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PubMed code 20933413

Compile data set for download or QSAR
Found 74 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/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417257
PNG
(SB-649868)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
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 0.316n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417257
PNG
(SB-649868)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
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 0.398n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50330005
PNG
(CHEMBL1271489 | N-(3,5-dimethylphenyl)-2-(4-(furan...)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-14-9-15(2)11-17(10-14)23-20(27)13-30-22-25-24-21(19-6-8-28-16(19)3)26(22)12-18-5-4-7-29-18/h4-11H,12-13H2,1-3H3,(H,23,27)
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 1.58n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417244
PNG
(CHEMBL1271490)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-14-6-7-17(11-15(14)2)23-20(27)13-30-22-25-24-21(19-8-10-28-16(19)3)26(22)12-18-5-4-9-29-18/h4-11H,12-13H2,1-3H3,(H,23,27)
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 2.51n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417231
PNG
(CHEMBL1271649)
Show SMILES COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O4S/c1-14-6-7-19(28-3)18(11-14)23-20(27)13-31-22-25-24-21(17-8-10-29-15(17)2)26(22)12-16-5-4-9-30-16/h4-11H,12-13H2,1-3H3,(H,23,27)
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 15.8n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417233
PNG
(CHEMBL1272043)
Show SMILES CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1
Show InChI InChI=1S/C22H20N4O4S/c1-14(27)16-5-7-17(8-6-16)23-20(28)13-31-22-25-24-21(19-9-11-29-15(19)2)26(22)12-18-4-3-10-30-18/h3-11H,12-13H2,1-2H3,(H,23,28)
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 31.6n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417256
PNG
(CHEMBL1271702)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2ccc(C)cc2)n1Cc1ccco1
Show InChI InChI=1S/C21H20N4O3S/c1-14-5-7-16(8-6-14)22-19(26)13-29-21-24-23-20(18-9-11-27-15(18)2)25(21)12-17-4-3-10-28-17/h3-11H,12-13H2,1-2H3,(H,22,26)
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 39.8n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417239
PNG
(CHEMBL1271650)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1Cc1ccco1
Show InChI InChI=1S/C20H16ClFN4O3S/c1-12-15(6-8-28-12)19-24-25-20(26(19)10-14-3-2-7-29-14)30-11-18(27)23-13-4-5-17(22)16(21)9-13/h2-9H,10-11H2,1H3,(H,23,27)
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 39.8n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417232
PNG
(CHEMBL1271760)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cccc(C)c2)n1Cc1ccco1
Show InChI InChI=1S/C21H20N4O3S/c1-14-5-3-6-16(11-14)22-19(26)13-29-21-24-23-20(18-8-10-27-15(18)2)25(21)12-17-7-4-9-28-17/h3-11H,12-13H2,1-2H3,(H,22,26)
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 50.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417236
PNG
(CHEMBL1271933)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1Cc1ccco1
Show InChI InChI=1S/C20H17ClN4O3S/c1-13-17(7-9-27-13)19-23-24-20(25(19)11-16-6-3-8-28-16)29-12-18(26)22-15-5-2-4-14(21)10-15/h2-10H,11-12H2,1H3,(H,22,26)
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 63.1n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417235
PNG
(CHEMBL1271878)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1Cc1ccco1
Show InChI InChI=1S/C20H17ClN4O3S/c1-13-17(8-10-27-13)19-23-24-20(25(19)11-16-3-2-9-28-16)29-12-18(26)22-15-6-4-14(21)5-7-15/h2-10H,11-12H2,1H3,(H,22,26)
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 100n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417255
PNG
(CHEMBL1272150)
Show SMILES Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)n1
Show InChI InChI=1S/C18H17N5O3S2/c1-11-9-27-17(19-11)20-15(24)10-28-18-22-21-16(14-5-7-25-12(14)2)23(18)8-13-4-3-6-26-13/h3-7,9H,8,10H2,1-2H3,(H,19,20,24)
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 100n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417254
PNG
(CHEMBL1271819)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1Cc1ccco1
Show InChI InChI=1S/C20H17FN4O3S/c1-13-17(8-10-27-13)19-23-24-20(25(19)11-16-3-2-9-28-16)29-12-18(26)22-15-6-4-14(21)5-7-15/h2-10H,11-12H2,1H3,(H,22,26)
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 158n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417243
PNG
(CHEMBL1272095)
Show SMILES CN(C)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1
Show InChI InChI=1S/C22H23N5O3S/c1-15-19(10-12-29-15)21-24-25-22(27(21)13-18-5-4-11-30-18)31-14-20(28)23-16-6-8-17(9-7-16)26(2)3/h4-12H,13-14H2,1-3H3,(H,23,28)
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 158n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417253
PNG
(CHEMBL1271989)
Show SMILES COc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1
Show InChI InChI=1S/C21H20N4O4S/c1-14-18(9-11-28-14)20-23-24-21(25(20)12-17-4-3-10-29-17)30-13-19(26)22-15-5-7-16(27-2)8-6-15/h3-11H,12-13H2,1-2H3,(H,22,26)
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 200n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417252
PNG
(CHEMBL1271990)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cccc(c2)-c2ccc3OCOc3c2)n1Cc1ccco1
Show InChI InChI=1S/C27H22N4O5S/c1-17-22(9-11-33-17)26-29-30-27(31(26)14-21-6-3-10-34-21)37-15-25(32)28-20-5-2-4-18(12-20)19-7-8-23-24(13-19)36-16-35-23/h2-13H,14-16H2,1H3,(H,28,32)
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 251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417230
PNG
(CHEMBL1272044)
Show SMILES CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1
Show InChI InChI=1S/C22H20N4O4S/c1-14(27)16-5-3-6-17(11-16)23-20(28)13-31-22-25-24-21(19-8-10-29-15(19)2)26(22)12-18-7-4-9-30-18/h3-11H,12-13H2,1-2H3,(H,23,28)
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 316n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417251
PNG
(CHEMBL1272308)
Show SMILES Cc1occc1-c1nnc(SCC(=O)N(c2cc(C)cc(C)c2)c2ccccn2)n1Cc1ccco1
Show InChI InChI=1S/C27H25N5O3S/c1-18-13-19(2)15-21(14-18)32(24-8-4-5-10-28-24)25(33)17-36-27-30-29-26(23-9-12-34-20(23)3)31(27)16-22-7-6-11-35-22/h4-15H,16-17H2,1-3H3
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 398n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417249
PNG
(CHEMBL1271543)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cc(C)ccc2C)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-14-6-7-15(2)19(11-14)23-20(27)13-30-22-25-24-21(18-8-10-28-16(18)3)26(22)12-17-5-4-9-29-17/h4-11H,12-13H2,1-3H3,(H,23,27)
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 398n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417250
PNG
(CHEMBL1272151)
Show SMILES Cc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)s1
Show InChI InChI=1S/C17H16N6O3S2/c1-10-13(5-7-25-10)15-20-22-17(23(15)8-12-4-3-6-26-12)27-9-14(24)18-16-21-19-11(2)28-16/h3-7H,8-9H2,1-2H3,(H,18,21,24)
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 398n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417248
PNG
(CHEMBL1271934)
Show SMILES COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
Show InChI InChI=1S/C21H20N4O4S/c1-14-16(9-11-28-14)20-23-24-21(25(20)12-15-6-5-10-29-15)30-13-19(26)22-17-7-3-4-8-18(17)27-2/h3-11H,12-13H2,1-2H3,(H,22,26)
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 501n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417246
PNG
(CHEMBL1271542)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2ccc(C)cc2C)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-14-6-7-19(15(2)11-14)23-20(27)13-30-22-25-24-21(18-8-10-28-16(18)3)26(22)12-17-5-4-9-29-17/h4-11H,12-13H2,1-3H3,(H,23,27)
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 501n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417247
PNG
(CHEMBL1271820)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cccc(F)c2)n1Cc1ccco1
Show InChI InChI=1S/C20H17FN4O3S/c1-13-17(7-9-27-13)19-23-24-20(25(19)11-16-6-3-8-28-16)29-12-18(26)22-15-5-2-4-14(21)10-15/h2-10H,11-12H2,1H3,(H,22,26)
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 501n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417244
PNG
(CHEMBL1271490)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-14-6-7-17(11-15(14)2)23-20(27)13-30-22-25-24-21(19-8-10-28-16(19)3)26(22)12-18-5-4-9-29-18/h4-11H,12-13H2,1-3H3,(H,23,27)
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 631n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417245
PNG
(CHEMBL1271491)
Show SMILES Cc1occc1-c1nnc(SCC(=O)N(C2CNCCN2)c2cc(C)cc(C)c2)n1Cc1ccco1
Show InChI InChI=1S/C26H30N6O3S/c1-17-11-18(2)13-20(12-17)32(23-14-27-7-8-28-23)24(33)16-36-26-30-29-25(22-6-10-34-19(22)3)31(26)15-21-5-4-9-35-21/h4-6,9-13,23,27-28H,7-8,14-16H2,1-3H3
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 631n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417243
PNG
(CHEMBL1272095)
Show SMILES CN(C)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1
Show InChI InChI=1S/C22H23N5O3S/c1-15-19(10-12-29-15)21-24-25-22(27(21)13-18-5-4-11-30-18)31-14-20(28)23-16-6-8-17(9-7-16)26(2)3/h4-12H,13-14H2,1-3H3,(H,23,28)
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 794n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50330005
PNG
(CHEMBL1271489 | N-(3,5-dimethylphenyl)-2-(4-(furan...)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-14-9-15(2)11-17(10-14)23-20(27)13-30-22-25-24-21(19-6-8-28-16(19)3)26(22)12-18-5-4-7-29-18/h4-11H,12-13H2,1-3H3,(H,23,27)
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 794n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417240
PNG
(CHEMBL1271701)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1Cc1ccco1
Show InChI InChI=1S/C20H18N4O3S/c1-14-17(9-11-26-14)19-22-23-20(24(19)12-16-8-5-10-27-16)28-13-18(25)21-15-6-3-2-4-7-15/h2-11H,12-13H2,1H3,(H,21,25)
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 1.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417242
PNG
(CHEMBL1272206)
Show SMILES Cc1occc1-c1nnc(SCC(=O)NN2CCc3ccccc23)n1Cc1ccco1
Show InChI InChI=1S/C22H21N5O3S/c1-15-18(9-12-29-15)21-23-24-22(26(21)13-17-6-4-11-30-17)31-14-20(28)25-27-10-8-16-5-2-3-7-19(16)27/h2-7,9,11-12H,8,10,13-14H2,1H3,(H,25,28)
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 1.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417241
PNG
(CHEMBL1272096)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2nccs2)n1Cc1ccco1
Show InChI InChI=1S/C17H15N5O3S2/c1-11-13(4-7-24-11)15-20-21-17(22(15)9-12-3-2-6-25-12)27-10-14(23)19-16-18-5-8-26-16/h2-8H,9-10H2,1H3,(H,18,19,23)
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 1.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417239
PNG
(CHEMBL1271650)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1Cc1ccco1
Show InChI InChI=1S/C20H16ClFN4O3S/c1-12-15(6-8-28-12)19-24-25-20(26(19)10-14-3-2-7-29-14)30-11-18(27)23-13-4-5-17(22)16(21)9-13/h2-9H,10-11H2,1H3,(H,23,27)
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 1.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417246
