1
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n/an/a 16n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154949
PNG
(US9000029, 28)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(C)ccc1Cl
Show InChI InChI=1S/C19H21ClN2O4S/c1-13-5-10-16(20)17(12-13)21-19(23)18-4-3-11-22(18)27(24,25)15-8-6-14(26-2)7-9-15/h5-10,12,18H,3-4,11H2,1-2H3,(H,21,23)/t18-/m0/s1
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n/an/a 224n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154951
PNG
(US9000029, 30)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H18F6N2O4S/c1-32-15-4-6-16(7-5-15)33(30,31)28-8-2-3-17(28)18(29)27-14-10-12(19(21,22)23)9-13(11-14)20(24,25)26/h4-7,9-11,17H,2-3,8H2,1H3,(H,27,29)/t17-/m0/s1
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n/an/a 68n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154952
PNG
(US9000029, 31)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H18ClFN2O4S/c1-26-13-5-7-14(8-6-13)27(24,25)22-10-2-3-17(22)18(23)21-12-4-9-16(20)15(19)11-12/h4-9,11,17H,2-3,10H2,1H3,(H,21,23)/t17-/m0/s1
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n/an/a 34n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154953
PNG
(US9000029, 32)
Show SMILES CCOc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)c1
Show InChI InChI=1S/C20H24N2O5S/c1-3-27-17-7-4-6-15(14-17)21-20(23)19-8-5-13-22(19)28(24,25)18-11-9-16(26-2)10-12-18/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3,(H,21,23)/t19-/m0/s1
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n/an/a 38n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154954
PNG
(US9000029, 33)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc2CCCc2c1
Show InChI InChI=1S/C21H24N2O4S/c1-27-18-9-11-19(12-10-18)28(25,26)23-13-3-6-20(23)21(24)22-17-8-7-15-4-2-5-16(15)14-17/h7-12,14,20H,2-6,13H2,1H3,(H,22,24)/t20-/m0/s1
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n/an/a 12n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154947
PNG
(US9000029, 26)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(C)cc(C)c1
Show InChI InChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant orexin-1 receptor (unknown origin) expressed in CHO cells assessed as inhibition of orexin-A-induced Ca2+ flux pre...


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154947
PNG
(US9000029, 26)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(C)cc(C)c1
Show InChI InChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant orexin-2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of orexin-A-induced Ca2+ flux pre...


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM154927
PNG
(US9000029, 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(SC)c1
Show InChI InChI=1S/C19H22N2O4S2/c1-25-15-8-10-17(11-9-15)27(23,24)21-12-4-7-18(21)19(22)20-14-5-3-6-16(13-14)26-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,20,22)/t18-/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 59: 504-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00832
BindingDB Entry DOI: 10.7270/Q29C709W
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM154947
PNG
(US9000029, 26)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(C)cc(C)c1
Show InChI InChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 59: 504-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00832
BindingDB Entry DOI: 10.7270/Q29C709W
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154927
PNG
(US9000029, 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(SC)c1
Show InChI InChI=1S/C19H22N2O4S2/c1-25-15-8-10-17(11-9-15)27(23,24)21-12-4-7-18(21)19(22)20-14-5-3-6-16(13-14)26-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,20,22)/t18-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium release by FLIPR assay


J Med Chem 59: 504-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00832
BindingDB Entry DOI: 10.7270/Q29C709W
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154947
PNG
(US9000029, 26)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(C)cc(C)c1
Show InChI InChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium release by FLIPR assay


J Med Chem 59: 504-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00832
BindingDB Entry DOI: 10.7270/Q29C709W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154927
PNG
(US9000029, 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(SC)c1
Show InChI InChI=1S/C19H22N2O4S2/c1-25-15-8-10-17(11-9-15)27(23,24)21-12-4-7-18(21)19(22)20-14-5-3-6-16(13-14)26-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,20,22)/t18-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium release by FLIPR assay


J Med Chem 59: 504-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00832
BindingDB Entry DOI: 10.7270/Q29C709W
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154947
PNG
(US9000029, 26)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(C)cc(C)c1
Show InChI InChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium release by FLIPR assay


J Med Chem 59: 504-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00832
BindingDB Entry DOI: 10.7270/Q29C709W
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154941
PNG
(US9000029, 20)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(C)c1
Show InChI InChI=1S/C19H22N2O4S/c1-14-5-3-6-15(13-14)20-19(22)18-7-4-12-21(18)26(23,24)17-10-8-16(25-2)9-11-17/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,20,22)/t18-/m0/s1
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n/an/a 214n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154927
PNG
(US9000029, 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(SC)c1
Show InChI InChI=1S/C19H22N2O4S2/c1-25-15-8-10-17(11-9-15)27(23,24)21-12-4-7-18(21)19(22)20-14-5-3-6-16(13-14)26-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,20,22)/t18-/m0/s1
PDB

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US Patent
n/an/a 21n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154931
PNG
(US9000029, 10)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(SC)c1
Show InChI InChI=1S/C20H24N2O5S2/c1-26-18-10-9-16(13-19(18)27-2)29(24,25)22-11-5-8-17(22)20(23)21-14-6-4-7-15(12-14)28-3/h4,6-7,9-10,12-13,17H,5,8,11H2,1-3H3,(H,21,23)/t17-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 57n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair