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PubMed code 20144866

Compile data set for download or QSAR
Found 30 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))
BDBM50313172
PNG
((R)-2-((S)-1-ethyl-4-(4-ethylphenethyl)-3-methyl-6...)
Show SMILES CCc1ccc(CC[C@@H]2N(CCc3c2c(C)nn3CC)[C@@H](C(=O)NC)c2ccccc2)cc1
Show InChI InChI=1S/C28H36N4O/c1-5-21-12-14-22(15-13-21)16-17-24-26-20(3)30-32(6-2)25(26)18-19-31(24)27(28(33)29-4)23-10-8-7-9-11-23/h7-15,24,27H,5-6,16-19H2,1-4H3,(H,29,33)/t24-,27+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50313179
PNG
((R)-2-((S)-1-ethyl-3-methyl-4-(4-(trifluoromethyl)...)
Show SMILES CCn1nc(C)c2[C@H](CCc3ccc(cc3)C(F)(F)F)N(CCc12)[C@@H](C(=O)NC)c1ccccc1
Show InChI InChI=1S/C27H31F3N4O/c1-4-34-23-16-17-33(25(26(35)31-3)20-8-6-5-7-9-20)22(24(23)18(2)32-34)15-12-19-10-13-21(14-11-19)27(28,29)30/h5-11,13-14,22,25H,4,12,15-17H2,1-3H3,(H,31,35)/t22-,25+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50313170
PNG
(2-(1-ethyl-3-methyl-4-(4-methylphenethyl)-6,7-dihy...)
Show SMILES CCn1nc(C)c2C(CCc3ccc(C)cc3)N(CCc12)C(C(=O)NC)c1ccccc1
Show InChI InChI=1S/C27H34N4O/c1-5-31-24-17-18-30(26(27(32)28-4)22-9-7-6-8-10-22)23(25(24)20(3)29-31)16-15-21-13-11-19(2)12-14-21/h6-14,23,26H,5,15-18H2,1-4H3,(H,28,32)
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n/an/a 6n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50313178
PNG
(2-(1-ethyl-3-methyl-4-(3-(trifluoromethyl)phenethy...)
Show SMILES CCn1nc(C)c2C(CCc3cccc(c3)C(F)(F)F)N(CCc12)C(C(=O)NC)c1ccccc1
Show InChI InChI=1S/C27H31F3N4O/c1-4-34-23-15-16-33(25(26(35)31-3)20-10-6-5-7-11-20)22(24(23)18(2)32-34)14-13-19-9-8-12-21(17-19)27(28,29)30/h5-12,17,22,25H,4,13-16H2,1-3H3,(H,31,35)
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n/an/a 7n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50313174
PNG
((R)-2-((S)-1-ethyl-4-(4-isopropylphenethyl)-3-meth...)
Show SMILES CCn1nc(C)c2[C@H](CCc3ccc(cc3)C(C)C)N(CCc12)[C@@H](C(=O)NC)c1ccccc1
Show InChI InChI=1S/C29H38N4O/c1-6-33-26-18-19-32(28(29(34)30-5)24-10-8-7-9-11-24)25(27(26)21(4)31-33)17-14-22-12-15-23(16-13-22)20(2)3/h7-13,15-16,20,25,28H,6,14,17-19H2,1-5H3,(H,30,34)/t25-,28+/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50313177
PNG
(2-(1-ethyl-4-(3-fluorophenethyl)-3-methyl-6,7-dihy...)
Show SMILES CCn1nc(C)c2C(CCc3cccc(F)c3)N(CCc12)C(C(=O)NC)c1ccccc1
Show InChI InChI=1S/C26H31FN4O/c1-4-31-23-15-16-30(25(26(32)28-3)20-10-6-5-7-11-20)22(24(23)18(2)29-31)14-13-19-9-8-12-21(27)17-19/h5-12,17,22,25H,4,13-16H2,1-3H3,(H,28,32)
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n/an/a 10n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50313180
PNG
(2-(4-(4-chlorophenethyl)-1-ethyl-3-methyl-6,7-dihy...)