PNG
(CHEMBL1271542)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2ccc(C)cc2C)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-14-6-7-19(15(2)11-14)23-20(27)13-30-22-25-24-21(18-8-10-28-16(18)3)26(22)12-17-5-4-9-29-17/h4-11H,12-13H2,1-3H3,(H,23,27)
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 1.26E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417238
PNG
(CHEMBL1272205)
Show SMILES Cc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-16-19(10-13-28-16)21-24-25-22(26(21)14-18-8-5-12-29-18)30-15-20(27)23-11-9-17-6-3-2-4-7-17/h2-8,10,12-13H,9,11,14-15H2,1H3,(H,23,27)
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 1.58E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417235
PNG
(CHEMBL1271878)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1Cc1ccco1
Show InChI InChI=1S/C20H17ClN4O3S/c1-13-17(8-10-27-13)19-23-24-20(25(19)11-16-3-2-9-28-16)29-12-18(26)22-15-6-4-14(21)5-7-15/h2-10H,11-12H2,1H3,(H,22,26)
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 2.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417237
PNG
(CHEMBL1272309)
Show SMILES Cc1occc1-c1nnc(SCC(=O)N(c2cccnc2)c2cc(C)cc(C)c2)n1Cc1ccco1
Show InChI InChI=1S/C27H25N5O3S/c1-18-12-19(2)14-22(13-18)32(21-6-4-9-28-15-21)25(33)17-36-27-30-29-26(24-8-11-34-20(24)3)31(27)16-23-7-5-10-35-23/h4-15H,16-17H2,1-3H3
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 2.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417236
PNG
(CHEMBL1271933)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1Cc1ccco1
Show InChI InChI=1S/C20H17ClN4O3S/c1-13-17(7-9-27-13)19-23-24-20(25(19)11-16-6-3-8-28-16)29-12-18(26)22-15-5-2-4-14(21)10-15/h2-10H,11-12H2,1H3,(H,22,26)
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 2.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417234
PNG
(CHEMBL1271877)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2F)n1Cc1ccco1
Show InChI InChI=1S/C20H17FN4O3S/c1-13-15(8-10-27-13)19-23-24-20(25(19)11-14-5-4-9-28-14)29-12-18(26)22-17-7-3-2-6-16(17)21/h2-10H,11-12H2,1H3,(H,22,26)
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 2.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417232
PNG
(CHEMBL1271760)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cccc(C)c2)n1Cc1ccco1
Show InChI InChI=1S/C21H20N4O3S/c1-14-5-3-6-16(11-14)22-19(26)13-29-21-24-23-20(18-8-10-27-15(18)2)25(21)12-17-7-4-9-28-17/h3-11H,12-13H2,1-2H3,(H,22,26)
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 2.51E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417231
PNG
(CHEMBL1271649)
Show SMILES COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O4S/c1-14-6-7-19(28-3)18(11-14)23-20(27)13-31-22-25-24-21(17-8-10-29-15(17)2)26(22)12-16-5-4-9-30-16/h4-11H,12-13H2,1-3H3,(H,23,27)
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 2.51E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417233
PNG
(CHEMBL1272043)
Show SMILES CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1
Show InChI InChI=1S/C22H20N4O4S/c1-14(27)16-5-7-17(8-6-16)23-20(28)13-31-22-25-24-21(19-9-11-29-15(19)2)26(22)12-18-4-3-10-30-18/h3-11H,12-13H2,1-2H3,(H,23,28)
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 2.51E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417230
PNG
(CHEMBL1272044)
Show SMILES CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1
Show InChI InChI=1S/C22H20N4O4S/c1-14(27)16-5-3-6-17(11-16)23-20(28)13-31-22-25-24-21(19-8-10-29-15(19)2)26(22)12-18-7-4-9-30-18/h3-11H,12-13H2,1-2H3,(H,23,28)
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 3.16E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417247
PNG
(CHEMBL1271820)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cccc(F)c2)n1Cc1ccco1
