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PubMed code 21924608

Compile data set for download or QSAR
Found 16 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))		BDBM50355815
PNG
(CHEMBL1911942)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N1CCOC11CCN(CC1F)C(=O)Nc1ccccc1
Show InChI InChI=1S/C22H26FN3O6S/c1-30-18-9-8-17(14-19(18)31-2)33(28,29)26-12-13-32-22(26)10-11-25(15-20(22)23)21(27)24-16-6-4-3-5-7-16/h3-9,14,20H,10-13,15H2,1-2H3,(H,24,27)
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n/an/a 3.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company

Curated by ChEMBL


Assay Description
Antagonist activity at OX2R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium...

Bioorg Med Chem Lett 21: 6409-13 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.094
BindingDB Entry DOI: 10.7270/Q23F4Q24
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50355814
PNG
(CHEMBL1911941)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCOC11CCN(CC1F)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H24FN3O5S/c1-29-17-7-9-18(10-8-17)31(27,28)25-13-14-30-21(25)11-12-24(15-19(21)22)20(26)23-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3,(H,23,26)
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n/an/a 87n/an/an/an/an/an/a



Takeda Pharmaceutical Company

Curated by ChEMBL


Assay Description
Antagonist activity at OX2R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium...

Bioorg Med Chem Lett 21: 6409-13 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.094
BindingDB Entry DOI: 10.7270/Q23F4Q24
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50355813
PNG
(CHEMBL1911940)
Show SMILES COc1cccc(c1)S(=O)(=O)N1CCOC11CCN(CC1F)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H24FN3O5S/c1-29-17-8-5-9-18(14-17)31(27,28)25-12-13-30-21(25)10-11-24(15-19(21)22)20(26)23-16-6-3-2-4-7-16/h2-9,14,19H,10-13,15H2,1H3,(H,23,26)
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n/an/a 130n/an/an/an/an/an/a



Takeda Pharmaceutical Company

Curated by ChEMBL


Assay Description
Antagonist activity at OX2R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium...

Bioorg Med Chem Lett 21: 6409-13 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.094
BindingDB Entry DOI: 10.7270/Q23F4Q24
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50419320
PNG
(CHEMBL2092734)
Show SMILES F[C@@H]1CN(CCC11OCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C20H22FN3O4S/c21-18-15-23(19(25)22-16-7-3-1-4-8-16)12-11-20(18)24(13-14-28-20)29(26,27)17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,22,25)/t18-,20?/m1/s1
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n/an/a 170n/an/an/an/an/an/a



Takeda Pharmaceutical Company

Curated by ChEMBL


Assay Description
Antagonist activity at OX2R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium...

Bioorg Med Chem Lett 21: 6409-13 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.094
BindingDB Entry DOI: 10.7270/Q23F4Q24
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50419321
PNG
(CHEMBL2092888)
Show SMILES F[C@H]1CN(CCC11OCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C20H22FN3O4S/c21-18-15-23(19(25)22-16-7-3-1-4-8-16)12-11-20(18)24(13-14-28-20)29(26,27)17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,22,25)/t18-,20?/m0/s1
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n/an/a 220n/an/an/an/an/an/a



Takeda Pharmaceutical Company

Curated by ChEMBL


Assay Description
Antagonist activity at OX2R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium...

Bioorg Med Chem Lett 21: 6409-13 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.094
BindingDB Entry DOI: 10.7270/Q23F4Q24
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50355809
PNG
(CHEMBL1911936)
Show SMILES O=S(=O)(N1CCOC11CCN(CC1)c1cnc2ccccc2n1)c1ccccc1
Show InChI InChI=1S/C21H22N4O3S/c26-29(27,17-6-2-1-3-7-17)25-14-15-28-21(25)10-12-24(13-11-21)20-16-22-18-8-4-5-9-19(18)23-20/h1-9,16H,10-15H2
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n/an/a 230n/an/an/an/an/an/a



Takeda Pharmaceutical Company

Curated by ChEMBL


Assay Description
Antagonist activity at OX2R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium...

Bioorg Med Chem Lett 21: 6409-13 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.094
BindingDB Entry DOI: 10.7270/Q23F4Q24
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50419320
PNG
(CHEMBL2092734)
Show SMILES F[C@@H]1CN(CCC11OCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C20H22FN3O4S/c21-18-15-23(19(25)22-16-7-3-1-4-8-16)12-11-20(18)24(13-14-28-20)29(26,27)17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,22,25)/t18-,20?/m1/s1
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n/an/a 280n/an/an/an/an/an/a



Takeda Pharmaceutical Company

Curated by ChEMBL


Assay Description
Antagonist activity at OX1R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium...

Bioorg Med Chem Lett 21: 6409-13 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.094
BindingDB Entry DOI: 10.7270/Q23F4Q24
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50355810
PNG
(CHEMBL1911937)
Show SMILES O=C(Nc1ccccc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H23N3O4S/c24-19(21-17-7-3-1-4-8-17)22-13-11-20(12-14-22)23(15-16-27-20)28(25,26)18-9-5-2-6-10-18/h1-10H,11-16H2,(H,21,24)
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n/an/a 710n/an/an/an/an/an/a



Takeda Pharmaceutical Company

Curated by ChEMBL


Assay Description
Antagonist activity at OX2R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium...

