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Compile Data Set for Download or QSAR

Found 2057 hits from Actelion Pharmaceuticals Ltd.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Orexin receptor 2


(Homo sapiens (Human))
BDBM50232703
PNG
((S)-1-(2-(1H-benzo[d]imidazol-2-ylthio)acetyl)-N-(...)
Show SMILES O=C(CSc1nc2ccccc2[nH]1)N1CCC[C@H]1C(=O)Nc1ccccc1-n1cccc1
Show InChI InChI=1S/C24H23N5O2S/c30-22(16-32-24-26-17-8-1-2-9-18(17)27-24)29-15-7-12-21(29)23(31)25-19-10-3-4-11-20(19)28-13-5-6-14-28/h1-6,8-11,13-14,21H,7,12,15-16H2,(H,25,31)(H,26,27)/t21-/m0/s1
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1n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Urotensin II receptor


(HUMAN)
BDBM86516
PNG
(ETPDCFWKYCV | Human U-II | L-Ala-Gly-L-Thr-L-Ala-L...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O)C(O)=O
Show InChI InChI=1S/C62H86N14O17S2/c1-31(2)50(62(92)93)76-60(90)47(30-95)74-56(86)43(24-36-18-20-38(78)21-19-36)70-54(84)41(17-11-12-22-63)68-57(87)44(25-37-27-65-40-16-10-9-15-39(37)40)72-55(85)42(23-35-13-7-6-8-14-35)71-59(89)46(29-94)73-58(88)45(26-49(80)81)69-53(83)33(4)67-61(91)51(34(5)77)75-48(79)28-66-52(82)32(3)64/h6-10,13-16,18-21,27,31-34,41-47,50-51,65,77-78,94-95H,11-12,17,22-26,28-30,63-64H2,1-5H3,(H,66,82)(H,67,91)(H,68,87)(H,69,83)(H,70,84)(H,71,89)(H,72,85)(H,73,88)(H,74,86)(H,75,79)(H,76,90)(H,80,81)(H,92,93)/t32-,33-,34+,41-,42-,43-,44-,45-,46-,47-,50-,51-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 311: 204-12 (2004)


Article DOI: 10.1124/jpet.104.068320
BindingDB Entry DOI: 10.7270/Q2H993RW
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50412863
PNG
(CHEMBL359632 | JNJ-10397049)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H20Br2N2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1
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5.01n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50412861
PNG
(CHEMBL185088)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Cl)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H20BrClN2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1
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6.31n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
UTS2R


(RAT)
BDBM86516
PNG
(ETPDCFWKYCV | Human U-II | L-Ala-Gly-L-Thr-L-Ala-L...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O)C(O)=O
Show InChI InChI=1S/C62H86N14O17S2/c1-31(2)50(62(92)93)76-60(90)47(30-95)74-56(86)43(24-36-18-20-38(78)21-19-36)70-54(84)41(17-11-12-22-63)68-57(87)44(25-37-27-65-40-16-10-9-15-39(37)40)72-55(85)42(23-35-13-7-6-8-14-35)71-59(89)46(29-94)73-58(88)45(26-49(80)81)69-53(83)33(4)67-61(91)51(34(5)77)75-48(79)28-66-52(82)32(3)64/h6-10,13-16,18-21,27,31-34,41-47,50-51,65,77-78,94-95H,11-12,17,22-26,28-30,63-64H2,1-5H3,(H,66,82)(H,67,91)(H,68,87)(H,69,83)(H,70,84)(H,71,89)(H,72,85)(H,73,88)(H,74,86)(H,75,79)(H,76,90)(H,80,81)(H,92,93)/t32-,33-,34+,41-,42-,43-,44-,45-,46-,47-,50-,51-/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 311: 204-12 (2004)