Show InChI InChI=1S/C20H17FN4O3S/c1-13-17(7-9-27-13)19-23-24-20(25(19)11-16-6-3-8-28-16)29-12-18(26)22-15-5-2-4-14(21)10-15/h2-10H,11-12H2,1H3,(H,22,26)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417251
PNG
(CHEMBL1272308)
Show SMILES Cc1occc1-c1nnc(SCC(=O)N(c2cc(C)cc(C)c2)c2ccccn2)n1Cc1ccco1
Show InChI InChI=1S/C27H25N5O3S/c1-18-13-19(2)15-21(14-18)32(24-8-4-5-10-28-24)25(33)17-36-27-30-29-26(23-9-12-34-20(23)3)31(27)16-22-7-6-11-35-22/h4-15H,16-17H2,1-3H3
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417260
PNG
(CHEMBL1271761)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2C)n1Cc1ccco1
Show InChI InChI=1S/C21H20N4O3S/c1-14-6-3-4-8-18(14)22-19(26)13-29-21-24-23-20(17-9-11-27-15(17)2)25(21)12-16-7-5-10-28-16/h3-11H,12-13H2,1-2H3,(H,22,26)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417237
PNG
(CHEMBL1272309)
Show SMILES Cc1occc1-c1nnc(SCC(=O)N(c2cccnc2)c2cc(C)cc(C)c2)n1Cc1ccco1
Show InChI InChI=1S/C27H25N5O3S/c1-18-12-19(2)14-22(13-18)32(21-6-4-9-28-15-21)25(33)17-36-27-30-29-26(24-8-11-34-20(24)3)31(27)16-23-7-5-10-35-23/h4-15H,16-17H2,1-3H3
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417256
PNG
(CHEMBL1271702)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2ccc(C)cc2)n1Cc1ccco1
Show InChI InChI=1S/C21H20N4O3S/c1-14-5-7-16(8-6-14)22-19(26)13-29-21-24-23-20(18-9-11-27-15(18)2)25(21)12-17-4-3-10-28-17/h3-11H,12-13H2,1-2H3,(H,22,26)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417261
PNG
(CHEMBL1272259)
Show SMILES CCC(C)NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
Show InChI InChI=1S/C18H22N4O3S/c1-4-12(2)19-16(23)11-26-18-21-20-17(15-7-9-24-13(15)3)22(18)10-14-6-5-8-25-14/h5-9,12H,4,10-11H2,1-3H3,(H,19,23)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417242
PNG
(CHEMBL1272206)
Show SMILES Cc1occc1-c1nnc(SCC(=O)NN2CCc3ccccc23)n1Cc1ccco1
Show InChI InChI=1S/C22H21N5O3S/c1-15-18(9-12-29-15)21-23-24-22(26(21)13-17-6-4-11-30-17)31-14-20(28)25-27-10-8-16-5-2-3-7-19(16)27/h2-7,9,11-12H,8,10,13-14H2,1H3,(H,25,28)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417240
PNG
(CHEMBL1271701)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1Cc1ccco1
Show InChI InChI=1S/C20H18N4O3S/c1-14-17(9-11-26-14)19-22-23-20(24(19)12-16-8-5-10-27-16)28-13-18(25)21-15-6-3-2-4-7-15/h2-11H,12-13H2,1H3,(H,21,25)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417245
PNG
(CHEMBL1271491)
Show SMILES Cc1occc1-c1nnc(SCC(=O)N(C2CNCCN2)c2cc(C)cc(C)c2)n1Cc1ccco1
Show InChI InChI=1S/C26H30N6O3S/c1-17-11-18(2)13-20(12-17)32(23-14-27-7-8-28-23)24(33)16-36-26-30-29-25(22-6-10-34-19(22)3)31(26)15-21-5-4-9-35-21/h4-6,9-13,23,27-28H,7-8,14-16H2,1-3H3
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417249
PNG
(CHEMBL1271543)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cc(C)ccc2C)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-14-6-7-15(2)19(11-14)23-20(27)13-30-22-25-24-21(18-8-10-28-16(18)3)26(22)12-17-5-4-9-29-17/h4-11H,12-13H2,1-3H3,(H,23,27)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417262
PNG
(CHEMBL1272260)
Show SMILES Cc1occc1-c1nnc(SCC(N)=O)n1Cc1ccco1
Show InChI InChI=1S/C14H14N4O3S/c1-9-11(4-6-20-9)13-16-17-14(22-8-12(15)19)18(13)7-10-3-2-5-21-10/h2-6H,7-8H2,1H3,(H2,15,19)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417248
PNG
(CHEMBL1271934)
Show SMILES COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
Show InChI InChI=1S/C21H20N4O4S/c1-14-16(9-11-28-14)20-23-24-21(25(20)12-15-6-5-10-29-15)30-13-19(26)22-17-7-3-4-8-18(17)27-2/h3-11H,12-13H2,1-2H3,(H,22,26)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417261
PNG
(CHEMBL1272259)
Show SMILES CCC(C)NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