Bioorg Med Chem Lett 21: 6409-13 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.094
BindingDB Entry DOI: 10.7270/Q23F4Q24
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50355812
PNG
(CHEMBL1911939)
Show SMILES FC1(F)CN(CCC11OCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C20H21F2N3O4S/c21-19(22)15-24(18(26)23-16-7-3-1-4-8-16)12-11-20(19)25(13-14-29-20)30(27,28)17-9-5-2-6-10-17/h1-10H,11-15H2,(H,23,26)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company

Curated by ChEMBL


Assay Description
Antagonist activity at OX2R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium...

Bioorg Med Chem Lett 21: 6409-13 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.094
BindingDB Entry DOI: 10.7270/Q23F4Q24
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50355815
PNG
(CHEMBL1911942)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N1CCOC11CCN(CC1F)C(=O)Nc1ccccc1
Show InChI InChI=1S/C22H26FN3O6S/c1-30-18-9-8-17(14-19(18)31-2)33(28,29)26-12-13-32-22(26)10-11-25(15-20(22)23)21(27)24-16-6-4-3-5-7-16/h3-9,14,20H,10-13,15H2,1-2H3,(H,24,27)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company

Curated by ChEMBL


Assay Description
Antagonist activity at OX1R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium...

Bioorg Med Chem Lett 21: 6409-13 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.094
BindingDB Entry DOI: 10.7270/Q23F4Q24
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50355814
PNG
(CHEMBL1911941)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCOC11CCN(CC1F)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H24FN3O5S/c1-29-17-7-9-18(10-8-17)31(27,28)25-13-14-30-21(25)11-12-24(15-19(21)22)20(26)23-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3,(H,23,26)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company

Curated by ChEMBL


Assay Description
Antagonist activity at OX1R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium...

Bioorg Med Chem Lett 21: 6409-13 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.094
BindingDB Entry DOI: 10.7270/Q23F4Q24
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50355809
PNG
(CHEMBL1911936)
Show SMILES O=S(=O)(N1CCOC11CCN(CC1)c1cnc2ccccc2n1)c1ccccc1
Show InChI InChI=1S/C21H22N4O3S/c26-29(27,17-6-2-1-3-7-17)25-14-15-28-21(25)10-12-24(13-11-21)20-16-22-18-8-4-5-9-19(18)23-20/h1-9,16H,10-15H2
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n/an/a 1.60E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company

Curated by ChEMBL


Assay Description
Antagonist activity at OX1R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium...

Bioorg Med Chem Lett 21: 6409-13 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.094
BindingDB Entry DOI: 10.7270/Q23F4Q24
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50355813
PNG
(CHEMBL1911940)
Show SMILES COc1cccc(c1)S(=O)(=O)N1CCOC11CCN(CC1F)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H24FN3O5S/c1-29-17-8-5-9-18(14-17)31(27,28)25-12-13-30-21(25)10-11-24(15-19(21)22)20(26)23-16-6-3-2-4-7-16/h2-9,14,19H,10-13,15H2,1H3,(H,23,26)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company

Curated by ChEMBL


Assay Description
Antagonist activity at OX1R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium...

Bioorg Med Chem Lett 21: 6409-13 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.094
BindingDB Entry DOI: 10.7270/Q23F4Q24
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50419321
PNG
(CHEMBL2092888)
Show SMILES F[C@H]1CN(CCC11OCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C20H22FN3O4S/c21-18-15-23(19(25)22-16-7-3-1-4-8-16)12-11-20(18)24(13-14-28-20)29(26,27)17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,22,25)/t18-,20?/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company

Curated by ChEMBL


Assay Description
Antagonist activity at OX1R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium...

Bioorg Med Chem Lett 21: 6409-13 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.094
BindingDB Entry DOI: 10.7270/Q23F4Q24
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50355810
PNG
(CHEMBL1911937)
Show SMILES O=C(Nc1ccccc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H23N3O4S/c24-19(21-17-7-3-1-4-8-17)22-13-11-20(12-14-22)23(15-16-27-20)28(25,26)18-9-5-2-6-10-18/h1-10H,11-16H2,(H,21,24)
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n/an/a 6.30E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company

Curated by ChEMBL


Assay Description
Antagonist activity at OX1R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium...

Bioorg Med Chem Lett 21: 6409-13 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.094
BindingDB Entry DOI: 10.7270/Q23F4Q24
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50355812
PNG
(CHEMBL1911939)
Show SMILES FC1(F)CN(CCC11OCCN1S(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C20H21F2N3O4S/c21-19(22)15-24(18(26)23-16-7-3-1-4-8-16)12-11-20(19)25(13-14-29-20)30(27,28)17-9-5-2-6-10-17/h1-10H,11-15H2,(H,23,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company

Curated by ChEMBL


Assay Description
Antagonist activity at OX1R expressed in dihydrofolate reductase deficient CHO cells assessed as inhibition of orexin A-induced intracellular calcium...

Bioorg Med Chem Lett 21: 6409-13 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.094
BindingDB Entry DOI: 10.7270/Q23F4Q24
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%