Article DOI: 10.1124/jpet.104.068320
BindingDB Entry DOI: 10.7270/Q2H993RW
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50412862
PNG
(CHEMBL185136)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccc(Cl)cc2Cl)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H20Cl2N2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1
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19.9n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50232703
PNG
((S)-1-(2-(1H-benzo[d]imidazol-2-ylthio)acetyl)-N-(...)
Show SMILES O=C(CSc1nc2ccccc2[nH]1)N1CCC[C@H]1C(=O)Nc1ccccc1-n1cccc1
Show InChI InChI=1S/C24H23N5O2S/c30-22(16-32-24-26-17-8-1-2-9-18(17)27-24)29-15-7-12-21(29)23(31)25-19-10-3-4-11-20(19)28-13-5-6-14-28/h1-6,8-11,13-14,21H,7,12,15-16H2,(H,25,31)(H,26,27)/t21-/m0/s1
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28n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50412860
PNG
(CHEMBL185093)
Show SMILES Cc1cc(Br)ccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
Show InChI InChI=1S/C20H23BrN2O3/c1-13-11-15(21)9-10-16(13)22-19(24)23-17-12-25-20(2,3)26-18(17)14-7-5-4-6-8-14/h4-11,17-18H,12H2,1-3H3,(H2,22,23,24)/t17-,18-/m0/s1
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39.8n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50412857
PNG
(CHEMBL361716)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2cc(Cl)ccc2Cl)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H20Cl2N2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-10-13(20)8-9-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1
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63.1n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50412859
PNG
(CHEMBL182473)
Show SMILES Cc1ccc(Cl)c(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c1
Show InChI InChI=1S/C20H23ClN2O3/c1-13-9-10-15(21)16(11-13)22-19(24)23-17-12-25-20(2,3)26-18(17)14-7-5-4-6-8-14/h4-11,17-18H,12H2,1-3H3,(H2,22,23,24)/t17-,18-/m0/s1
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63.1n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50412854
PNG
(CHEMBL185435)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccccc2Cl)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H21ClN2O3/c1-19(2)24-12-16(17(25-19)13-8-4-3-5-9-13)22-18(23)21-15-11-7-6-10-14(15)20/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
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79.4n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50412855
PNG
(CHEMBL185382)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccccc2I)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H21IN2O3/c1-19(2)24-12-16(17(25-19)13-8-4-3-5-9-13)22-18(23)21-15-11-7-6-10-14(15)20/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
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79.4n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50412851
PNG
(CHEMBL363951)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccccc2C(F)(F)F)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C20H21F3N2O3/c1-19(2)27-12-16(17(28-19)13-8-4-3-5-9-13)25-18(26)24-15-11-7-6-10-14(15)20(21,22)23/h3-11,16-17H,12H2,1-2H3,(H2,24,25,26)/t16-,17-/m0/s1
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100n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50412849
PNG
(CHEMBL363743)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccccc2Br)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H21BrN2O3/c1-19(2)24-12-16(17(25-19)13-8-4-3-5-9-13)22-18(23)21-15-11-7-6-10-14(15)20/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
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100n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50412858
PNG
(CHEMBL183576)
Show SMILES Cc1ccc(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c(C)c1
Show InChI InChI=1S/C21H26N2O3/c1-14-10-11-17(15(2)12-14)22-20(24)23-18-13-25-21(3,4)26-19(18)16-8-6-5-7-9-16/h5-12,18-19H,13H2,1-4H3,(H2,22,23,24)/t18-,19-/m0/s1
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126n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50232720
PNG
((R)-1-(2-(1H-benzo[d]imidazol-2-ylthio)acetyl)-N-(...)
Show SMILES O=C(CSc1nc2ccccc2[nH]1)N1CCC[C@@H]1C(=O)Nc1ccccc1-n1cccc1
Show InChI InChI=1S/C24H23N5O2S/c30-22(16-32-24-26-17-8-1-2-9-18(17)27-24)29-15-7-12-21(29)23(31)25-19-10-3-4-11-20(19)28-13-5-6-14-28/h1-6,8-11,13-14,21H,7,12,15-16H2,(H,25,31)(H,26,27)/t21-/m1/s1
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131n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50412864
PNG
(CHEMBL184936)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H21BrN2O3/c1-19(2)24-12-16(17(25-19)13-6-4-3-5-7-13)22-18(23)21-15-10-8-14(20)9-11-15/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
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251n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50412853
PNG
(CHEMBL361748)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccccc2F)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H21FN2O3/c1-19(2)24-12-16(17(25-19)13-8-4-3-5-9-13)22-18(23)21-15-11-7-6-10-14(15)20/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
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398n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50412866
PNG
(CHEMBL360377)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccccc2)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H22N2O3/c1-19(2)23-13-16(17(24-19)14-9-5-3-6-10-14)21-18(22)20-15-11-7-4-8-12-15/h3-12,16-17H,13H2,1-2H3,(H2,20,21,22)/t16-,17-/m0/s1
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501n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50412865
PNG
(CHEMBL185080)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2cccc(Br)c2)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H21BrN2O3/c1-19(2)24-12-16(17(25-19)13-7-4-3-5-8-13)22-18(23)21-15-10-6-9-14(20)11-15/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
UTS2R


