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Compile Data Set for Download or QSAR

Found 129 hits with Last Name = 'naoe' and Initial = 'y'   
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))
BDBM50093793
PNG
(E-2006 | LEMBOREXANT | Lemborexant)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2cccc(F)c2)c(C)n1
Show InChI InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R expressed in HEK-293 cells assessed as inhibition of orexin A-induced calcium accumulation by FLIPR assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50093788
PNG
(CHEMBL3585957)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2cc(C)c(F)cn2)c2cccc(F)c2)c(C)n1
Show InChI InChI=1S/C19H28N2O/c22-19(17-9-5-2-6-10-17)20-18-12-14-21(15-18)13-11-16-7-3-1-4-8-16/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H,20,22)/t18-/m1/s1
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2n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50093815
PNG
(CHEMBL3585948)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(Cl)cn2)c2ccccc2)c(C)n1
Show InChI InChI=1S/C57H82Cl2N2O8/c1-33(2)14-12-15-34(3)43-20-21-44-40-19-18-38-26-35(22-24-56(38,10)45(40)23-25-57(43,44)11)16-13-17-39(36-27-41(50(64)46(58)29-36)52(66)60-31-48(62)68-54(4,5)6)37-28-42(51(65)47(59)30-37)53(67)61-32-49(63)69-55(7,8)9/h17,27-30,33-35,38,40,43-45,64-65H,12-16,18-26,31-32H2,1-11H3,(H,60,66)(H,61,67)/t34?,35-,38?,40?,43+,44?,45?,56-,57+/m0/s1
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2n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50093791
PNG
(CHEMBL3585955)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2cc(F)cc(F)c2)c(C)n1
Show InChI InChI=1S/C22H19F3N4O2/c1-12-19(10-26-13(2)28-12)31-11-22(14-5-16(24)7-17(25)6-14)8-18(22)21(30)29-20-4-3-15(23)9-27-20/h3-7,9-10,18H,8,11H2,1-2H3,(H,27,29,30)/t18-,22+/m0/s1
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3n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50093795
PNG
(CHEMBL3585952)
Show SMILES COc1cc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2ccccc2)ncc1F
Show InChI InChI=1S/C23H23FN4O3/c1-14-20(12-25-15(2)27-14)31-13-23(16-7-5-4-6-8-16)10-17(23)22(29)28-21-9-19(30-3)18(24)11-26-21/h4-9,11-12,17H,10,13H2,1-3H3,(H,26,28,29)/t17-,23+/m0/s1
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3n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50093793
PNG
(E-2006 | LEMBOREXANT | Lemborexant)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2cccc(F)c2)c(C)n1
Show InChI InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
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3n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50093788
PNG
(CHEMBL3585957)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2cc(C)c(F)cn2)c2cccc(F)c2)c(C)n1
Show InChI InChI=1S/C19H28N2O/c22-19(17-9-5-2-6-10-17)20-18-12-14-21(15-18)13-11-16-7-3-1-4-8-16/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H,20,22)/t18-/m1/s1
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4n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50093790
PNG
(CHEMBL3585956)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2ccc(F)c(F)c2)c(C)n1
Show InChI InChI=1S/C22H19F3N4O2/c1-12-19(10-26-13(2)28-12)31-11-22(14-3-5-17(24)18(25)7-14)8-16(22)21(30)29-20-6-4-15(23)9-27-20/h3-7,9-10,16H,8,11H2,1-2H3,(H,27,29,30)/t16-,22+/m0/s1
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4n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50093798
PNG
(CHEMBL3585951)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2cc(C)c(F)cn2)c2ccccc2)c(C)n1
Show InChI InChI=1S/C19H22N2O/c22-19(17-9-5-2-6-10-17)20-18-12-14-21(15-18)13-11-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,20,22)/t18-/m0/s1
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4n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50292929
PNG
(CHEMBL455136 | almorexant)
Show SMILES CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1
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4.70n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029064
PNG
(CHEMBL3343259)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)cc1OC
Show InChI InChI=1S/C25H23N3O4/c1-30-21-10-9-19(12-22(21)31-2)32-16-25(18-6-4-3-5-7-18)13-20(25)24(29)28-23-11-8-17(14-26)15-27-23/h3-12,15,20H,13,16H2,1-2H3,(H,27,28,29)/t20-,25+/m0/s1