Show SMILES CCn1nc(C)c2C(CCc3ccc(Cl)cc3)N(CCc12)C(C(=O)NC)c1ccccc1
Show InChI InChI=1S/C26H31ClN4O/c1-4-31-23-16-17-30(25(26(32)28-3)20-8-6-5-7-9-20)22(24(23)18(2)29-31)15-12-19-10-13-21(27)14-11-19/h5-11,13-14,22,25H,4,12,15-17H2,1-3H3,(H,28,32)
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n/an/a 12n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50313169
PNG
(2-(1-ethyl-3-methyl-4-(3-methylphenethyl)-6,7-dihy...)
Show SMILES CCn1nc(C)c2C(CCc3cccc(C)c3)N(CCc12)C(C(=O)NC)c1ccccc1
Show InChI InChI=1S/C27H34N4O/c1-5-31-24-16-17-30(26(27(32)28-4)22-12-7-6-8-13-22)23(25(24)20(3)29-31)15-14-21-11-9-10-19(2)18-21/h6-13,18,23,26H,5,14-17H2,1-4H3,(H,28,32)
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n/an/a 19n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50313181
PNG
((R)-2-((R)-1-ethyl-3-methyl-4-(p-tolyloxymethyl)-6...)
Show SMILES CCn1nc(C)c2[C@H](COc3ccc(C)cc3)N(CCc12)[C@@H](C(=O)NC)c1ccccc1
Show InChI InChI=1S/C26H32N4O2/c1-5-30-22-15-16-29(25(26(31)27-4)20-9-7-6-8-10-20)23(24(22)19(3)28-30)17-32-21-13-11-18(2)12-14-21/h6-14,23,25H,5,15-17H2,1-4H3,(H,27,31)/t23-,25+/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50313168
PNG
(2-(1-ethyl-3-methyl-4-(2-methylphenethyl)-6,7-dihy...)
Show SMILES CCn1nc(C)c2C(CCc3ccccc3C)N(CCc12)C(C(=O)NC)c1ccccc1
Show InChI InChI=1S/C27H34N4O/c1-5-31-24-17-18-30(26(27(32)28-4)22-13-7-6-8-14-22)23(25(24)20(3)29-31)16-15-21-12-10-9-11-19(21)2/h6-14,23,26H,5,15-18H2,1-4H3,(H,28,32)
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n/an/a 21n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50313176
PNG
(2-(1-ethyl-4-(2-fluorophenethyl)-3-methyl-6,7-dihy...)
Show SMILES CCn1nc(C)c2C(CCc3ccccc3F)N(CCc12)C(C(=O)NC)c1ccccc1
Show InChI InChI=1S/C26H31FN4O/c1-4-31-23-16-17-30(25(26(32)28-3)20-11-6-5-7-12-20)22(24(23)18(2)29-31)15-14-19-10-8-9-13-21(19)27/h5-13,22,25H,4,14-17H2,1-3H3,(H,28,32)
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n/an/a 22n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50313182
PNG
(2-(1-ethyl-3-methyl-4-(4-(trifluoromethyl)benzyl)-...)
Show SMILES CCn1nc(C)c2C(Cc3ccc(cc3)C(F)(F)F)N(CCc12)C(C(=O)NC)c1ccccc1
Show InChI InChI=1S/C26H29F3N4O/c1-4-33-21-14-15-32(24(25(34)30-3)19-8-6-5-7-9-19)22(23(21)17(2)31-33)16-18-10-12-20(13-11-18)26(27,28)29/h5-13,22,24H,4,14-16H2,1-3H3,(H,30,34)
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n/an/a 25n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50313172
PNG
((R)-2-((S)-1-ethyl-4-(4-ethylphenethyl)-3-methyl-6...)