(RAT)
BDBM50302272
PNG
(1-(2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl)-3-(2...)
Show SMILES Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1
Show InChI InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30)
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1.48E+3n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 311: 204-12 (2004)


Article DOI: 10.1124/jpet.104.068320
BindingDB Entry DOI: 10.7270/Q2H993RW
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50412849
PNG
(CHEMBL363743)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccccc2Br)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H21BrN2O3/c1-19(2)24-12-16(17(25-19)13-8-4-3-5-9-13)22-18(23)21-15-11-7-6-10-14(15)20/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50232720
PNG
((R)-1-(2-(1H-benzo[d]imidazol-2-ylthio)acetyl)-N-(...)
Show SMILES O=C(CSc1nc2ccccc2[nH]1)N1CCC[C@@H]1C(=O)Nc1ccccc1-n1cccc1
Show InChI InChI=1S/C24H23N5O2S/c30-22(16-32-24-26-17-8-1-2-9-18(17)27-24)29-15-7-12-21(29)23(31)25-19-10-3-4-11-20(19)28-13-5-6-14-28/h1-6,8-11,13-14,21H,7,12,15-16H2,(H,25,31)(H,26,27)/t21-/m1/s1
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2.50E+3n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50412862
PNG
(CHEMBL185136)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccc(Cl)cc2Cl)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H20Cl2N2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1
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2.51E+3n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50412852
PNG
(CHEMBL184384)
Show SMILES COc1ccccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
Show InChI InChI=1S/C20H24N2O4/c1-20(2)25-13-16(18(26-20)14-9-5-4-6-10-14)22-19(23)21-15-11-7-8-12-17(15)24-3/h4-12,16,18H,13H2,1-3H3,(H2,21,22,23)/t16-,18-/m0/s1
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2.51E+3n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50412850
PNG
(CHEMBL183786)
Show SMILES CC(C)c1ccccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
Show InChI InChI=1S/C22H28N2O3/c1-15(2)17-12-8-9-13-18(17)23-21(25)24-19-14-26-22(3,4)27-20(19)16-10-6-5-7-11-16/h5-13,15,19-20H,14H2,1-4H3,(H2,23,24,25)/t19-,20-/m0/s1
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2.51E+3n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50412863
PNG
(CHEMBL359632 | JNJ-10397049)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H20Br2N2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1
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3.16E+3n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50412857
PNG
(CHEMBL361716)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2cc(Cl)ccc2Cl)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H20Cl2N2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-10-13(20)8-9-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1
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>5.01E+3n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50412859
PNG
(CHEMBL182473)
Show SMILES Cc1ccc(Cl)c(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c1
Show InChI InChI=1S/C20H23ClN2O3/c1-13-9-10-15(21)16(11-13)22-19(24)23-17-12-25-20(2,3)26-18(17)14-7-5-4-6-8-14/h4-11,17-18H,12H2,1-3H3,(H2,22,23,24)/t17-,18-/m0/s1
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>5.01E+3n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50412855
PNG
(CHEMBL185382)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccccc2I)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H21IN2O3/c1-19(2)24-12-16(17(25-19)13-8-4-3-5-9-13)22-18(23)21-15-11-7-6-10-14(15)20/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
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>5.01E+3n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50412861
PNG
(CHEMBL185088)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Cl)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H20BrClN2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1
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>5.01E+3n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM50412856
PNG
(CHEMBL185219)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2c(Cl)cccc2Cl)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H20Cl2N2O3/c1-19(2)25-11-15(17(26-19)12-7-4-3-5-8-12)22-18(24)23-16-13(20)9-6-10-14(16)21/h3-10,15,17H,11H2,1-2H3,(H2,22,23,24)/t15-,17-/m0/s1
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>5.01E+3n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50412865
PNG
(CHEMBL185080)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2cccc(Br)c2)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H21BrN2O3/c1-19(2)24-12-16(17(25-19)13-7-4-3-5-8-13)22-18(23)21-15-10-6-9-14(20)11-15/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50412864
PNG
(CHEMBL184936)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H21BrN2O3/c1-19(2)24-12-16(17(25-19)13-6-4-3-5-7-13)22-18(23)21-15-10-8-14(20)9-11-15/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50412860
PNG
(CHEMBL185093)
Show SMILES Cc1cc(Br)ccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
Show InChI InChI=1S/C20H23BrN2O3/c1-13-11-15(21)9-10-16(13)22-19(24)23-17-12-25-20(2,3)26-18(17)14-7-5-4-6-8-14/h4-11,17-18H,12H2,1-3H3,(H2,22,23,24)/t17-,18-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50412858
PNG
(CHEMBL183576)
Show SMILES Cc1ccc(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c(C)c1
Show InChI InChI=1S/C21H26N2O3/c1-14-10-11-17(15(2)12-14)22-20(24)23-18-13-25-21(3,4)26-19(18)16-8-6-5-7-9-16/h5-12,18-19H,13H2,1-4H3,(H2,22,23,24)/t18-,19-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50412856
PNG
(CHEMBL185219)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2c(Cl)cccc2Cl)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H20Cl2N2O3/c1-19(2)25-11-15(17(26-19)12-7-4-3-5-8-12)22-18(24)23-16-13(20)9-6-10-14(16)21/h3-10,15,17H,11H2,1-2H3,(H2,22,23,24)/t15-,17-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50412854
PNG
(CHEMBL185435)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccccc2Cl)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H21ClN2O3/c1-19(2)24-12-16(17(25-19)13-8-4-3-5-9-13)22-18(23)21-15-11-7-6-10-14(15)20/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50412853
PNG
(CHEMBL361748)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccccc2F)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H21FN2O3/c1-19(2)24-12-16(17(25-19)13-8-4-3-5-9-13)22-18(23)21-15-11-7-6-10-14(15)20/h3-11,16-17H,12H2,1-2H3,(H2,21,22,23)/t16-,17-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50412852
PNG
(CHEMBL184384)
Show SMILES COc1ccccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
Show InChI InChI=1S/C20H24N2O4/c1-20(2)25-13-16(18(26-20)14-9-5-4-6-10-14)22-19(23)21-15-11-7-8-12-17(15)24-3/h4-12,16,18H,13H2,1-3H3,(H2,21,22,23)/t16-,18-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50412851
PNG
(CHEMBL363951)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccccc2C(F)(F)F)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C20H21F3N2O3/c1-19(2)27-12-16(17(28-19)13-8-4-3-5-9-13)25-18(26)24-15-11-7-6-10-14(15)20(21,22)23/h3-11,16-17H,12H2,1-2H3,(H2,24,25,26)/t16-,17-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50412850
PNG
(CHEMBL183786)
Show SMILES CC(C)c1ccccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
Show InChI InChI=1S/C22H28N2O3/c1-15(2)17-12-8-9-13-18(17)23-21(25)24-19-14-26-22(3,4)27-20(19)16-10-6-5-7-11-16/h5-13,15,19-20H,14H2,1-4H3,(H2,23,24,25)/t19-,20-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor 2