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5n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029065
PNG
(CHEMBL3343260)
Show SMILES COc1ccc(OCC2(CC2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)cc1OC
Show InChI InChI=1S/C25H23N3O4/c1-30-21-10-9-19(12-22(21)31-2)32-16-25(18-6-4-3-5-7-18)13-20(25)24(29)28-23-11-8-17(14-26)15-27-23/h3-12,15,20H,13,16H2,1-2H3,(H,27,28,29)
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5n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50093793
PNG
(E-2006 | LEMBOREXANT | Lemborexant)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2cccc(F)c2)c(C)n1
Show InChI InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
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5.70n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R expressed in HEK-293 cells assessed as inhibition of orexin A-induced calcium accumulation by FLIPR assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50093795
PNG
(CHEMBL3585952)
Show SMILES COc1cc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2ccccc2)ncc1F
Show InChI InChI=1S/C23H23FN4O3/c1-14-20(12-25-15(2)27-14)31-13-23(16-7-5-4-6-8-16)10-17(23)22(29)28-21-9-19(30-3)18(24)11-26-21/h4-9,11-12,17H,10,13H2,1-3H3,(H,26,28,29)/t17-,23+/m0/s1
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6n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50093798
PNG
(CHEMBL3585951)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2cc(C)c(F)cn2)c2ccccc2)c(C)n1
Show InChI InChI=1S/C19H22N2O/c22-19(17-9-5-2-6-10-17)20-18-12-14-21(15-18)13-11-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,20,22)/t18-/m0/s1
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6n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50093793
PNG
(E-2006 | LEMBOREXANT | Lemborexant)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2cccc(F)c2)c(C)n1
Show InChI InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
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6n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50093791
PNG
(CHEMBL3585955)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2cc(F)cc(F)c2)c(C)n1
Show InChI InChI=1S/C22H19F3N4O2/c1-12-19(10-26-13(2)28-12)31-11-22(14-5-16(24)7-17(25)6-14)8-18(22)21(30)29-20-4-3-15(23)9-27-20/h3-7,9-10,18H,8,11H2,1-2H3,(H,27,29,30)/t18-,22+/m0/s1
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7n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50093900
PNG
(CHEMBL3585946)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2ccccc2)c(C)n1
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,18+,19+/m1/s1
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7n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50094022
PNG
(CHEMBL3585940)
Show SMILES CCc1nc(C)ncc1OC[C@]1(C[C@H]1C(=O)Nc1ccc(cn1)C#N)c1ccccc1
Show InChI InChI=1S/C24H23N5O2/c1-3-20-21(14-26-16(2)28-20)31-15-24(18-7-5-4-6-8-18)11-19(24)23(30)29-22-10-9-17(12-25)13-27-22/h4-10,13-14,19H,3,11,15H2,1-2H3,(H,27,29,30)/t19-,24+/m0/s1
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7n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50029044
PNG
(CHEMBL3343242)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2ccccc2)c2ccccc2)cc1OC
Show InChI InChI=1S/C25H25NO4/c1-28-22-14-13-20(15-23(22)29-2)30-17-25(18-9-5-3-6-10-18)16-21(25)24(27)26-19-11-7-4-8-12-19/h3-15,21H,16-17H2,1-2H3,(H,26,27)/t21-,25+/m0/s1
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7.20n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029044
PNG
(CHEMBL3343242)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2ccccc2)c2ccccc2)cc1OC
Show InChI InChI=1S/C25H25NO4/c1-28-22-14-13-20(15-23(22)29-2)30-17-25(18-9-5-3-6-10-18)16-21(25)24(27)26-19-11-7-4-8-12-19/h3-15,21H,16-17H2,1-2H3,(H,26,27)/t21-,25+/m0/s1
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7.20n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM22920
PNG
(1-[(2R)-1-hydroxy-4-{6-[3-(1-methyl-1H-1,3-benzodi...)
Show SMILES Cn1c(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(c4)C(N)=O)c3c2)nc2ccccc12
Show InChI InChI=1S/C27H29N7O3/c1-32-23-5-3-2-4-21(23)31-25(32)8-9-26(36)30-19-7-6-18-10-12-33(24(18)14-19)13-11-20(16-35)34-15-22(27(28)37)29-17-34/h2-7,10,12,14-15,17,20,35H,8-9,11,13,16H2,1H3,(H2,28,37)(H,30,36)/t20-/m1/s1
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7.70 -45.8n/an/an/an/an/a7.422