Show SMILES CCc1ccc(CC[C@@H]2N(CCc3c2c(C)nn3CC)[C@@H](C(=O)NC)c2ccccc2)cc1
Show InChI InChI=1S/C28H36N4O/c1-5-21-12-14-22(15-13-21)16-17-24-26-20(3)30-32(6-2)25(26)18-19-31(24)27(28(33)29-4)23-10-8-7-9-11-23/h7-15,24,27H,5-6,16-19H2,1-4H3,(H,29,33)/t24-,27+/m0/s1
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n/an/a 63n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50313170
PNG
(2-(1-ethyl-3-methyl-4-(4-methylphenethyl)-6,7-dihy...)
Show SMILES CCn1nc(C)c2C(CCc3ccc(C)cc3)N(CCc12)C(C(=O)NC)c1ccccc1
Show InChI InChI=1S/C27H34N4O/c1-5-31-24-17-18-30(26(27(32)28-4)22-9-7-6-8-10-22)23(25(24)20(3)29-31)16-15-21-13-11-19(2)12-14-21/h6-14,23,26H,5,15-18H2,1-4H3,(H,28,32)
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n/an/a 108n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50313179
PNG
((R)-2-((S)-1-ethyl-3-methyl-4-(4-(trifluoromethyl)...)
Show SMILES CCn1nc(C)c2[C@H](CCc3ccc(cc3)C(F)(F)F)N(CCc12)[C@@H](C(=O)NC)c1ccccc1
Show InChI InChI=1S/C27H31F3N4O/c1-4-34-23-16-17-33(25(26(35)31-3)20-8-6-5-7-9-20)22(24(23)18(2)32-34)15-12-19-10-13-21(14-11-19)27(28,29)30/h5-11,13-14,22,25H,4,12,15-17H2,1-3H3,(H,31,35)/t22-,25+/m0/s1
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n/an/a 128n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50313174
PNG
((R)-2-((S)-1-ethyl-4-(4-isopropylphenethyl)-3-meth...)
Show SMILES CCn1nc(C)c2[C@H](CCc3ccc(cc3)C(C)C)N(CCc12)[C@@H](C(=O)NC)c1ccccc1
Show InChI InChI=1S/C29H38N4O/c1-6-33-26-18-19-32(28(29(34)30-5)24-10-8-7-9-11-24)25(27(26)21(4)31-33)17-14-22-12-15-23(16-13-22)20(2)3/h7-13,15-16,20,25,28H,6,14,17-19H2,1-5H3,(H,30,34)/t25-,28+/m0/s1
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n/an/a 161n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50313173
PNG
((R)-2-((R)-1-ethyl-4-(4-ethylphenethyl)-3-methyl-6...)
Show SMILES CCc1ccc(CC[C@H]2N(CCc3c2c(C)nn3CC)[C@@H](C(=O)NC)c2ccccc2)cc1
Show InChI InChI=1S/C28H36N4O/c1-5-21-12-14-22(15-13-21)16-17-24-26-20(3)30-32(6-2)25(26)18-19-31(24)27(28(33)29-4)23-10-8-7-9-11-23/h7-15,24,27H,5-6,16-19H2,1-4H3,(H,29,33)/t24-,27-/m1/s1
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n/an/a 174n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50313175
PNG
((R)-2-((R)-1-ethyl-4-(4-isopropylphenethyl)-3-meth...)
Show SMILES CCn1nc(C)c2[C@@H](CCc3ccc(cc3)C(C)C)N(CCc12)[C@@H](C(=O)NC)c1ccccc1
Show InChI InChI=1S/C29H38N4O/c1-6-33-26-18-19-32(28(29(34)30-5)24-10-8-7-9-11-24)25(27(26)21(4)31-33)17-14-22-12-15-23(16-13-22)20(2)3/h7-13,15-16,20,25,28H,6,14,17-19H2,1-5H3,(H,30,34)/t25-,28-/m1/s1
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n/an/a 179n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50313169
PNG
(2-(1-ethyl-3-methyl-4-(3-methylphenethyl)-6,7-dihy...)