(Homo sapiens (Human))
BDBM50412866
PNG
(CHEMBL360377)
Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccccc2)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C19H22N2O3/c1-19(2)23-13-16(17(24-19)14-9-5-3-6-10-14)21-18(22)20-15-11-7-4-8-12-15/h3-12,16-17H,13H2,1-2H3,(H2,20,21,22)/t16-,17-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50330345
PNG
(CHEMBL1276275 | N-(2-(7-(((3R,4R)-4-(4-(3-(2-metho...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)[C@H]1CCNC[C@@H]1OCc1ccc2CCCN(CCNC(C)=O)c2c1
Show InChI InChI=1S/C36H47N3O5/c1-27(40)38-18-20-39-19-5-8-30-11-10-28(23-34(30)39)25-44-36-24-37-17-16-33(36)29-12-14-32(15-13-29)43-22-6-21-42-26-31-7-3-4-9-35(31)41-2/h3-4,7,9-15,23,33,36-37H,5-6,8,16-22,24-26H2,1-2H3,(H,38,40)/t33-,36+/m1/s1
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n/an/a 0.0390n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
CXCR3A / G protein (Galpha(16))


(Homo sapiens-Homo sapiens (Human))
BDBM208709
PNG
(US9266876, 176)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1nccc1C)c1sc(nc1-c1nc2ccccc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C22H22F3N7OS/c1-13-7-8-26-32(13)12-17(33)31-10-9-30(11-14(31)2)20-18(29-21(34-20)22(23,24)25)19-27-15-5-3-4-6-16(15)28-19/h3-8,14H,9-12H2,1-2H3,(H,27,28)/t14-/m1/s1
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US Patent
n/an/a 0.100n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

US Patent


Assay Description
The bioactivity of compounds is tested in a fluorometric imaging plate reader (FLIPR: Molecular Devices) using engineered CHO-K1 cells expressing the...