Fujisawa Pharmaceutical Co., Ltd.



Assay Description
The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...


J Med Chem 47: 2728-31 (2004)


Article DOI: 10.1021/jm0499559
BindingDB Entry DOI: 10.7270/Q22F7KQT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50094039
PNG
(CHEMBL3585938)
Show SMILES CCn1cc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)c(C)n1
Show InChI InChI=1S/C149H249N47O42/c1-9-10-11-12-16-45-118(209)238-78-106(191-132(222)100(70-81(4)5)186-133(223)101(71-84-32-14-13-15-33-84)187-137(227)105(77-199)190-135(225)103(75-197)171-115(204)73-154)144(234)194-66-29-42-108(194)139(229)180-95(51-57-117(207)208)128(218)188-102(72-85-74-165-79-169-85)134(224)179-92(47-53-112(156)201)126(216)175-90(39-26-63-167-148(161)162)130(220)192-119(82(6)7)141(231)181-93(48-54-113(157)202)127(217)177-91(46-52-111(155)200)125(215)174-89(38-25-62-166-147(159)160)122(212)173-87(35-18-22-59-151)121(211)178-94(50-56-116(205)206)129(219)189-104(76-198)136(226)176-88(36-19-23-60-152)123(213)182-96(37-20-24-61-153)142(232)196-68-31-44-110(196)145(235)195-67-30-41-107(195)138(228)170-83(8)120(210)172-86(34-17-21-58-150)124(214)185-99(69-80(2)3)131(221)183-97(49-55-114(158)203)143(233)193-65-28-43-109(193)140(230)184-98(146(236)237)40-27-64-168-149(163)164/h13-15,32-33,74,79-83,86-110,119,197-199H,9-12,16-31,34-73,75-78,150-154H2,1-8H3,(H2,155,200)(H2,156,201)(H2,157,202)(H2,158,203)(H,165,169)(H,170,228)(H,171,204)(H,172,210)(H,173,212)(H,174,215)(H,175,216)(H,176,226)(H,177,217)(H,178,211)(H,179,224)(H,180,229)(H,181,231)(H,182,213)(H,183,221)(H,184,230)(H,185,214)(H,186,223)(H,187,227)(H,188,218)(H,189,219)(H,190,225)(H,191,222)(H,192,220)(H,205,206)(H,207,208)(H,236,237)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)/t83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107?,108+,109?,110?,119-/m0/s1
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8n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50093792
PNG
(CHEMBL3585954)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2ccc(F)cc2)c(C)n1
Show InChI InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-3-5-16(23)6-4-15)9-18(22)21(29)28-20-8-7-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
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8n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
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
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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8.5n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50094006
PNG
(CHEMBL3585942)
Show SMILES COCc1nc(C)ncc1OC[C@]1(C[C@H]1C(=O)Nc1ccc(cn1)C#N)c1ccccc1
Show InChI InChI=1S/C21H21NO4/c23-19-11-10-18(26-19)20-17-9-5-4-8-16(17)12-13-22(20)21(24)25-14-15-6-2-1-3-7-15/h1-9,18,20H,10-14H2/t18-,20-/m0/s1
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9n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM22950
PNG
(1-[(3R,4S)-4-hydroxy-1-(naphthalen-2-yloxy)pentan-...)
Show SMILES C[C@H](O)[C@@H](CCOc1ccc2ccccc2c1)n1cnc(c1)C(N)=O
Show InChI InChI=1S/C19H21N3O3/c1-13(23)18(22-11-17(19(20)24)21-12-22)8-9-25-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-13,18,23H,8-9H2,1H3,(H2,20,24)/t13-,18+/m0/s1
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9.80 -45.3n/an/an/an/an/a7.422