Show SMILES CCn1nc(C)c2C(CCc3cccc(C)c3)N(CCc12)C(C(=O)NC)c1ccccc1
Show InChI InChI=1S/C27H34N4O/c1-5-31-24-16-17-30(26(27(32)28-4)22-12-7-6-8-13-22)23(25(24)20(3)29-31)15-14-21-11-9-10-19(2)18-21/h6-13,18,23,26H,5,14-17H2,1-4H3,(H,28,32)
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n/an/a 180n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50313171
PNG
(2-(1-ethyl-4-(4-methoxyphenethyl)-3-methyl-6,7-dih...)
Show SMILES CCn1nc(C)c2C(CCc3ccc(OC)cc3)N(CCc12)C(C(=O)NC)c1ccccc1
Show InChI InChI=1S/C27H34N4O2/c1-5-31-24-17-18-30(26(27(32)28-3)21-9-7-6-8-10-21)23(25(24)19(2)29-31)16-13-20-11-14-22(33-4)15-12-20/h6-12,14-15,23,26H,5,13,16-18H2,1-4H3,(H,28,32)
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n/an/a 219n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50313178
PNG
(2-(1-ethyl-3-methyl-4-(3-(trifluoromethyl)phenethy...)
Show SMILES CCn1nc(C)c2C(CCc3cccc(c3)C(F)(F)F)N(CCc12)C(C(=O)NC)c1ccccc1
Show InChI InChI=1S/C27H31F3N4O/c1-4-34-23-15-16-33(25(26(35)31-3)20-10-6-5-7-11-20)22(24(23)18(2)32-34)14-13-19-9-8-12-21(17-19)27(28,29)30/h5-12,17,22,25H,4,13-16H2,1-3H3,(H,31,35)
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n/an/a 358n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50313177
PNG
(2-(1-ethyl-4-(3-fluorophenethyl)-3-methyl-6,7-dihy...)
Show SMILES CCn1nc(C)c2C(CCc3cccc(F)c3)N(CCc12)C(C(=O)NC)c1ccccc1
Show InChI InChI=1S/C26H31FN4O/c1-4-31-23-15-16-30(25(26(32)28-3)20-10-6-5-7-11-20)22(24(23)18(2)29-31)14-13-19-9-8-12-21(27)17-19/h5-12,17,22,25H,4,13-16H2,1-3H3,(H,28,32)
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n/an/a 402n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50313176
PNG
(2-(1-ethyl-4-(2-fluorophenethyl)-3-methyl-6,7-dihy...)
Show SMILES CCn1nc(C)c2C(CCc3ccccc3F)N(CCc12)C(C(=O)NC)c1ccccc1
Show InChI InChI=1S/C26H31FN4O/c1-4-31-23-16-17-30(25(26(32)28-3)20-11-6-5-7-12-20)22(24(23)18(2)29-31)15-14-19-10-8-9-13-21(19)27/h5-13,22,25H,4,14-17H2,1-3H3,(H,28,32)
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n/an/a 669n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50313182
PNG
(2-(1-ethyl-3-methyl-4-(4-(trifluoromethyl)benzyl)-...)
Show SMILES CCn1nc(C)c2C(Cc3ccc(cc3)C(F)(F)F)N(CCc12)C(C(=O)NC)c1ccccc1
Show InChI InChI=1S/C26H29F3N4O/c1-4-33-21-14-15-32(24(25(34)30-3)19-8-6-5-7-9-19)22(23(21)17(2)31-33)16-18-10-12-20(13-11-18)26(27,28)29/h5-13,22,24H,4,14-16H2,1-3H3,(H,30,34)
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n/an/a 769n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50313180
PNG
(2-(4-(4-chlorophenethyl)-1-ethyl-3-methyl-6,7-dihy...)