Show InChI InChI=1S/C18H22N4O3S/c1-4-12(2)19-16(23)11-26-18-21-20-17(15-7-9-24-13(15)3)22(18)10-14-6-5-8-25-14/h5-9,12H,4,10-11H2,1-3H3,(H,19,23)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417234
PNG
(CHEMBL1271877)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2F)n1Cc1ccco1
Show InChI InChI=1S/C20H17FN4O3S/c1-13-15(8-10-27-13)19-23-24-20(25(19)11-14-5-4-9-28-14)29-12-18(26)22-17-7-3-2-6-16(17)21/h2-10H,11-12H2,1H3,(H,22,26)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417255
PNG
(CHEMBL1272150)
Show SMILES Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)n1
Show InChI InChI=1S/C18H17N5O3S2/c1-11-9-27-17(19-11)20-15(24)10-28-18-22-21-16(14-5-7-25-12(14)2)23(18)8-13-4-3-6-26-13/h3-7,9H,8,10H2,1-2H3,(H,19,20,24)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417241
PNG
(CHEMBL1272096)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2nccs2)n1Cc1ccco1
Show InChI InChI=1S/C17H15N5O3S2/c1-11-13(4-7-24-11)15-20-21-17(22(15)9-12-3-2-6-25-12)27-10-14(23)19-16-18-5-8-26-16/h2-8H,9-10H2,1H3,(H,18,19,23)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417258
PNG
(CHEMBL1271598)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2c(C)cccc2C)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-14-6-4-7-15(2)20(14)23-19(27)13-30-22-25-24-21(18-9-11-28-16(18)3)26(22)12-17-8-5-10-29-17/h4-11H,12-13H2,1-3H3,(H,23,27)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417252
PNG
(CHEMBL1271990)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cccc(c2)-c2ccc3OCOc3c2)n1Cc1ccco1
Show InChI InChI=1S/C27H22N4O5S/c1-17-22(9-11-33-17)26-29-30-27(31(26)14-21-6-3-10-34-21)37-15-25(32)28-20-5-2-4-18(12-20)19-7-8-23-24(13-19)36-16-35-23/h2-13H,14-16H2,1H3,(H,28,32)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417250
PNG
(CHEMBL1272151)
Show SMILES Cc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)s1
Show InChI InChI=1S/C17H16N6O3S2/c1-10-13(5-7-25-10)15-20-22-17(23(15)8-12-4-3-6-26-12)27-9-14(24)18-16-21-19-11(2)28-16/h3-7H,8-9H2,1-2H3,(H,18,21,24)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417262
PNG
(CHEMBL1272260)
Show SMILES Cc1occc1-c1nnc(SCC(N)=O)n1Cc1ccco1
Show InChI InChI=1S/C14H14N4O3S/c1-9-11(4-6-20-9)13-16-17-14(22-8-12(15)19)18(13)7-10-3-2-5-21-10/h2-6H,7-8H2,1H3,(H2,15,19)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417259
PNG
(CHEMBL1271599)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cccc(C)c2C)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-14-6-4-8-19(15(14)2)23-20(27)13-30-22-25-24-21(18-9-11-28-16(18)3)26(22)12-17-7-5-10-29-17/h4-11H,12-13H2,1-3H3,(H,23,27)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417259
PNG
(CHEMBL1271599)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cccc(C)c2C)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-14-6-4-8-19(15(14)2)23-20(27)13-30-22-25-24-21(18-9-11-28-16(18)3)26(22)12-17-7-5-10-29-17/h4-11H,12-13H2,1-3H3,(H,23,27)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417238
PNG
(CHEMBL1272205)
Show SMILES Cc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-16-19(10-13-28-16)21-24-25-22(26(21)14-18-8-5-12-29-18)30-15-20(27)23-11-9-17-6-3-2-4-7-17/h2-8,10,12-13H,9,11,14-15H2,1H3,(H,23,27)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417253
PNG
(CHEMBL1271989)
Show SMILES COc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1
Show InChI InChI=1S/C21H20N4O4S/c1-14-18(9-11-28-14)20-23-24-21(25(20)12-17-4-3-10-29-17)30-13-19(26)22-15-5-7-16(27-2)8-6-15/h3-11H,12-13H2,1-2H3,(H,22,26)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417258
PNG