Fujisawa Pharmaceutical Co., Ltd.



Assay Description
The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...


J Med Chem 47: 2728-31 (2004)


Article DOI: 10.1021/jm0499559
BindingDB Entry DOI: 10.7270/Q22F7KQT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50093780
PNG
(CHEMBL3585936)
Show SMILES CCn1cc(OCC2(CC2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)c(C)n1
Show InChI InChI=1S/C23H23N5O2/c1-3-28-14-20(16(2)27-28)30-15-23(18-7-5-4-6-8-18)11-19(23)22(29)26-21-10-9-17(12-24)13-25-21/h4-10,13-14,19H,3,11,15H2,1-2H3,(H,25,26,29)
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10n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM22948
PNG
(1-[(1R,2S)-2-hydroxy-1-(2-naphthalen-1-ylethyl)pro...)
Show SMILES C[C@H](O)[C@@H](CCc1cccc2ccccc12)n1cnc(c1)C(N)=O
Show InChI InChI=1S/C19H21N3O2/c1-13(23)18(22-11-17(19(20)24)21-12-22)10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11-13,18,23H,9-10H2,1H3,(H2,20,24)/t13-,18+/m0/s1
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11 -45.0n/an/an/an/an/a7.422



Fujisawa Pharmaceutical Co., Ltd.



Assay Description
The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...


J Med Chem 47: 2728-31 (2004)


Article DOI: 10.1021/jm0499559
BindingDB Entry DOI: 10.7270/Q22F7KQT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50318701
PNG
(CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...)
Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1
Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1
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12n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM22949
PNG
(1-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxypentan-...)
Show SMILES C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n1cnc(c1)C(N)=O
Show InChI InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1
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13 -44.6n/an/an/an/an/a7.422



Fujisawa Pharmaceutical Co., Ltd.



Assay Description
The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...


J Med Chem 47: 2728-31 (2004)