Show SMILES CCn1nc(C)c2C(CCc3ccc(Cl)cc3)N(CCc12)C(C(=O)NC)c1ccccc1
Show InChI InChI=1S/C26H31ClN4O/c1-4-31-23-16-17-30(25(26(32)28-3)20-8-6-5-7-9-20)22(24(23)18(2)29-31)15-12-19-10-13-21(27)14-11-19/h5-11,13-14,22,25H,4,12,15-17H2,1-3H3,(H,28,32)
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n/an/a 993n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50313168
PNG
(2-(1-ethyl-3-methyl-4-(2-methylphenethyl)-6,7-dihy...)
Show SMILES CCn1nc(C)c2C(CCc3ccccc3C)N(CCc12)C(C(=O)NC)c1ccccc1
Show InChI InChI=1S/C27H34N4O/c1-5-31-24-17-18-30(26(27(32)28-4)22-13-7-6-8-14-22)23(25(24)20(3)29-31)16-15-21-12-10-9-11-19(21)2/h6-14,23,26H,5,15-18H2,1-4H3,(H,28,32)
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n/an/a 1.03E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50313173
PNG
((R)-2-((R)-1-ethyl-4-(4-ethylphenethyl)-3-methyl-6...)
Show SMILES CCc1ccc(CC[C@H]2N(CCc3c2c(C)nn3CC)[C@@H](C(=O)NC)c2ccccc2)cc1
Show InChI InChI=1S/C28H36N4O/c1-5-21-12-14-22(15-13-21)16-17-24-26-20(3)30-32(6-2)25(26)18-19-31(24)27(28(33)29-4)23-10-8-7-9-11-23/h7-15,24,27H,5-6,16-19H2,1-4H3,(H,29,33)/t24-,27-/m1/s1
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n/an/a 1.42E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50313175
PNG
((R)-2-((R)-1-ethyl-4-(4-isopropylphenethyl)-3-meth...)
Show SMILES CCn1nc(C)c2[C@@H](CCc3ccc(cc3)C(C)C)N(CCc12)[C@@H](C(=O)NC)c1ccccc1
Show InChI InChI=1S/C29H38N4O/c1-6-33-26-18-19-32(28(29(34)30-5)24-10-8-7-9-11-24)25(27(26)21(4)31-33)17-14-22-12-15-23(16-13-22)20(2)3/h7-13,15-16,20,25,28H,6,14,17-19H2,1-5H3,(H,30,34)/t25-,28-/m1/s1
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n/an/a 1.92E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50313181
PNG
((R)-2-((R)-1-ethyl-3-methyl-4-(p-tolyloxymethyl)-6...)
Show SMILES CCn1nc(C)c2[C@H](COc3ccc(C)cc3)N(CCc12)[C@@H](C(=O)NC)c1ccccc1
Show InChI InChI=1S/C26H32N4O2/c1-5-30-22-15-16-29(25(26(31)27-4)20-9-7-6-8-10-20)23(24(22)19(3)28-30)17-32-21-13-11-18(2)12-14-21/h6-14,23,25H,5,15-17H2,1-4H3,(H,27,31)/t23-,25+/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50313171
PNG
(2-(1-ethyl-4-(4-methoxyphenethyl)-3-methyl-6,7-dih...)
Show SMILES CCn1nc(C)c2C(CCc3ccc(OC)cc3)N(CCc12)C(C(=O)NC)c1ccccc1
Show InChI InChI=1S/C27H34N4O2/c1-5-31-24-17-18-30(26(27(32)28-3)21-9-7-6-8-10-21)23(25(24)19(2)29-31)16-13-20-11-14-22(33-4)15-12-20/h6-12,14-15,23,26H,5,13,16-18H2,1-4H3,(H,28,32)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 1539-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.070
BindingDB Entry DOI: 10.7270/Q2FB5324
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%