(CHEMBL1271598)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2c(C)cccc2C)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-14-6-4-7-15(2)20(14)23-19(27)13-30-22-25-24-21(18-9-11-28-16(18)3)26(22)12-17-8-5-10-29-17/h4-11H,12-13H2,1-3H3,(H,23,27)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50417260
PNG
(CHEMBL1271761)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2C)n1Cc1ccco1
Show InChI InChI=1S/C21H20N4O3S/c1-14-6-3-4-8-18(14)22-19(26)13-29-21-24-23-20(17-9-11-27-15(17)2)25(21)12-16-7-5-10-28-16/h3-11H,12-13H2,1-2H3,(H,22,26)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50417254
PNG
(CHEMBL1271819)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1Cc1ccco1
Show InChI InChI=1S/C20H17FN4O3S/c1-13-17(8-10-27-13)19-23-24-20(25(19)11-16-3-2-9-28-16)29-12-18(26)22-15-6-4-14(21)5-7-15/h2-10H,11-12H2,1H3,(H,22,26)
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>1.58E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50330005
PNG
(CHEMBL1271489 | N-(3,5-dimethylphenyl)-2-(4-(furan...)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-14-9-15(2)11-17(10-14)23-20(27)13-30-22-25-24-21(19-6-8-28-16(19)3)26(22)12-18-5-4-7-29-18/h4-11H,12-13H2,1-3H3,(H,23,27)
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n/an/a 2.00E+3n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using DEF substrate by CYPEX bactosome P450 inhibition assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50330005
PNG
(CHEMBL1271489 | N-(3,5-dimethylphenyl)-2-(4-(furan...)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-14-9-15(2)11-17(10-14)23-20(27)13-30-22-25-24-21(19-6-8-28-16(19)3)26(22)12-18-5-4-7-29-18/h4-11H,12-13H2,1-3H3,(H,23,27)
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n/an/a>5.00E+3n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 by CYPEX bactosome P450 inhibition assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50330005
PNG
(CHEMBL1271489 | N-(3,5-dimethylphenyl)-2-(4-(furan...)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-14-9-15(2)11-17(10-14)23-20(27)13-30-22-25-24-21(19-6-8-28-16(19)3)26(22)12-18-5-4-7-29-18/h4-11H,12-13H2,1-3H3,(H,23,27)
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n/an/a>5.00E+3n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 by CYPEX bactosome P450 inhibition assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50330005
PNG
(CHEMBL1271489 | N-(3,5-dimethylphenyl)-2-(4-(furan...)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-14-9-15(2)11-17(10-14)23-20(27)13-30-22-25-24-21(19-6-8-28-16(19)3)26(22)12-18-5-4-7-29-18/h4-11H,12-13H2,1-3H3,(H,23,27)
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n/an/a>5.00E+3n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 by CYPEX bactosome P450 inhibition assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50330005
PNG
(CHEMBL1271489 | N-(3,5-dimethylphenyl)-2-(4-(furan...)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-14-9-15(2)11-17(10-14)23-20(27)13-30-22-25-24-21(19-6-8-28-16(19)3)26(22)12-18-5-4-7-29-18/h4-11H,12-13H2,1-3H3,(H,23,27)
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n/an/a>5.00E+3n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 by CYPEX bactosome P450 inhibition assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50330005
PNG
(CHEMBL1271489 | N-(3,5-dimethylphenyl)-2-(4-(furan...)
Show SMILES Cc1occc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1Cc1ccco1
Show InChI InChI=1S/C22H22N4O3S/c1-14-9-15(2)11-17(10-14)23-20(27)13-30-22-25-24-21(19-6-8-28-16(19)3)26(22)12-18-5-4-7-29-18/h4-11H,12-13H2,1-3H3,(H,23,27)
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n/an/a>5.00E+3n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 by CYPEX bactosome P450 inhibition assay

Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%