Article DOI: 10.1021/jm0499559
BindingDB Entry DOI: 10.7270/Q22F7KQT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50093790
PNG
(CHEMBL3585956)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2ccc(F)c(F)c2)c(C)n1
Show InChI InChI=1S/C22H19F3N4O2/c1-12-19(10-26-13(2)28-12)31-11-22(14-3-5-17(24)18(25)7-14)8-16(22)21(30)29-20-6-4-15(23)9-27-20/h3-7,9-10,16H,8,11H2,1-2H3,(H,27,29,30)/t16-,22+/m0/s1
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14n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029064
PNG
(CHEMBL3343259)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)cc1OC
Show InChI InChI=1S/C25H23N3O4/c1-30-21-10-9-19(12-22(21)31-2)32-16-25(18-6-4-3-5-7-18)13-20(25)24(29)28-23-11-8-17(14-26)15-27-23/h3-12,15,20H,13,16H2,1-2H3,(H,27,28,29)/t20-,25+/m0/s1
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14n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029060
PNG
(CHEMBL3343255)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2nc(C)cs2)c2ccccc2)cc1OC
Show InChI InChI=1S/C23H24N2O4S/c1-15-13-30-22(24-15)25-21(26)18-12-23(18,16-7-5-4-6-8-16)14-29-17-9-10-19(27-2)20(11-17)28-3/h4-11,13,18H,12,14H2,1-3H3,(H,24,25,26)/t18-,23+/m0/s1
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14n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50093794
PNG
(CHEMBL3585953)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2ccccc2F)c(C)n1
Show InChI InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(16-5-3-4-6-18(16)24)9-17(22)21(29)28-20-8-7-15(23)10-26-20/h3-8,10-11,17H,9,12H2,1-2H3,(H,26,28,29)/t17-,22+/m0/s1
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17n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50094007
PNG
(CHEMBL3585941)
Show SMILES Cc1cnc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)c(C)n1
Show InChI InChI=1S/C22H21NO4/c1-15-13-19(27-21(15)24)20-18-10-6-5-9-17(18)11-12-23(20)22(25)26-14-16-7-3-2-4-8-16/h2-10,13,19-20H,11-12,14H2,1H3/t19-,20+/m1/s1
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21n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029062
PNG
(CHEMBL3343257)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)c2nc3cc(F)ccc3[nH]2)c2ccccc2)cc1OC
Show InChI InChI=1S/C26H23FN2O4/c1-31-22-11-9-18(13-23(22)32-2)33-15-26(16-6-4-3-5-7-16)14-19(26)24(30)25-28-20-10-8-17(27)12-21(20)29-25/h3-13,19H,14-15H2,1-2H3,(H,28,29)/t19-,26+/m0/s1
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27n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029061
PNG
(CHEMBL3343256)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2cc(C)on2)c2ccccc2)cc1OC
Show InChI InChI=1S/C23H24N2O5/c1-15-11-21(25-30-15)24-22(26)18-13-23(18,16-7-5-4-6-8-16)14-29-17-9-10-19(27-2)20(12-17)28-3/h4-12,18H,13-14H2,1-3H3,(H,24,25,26)/t18-,23+/m0/s1
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28n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50093800
PNG
(CHEMBL3585950)
Show SMILES Cc1ccnc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2ccccc2)c1
Show InChI InChI=1S/C23H24N4O2/c1-15-9-10-24-21(11-15)27-22(28)19-12-23(19,18-7-5-4-6-8-18)14-29-20-13-25-17(3)26-16(20)2/h4-11,13,19H,12,14H2,1-3H3,(H,24,27,28)/t19-,23+/m0/s1
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29n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029063
PNG
(CHEMBL3343258)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2cc(ccn2)C#N)c2ccccc2)cc1OC
Show InChI InChI=1S/C25H23N3O4/c1-30-21-9-8-19(13-22(21)31-2)32-16-25(18-6-4-3-5-7-18)14-20(25)24(29)28-23-12-17(15-26)10-11-27-23/h3-13,20H,14,16H2,1-2H3,(H,27,28,29)/t20-,25+/m0/s1
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34n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50093801
PNG
(CHEMBL3585949)
Show SMILES Cc1ccc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2ccccc2)nc1
Show InChI InChI=1S/C23H24N4O2/c1-15-9-10-21(25-12-15)27-22(28)19-11-23(19,18-7-5-4-6-8-18)14-29-20-13-24-17(3)26-16(20)2/h4-10,12-13,19H,11,14H2,1-3H3,(H,25,27,28)/t19-,23+/m0/s1
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34n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029059
PNG