US Patent US9266876 (2016)


BindingDB Entry DOI: 10.7270/Q2DB80NB
More data for this
Ligand-Target Pair
CXCR3A / G protein (Galpha(16))


(Homo sapiens-Homo sapiens (Human))
BDBM208772
PNG
(US9266876, 239)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1nc(C)nc1C)c1sc(nc1-c1nc2cc(CCN)ccc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C24H28F3N9OS/c1-13-11-34(8-9-35(13)19(37)12-36-15(3)29-14(2)33-36)22-20(32-23(38-22)24(25,26)27)21-30-17-5-4-16(6-7-28)10-18(17)31-21/h4-5,10,13H,6-9,11-12,28H2,1-3H3,(H,30,31)/t13-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

US Patent


Assay Description
The bioactivity of compounds is tested in a fluorometric imaging plate reader (FLIPR: Molecular Devices) using engineered CHO-K1 cells expressing the...


US Patent US9266876 (2016)


BindingDB Entry DOI: 10.7270/Q2DB80NB
More data for this
Ligand-Target Pair
CXCR3A / G protein (Galpha(16))


(Homo sapiens-Homo sapiens (Human))
BDBM208708
PNG
(US9266876, 175)
Show SMILES C[C@@H]1CN(CCN1C(=O)Cn1cc(Cl)cn1)c1sc(nc1-c1nc2ccccc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C21H19ClF3N7OS/c1-12-9-30(6-7-32(12)16(33)11-31-10-13(22)8-26-31)19-17(29-20(34-19)21(23,24)25)18-27-14-4-2-3-5-15(14)28-18/h2-5,8,10,12H,6-7,9,11H2,1H3,(H,27,28)/t12-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

US Patent


Assay Description
The bioactivity of compounds is tested in a fluorometric imaging plate reader (FLIPR: Molecular Devices) using engineered CHO-K1 cells expressing the...


US Patent US9266876 (2016)


BindingDB Entry DOI: 10.7270/Q2DB80NB
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50259452
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2,6-dichloro-4-methyl-ph...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1
Show InChI InChI=1S/C35H35Cl4N3O4/c1-20-14-29(37)34(30(38)15-20)46-13-12-45-26-10-6-22(7-11-26)27-16-24-18-41(21(2)43)19-31(40-24)32(27)35(44)42(25-8-9-25)17-23-4-3-5-28(36)33(23)39/h3-7,10-11,14-15,24-25,31,40H,8-9,12-13,16-19H2,1-2H3/t24-,31-/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (human))
BDBM50259432
PNG
((1R,5S)-3-Acetyl-7-{4-[3-(2-methoxy-benzyloxy)-pro...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1=C([C@H]2CN(C[C@@H](C1)N2)C(C)=O)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1
Show InChI InChI=1S/C37H41Cl2N3O5/c1-24(43)41-21-28-19-31(25-11-15-30(16-12-25)47-18-6-17-46-23-27-7-3-4-10-34(27)45-2)35(33(22-41)40-28)37(44)42(29-13-14-29)20-26-8-5-9-32(38)36(26)39/h3-5,7-12,15-16,28-29,33,40H,6,13-14,17-23H2,1-2H3/t28-,33-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50259464
PNG
((1R,5S)-7-{4-[2-(2,6-Dichloro-4-methyl-phenoxy)-et...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(C)c1C)C1CC1)c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1
Show InChI InChI=1S/C37H41Cl2N3O4/c1-22-16-32(38)36(33(39)17-22)46-15-14-45-30-12-8-26(9-13-30)31-18-28-20-41(25(4)43)21-34(40-28)35(31)37(44)42(29-10-11-29)19-27-7-5-6-23(2)24(27)3/h5-9,12-13,16-17,28-29,34,40H,10-11,14-15,18-21H2,1-4H3/t28-,34-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay


J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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