(CHEMBL3343254)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2ncc(C)s2)c2ccccc2)cc1OC
Show InChI InChI=1S/C23H24N2O4S/c1-15-13-24-22(30-15)25-21(26)18-12-23(18,16-7-5-4-6-8-16)14-29-17-9-10-19(27-2)20(11-17)28-3/h4-11,13,18H,12,14H2,1-3H3,(H,24,25,26)/t18-,23+/m0/s1
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35n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029048
PNG
(CHEMBL3343246)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2ccccn2)c2ccccc2)cc1OC
Show InChI InChI=1S/C24H24N2O4/c1-28-20-12-11-18(14-21(20)29-2)30-16-24(17-8-4-3-5-9-17)15-19(24)23(27)26-22-10-6-7-13-25-22/h3-14,19H,15-16H2,1-2H3,(H,25,26,27)/t19-,24+/m0/s1
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36n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50093792
PNG
(CHEMBL3585954)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(F)cn2)c2ccc(F)cc2)c(C)n1
Show InChI InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-3-5-16(23)6-4-15)9-18(22)21(29)28-20-8-7-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1
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39n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50093815
PNG
(CHEMBL3585948)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(Cl)cn2)c2ccccc2)c(C)n1
Show InChI InChI=1S/C57H82Cl2N2O8/c1-33(2)14-12-15-34(3)43-20-21-44-40-19-18-38-26-35(22-24-56(38,10)45(40)23-25-57(43,44)11)16-13-17-39(36-27-41(50(64)46(58)29-36)52(66)60-31-48(62)68-54(4,5)6)37-28-42(51(65)47(59)30-37)53(67)61-32-49(63)69-55(7,8)9/h17,27-30,33-35,38,40,43-45,64-65H,12-16,18-26,31-32H2,1-11H3,(H,60,66)(H,61,67)/t34?,35-,38?,40?,43+,44?,45?,56-,57+/m0/s1
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39n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50094006
PNG
(CHEMBL3585942)
Show SMILES COCc1nc(C)ncc1OC[C@]1(C[C@H]1C(=O)Nc1ccc(cn1)C#N)c1ccccc1
Show InChI InChI=1S/C21H21NO4/c23-19-11-10-18(26-19)20-17-9-5-4-8-16(17)12-13-22(20)21(24)25-14-15-6-2-1-3-7-15/h1-9,18,20H,10-14H2/t18-,20-/m0/s1
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43n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX1R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50094038
PNG
(CHEMBL3585939)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)c(C)n1
Show InChI InChI=1S/C21H21NO4/c23-19-11-10-18(26-19)20-17-9-5-4-8-16(17)12-13-22(20)21(24)25-14-15-6-2-1-3-7-15/h1-9,18,20H,10-14H2/t18-,20-/m1/s1
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49n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50093976
PNG
(CHEMBL3585944)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2cccnc2)c2ccccc2)c(C)n1
Show InChI InChI=1S/C25H38O4/c1-16(2)8-6-12-24(4)13-7-9-20-19(24)11-10-17(3)25(20,5)15-21(26)18-14-22(27)29-23(18)28/h11,14,17,20-21,23,26,28H,1,6-10,12-13,15H2,2-5H3/t17-,20-,21-,23?,24-,25-/m1/s1
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50n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029057
PNG
(CHEMBL3343252)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2cccnc2)c2ccccc2)cc1OC
Show InChI InChI=1S/C24H24N2O4/c1-28-21-11-10-19(13-22(21)29-2)30-16-24(17-7-4-3-5-8-17)14-20(24)23(27)26-18-9-6-12-25-15-18/h3-13,15,20H,14,16H2,1-2H3,(H,26,27)/t20-,24+/m0/s1
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51n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50093897
PNG
(CHEMBL3585947)
Show SMILES Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc2cccc(F)n2)c2ccccc2)c(C)n1
Show InChI InChI=1S/C52H54N4O2.2BrH/c1-3-11-33(12-4-1)29-55-23-21-51-39-15-7-9-17-41(39)53-47(51)45-37(27-43(51)55)35(31-55)19-25-57-49(45)54-42-18-10-8-16-40(42)52-22-24-56(30-34-13-5-2-6-14-34)32-36-20-26-58-50(53)46(48(52)54)38(36)28-44(52)56;;/h1-20,37-38,43-50H,21-32H2;2*1H/q+2;;/p-2/t37-,38-,43-,44-,45+,46+,47-,48-,49+,50+,51?,52?,55?,56?;;/m0../s1
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56n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human OX2R by radioligand displacement binding assay


J Med Chem 58: 4648-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00217
BindingDB Entry DOI: 10.7270/Q2125VD7
More data for this
Ligand-Target Pair
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