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Compile Data Set for Download or QSAR

Found 193 hits with Last Name = 'egashira' and Initial = 's'   
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
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50295693
PNG
((6S,9S,12S,15S,18S,21S)-1,21-diamino-6-((3R,8R,11S...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC1=O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)CN[C@@H](Cc1ccc(O)cc1)C(O)=O |r,wU:27.28,36.36,71.73,148.153,55.55,60.134,8.12,wD:112.115,4.4,97.100,93.131,82.84,16.24,134.137,44.44,64.69,156.161,120.123,(5.27,-20.83,;6.6,-20.06,;6.6,-18.52,;5.27,-17.75,;5.27,-16.21,;3.93,-15.44,;2.6,-16.21,;2.6,-17.75,;1.27,-15.44,;1.27,-13.9,;2.6,-13.13,;3.93,-13.9,;2.6,-11.59,;-.07,-16.21,;-1.4,-15.44,;-1.4,-13.9,;-2.73,-16.21,;-2.73,-17.75,;-1.4,-18.52,;-.07,-17.74,;1.27,-18.51,;1.27,-20.05,;-.08,-20.82,;-1.4,-20.05,;-4.07,-15.44,;-5.4,-16.21,;-5.4,-17.75,;-6.74,-15.44,;-8.07,-16.21,;-6.74,-13.9,;-8.07,-13.13,;-8.07,-11.59,;-9.4,-13.9,;6.6,-15.44,;6.6,-13.9,;7.93,-16.21,;9.27,-15.44,;9.27,-13.9,;10.6,-13.13,;10.6,-11.59,;11.94,-13.9,;10.6,-16.21,;10.6,-17.75,;11.94,-15.44,;13.27,-16.21,;13.27,-17.75,;11.94,-18.52,;11.94,-20.06,;10.6,-20.83,;10.6,-22.37,;9.27,-23.14,;11.94,-23.14,;14.6,-15.44,;14.6,-13.9,;15.94,-16.21,;17.27,-15.44,;17.27,-13.9,;15.94,-13.13,;15.71,-11.29,;14.63,-10.2,;15.04,-8.71,;16.59,-8.74,;17.38,-7.41,;18.92,-7.43,;16.62,-6.07,;15.22,-6.04,;14.79,-4.38,;16.14,-3.62,;17.27,-4.66,;18.6,-3.89,;18.6,-2.35,;19.94,-4.66,;19.94,-6.2,;21.27,-6.97,;21.27,-8.51,;19.94,-9.28,;19.94,-10.82,;18.6,-11.59,;21.27,-11.59,;21.27,-3.89,;22.61,-4.66,;22.61,-6.2,;23.94,-3.89,;23.94,-2.35,;22.61,-1.58,;22.61,-.04,;21.28,.73,;19.95,-.04,;19.95,-1.59,;21.27,-2.35,;25.27,-4.66,;26.61,-3.89,;26.61,-2.35,;27.94,-4.66,;27.94,-6.2,;26.61,-6.97,;25.27,-6.2,;26.61,-8.51,;27.94,-9.28,;27.94,-10.82,;29.27,-11.59,;29.27,-13.13,;30.61,-13.9,;31.94,-13.13,;30.61,-15.44,;25.27,-9.28,;25.27,-10.82,;23.94,-11.59,;26.61,-11.59,;26.61,-13.13,;25.27,-13.9,;23.94,-13.13,;25.27,-15.44,;26.61,-16.21,;26.61,-17.75,;27.94,-18.52,;25.27,-18.52,;23.94,-16.21,;22.61,-15.44,;22.61,-13.9,;21.27,-16.21,;21.27,-17.75,;19.94,-18.52,;19.94,-20.06,;18.6,-20.83,;19.94,-15.44,;18.6,-16.21,;18.6,-17.75,;29.27,-3.89,;30.61,-4.66,;29.27,-2.35,;13.71,-7.94,;13.71,-6.4,;12.38,-8.71,;11.04,-7.94,;11.05,-6.4,;9.71,-5.63,;8.29,-6.29,;7.28,-5.11,;8.05,-3.78,;7.58,-2.33,;8.6,-1.2,;10.11,-1.52,;10.57,-2.98,;9.54,-4.11,;9.71,-8.71,;9.71,-10.25,;8.38,-7.93,;7.04,-8.7,;7.04,-10.24,;5.71,-11.01,;5.7,-12.55,;7.19,-12.94,;5.3,-14.03,;5.71,-7.93,;4.38,-8.7,;3.04,-7.93,;3.04,-6.39,;1.71,-5.62,;1.72,-4.07,;.39,-3.3,;-.95,-4.07,;-2.28,-3.3,;-.94,-5.62,;.39,-6.38,;1.71,-8.7,;.38,-7.92,;1.71,-10.24,)|
Show InChI InChI=1S/C109H162N30O25S4/c1-58(2)45-75-91(148)123-55-86(142)125-70(27-17-39-118-107(112)113)95(152)138-89(60(5)6)104(161)135-78(48-62-23-13-10-14-24-62)98(155)129-74(29-19-41-120-109(116)117)105(162)139-42-20-30-84(139)103(160)137-83(102(159)133-79(50-64-53-121-69-26-16-15-25-67(64)69)96(153)124-65(33-36-85(111)141)54-122-81(106(163)164)49-63-31-34-66(140)35-32-63)57-168-167-56-82(101(158)128-73(38-44-166-8)93(150)131-75)136-92(149)71(28-18-40-119-108(114)115)126-97(154)76(46-59(3)4)132-94(151)72(37-43-165-7)127-100(157)80(52-88(145)146)134-99(156)77(47-61-21-11-9-12-22-61)130-90(147)68(110)51-87(143)144/h9-16,21-26,31-32,34-35,53,58-60,65,68,70-84,89,121-122,140H,17-20,27-30,33,36-52,54-57,110H2,1-8H3,(H2,111,141)(H,123,148)(H,124,153)(H,125,142)(H,126,154)(H,127,157)(H,128,158)(H,129,155)(H,130,147)(H,131,150)(H,132,151)(H,133,159)(H,134,156)(H,135,161)(H,136,149)(H,137,160)(H,138,152)(H,143,144)(H,145,146)(H,163,164)(H4,112,113,118)(H4,114,115,119)(H4,116,117,120)/t65-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,89-/m0/s1
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0.0340n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [35S] 4-(1-(3,4-difluorophenyl)-2-(ethyl(3-(6-fluoro-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-yl)propyl)amino)-2-oxoethyl)-3-oxopip...


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50295693
PNG
((6S,9S,12S,15S,18S,21S)-1,21-diamino-6-((3R,8R,11S...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC1=O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)CN[C@@H](Cc1ccc(O)cc1)C(O)=O |r,wU:27.28,36.36,71.73,148.153,55.55,60.134,8.12,wD:112.115,4.4,97.100,93.131,82.84,16.24,134.137,44.44,64.69,156.161,120.123,(5.27,-20.83,;6.6,-20.06,;6.6,-18.52,;5.27,-17.75,;5.27,-16.21,;3.93,-15.44,;2.6,-16.21,;2.6,-17.75,;1.27,-15.44,;1.27,-13.9,;2.6,-13.13,;3.93,-13.9,;2.6,-11.59,;-.07,-16.21,;-1.4,-15.44,;-1.4,-13.9,;-2.73,-16.21,;-2.73,-17.75,;-1.4,-18.52,;-.07,-17.74,;1.27,-18.51,;1.27,-20.05,;-.08,-20.82,;-1.4,-20.05,;-4.07,-15.44,;-5.4,-16.21,;-5.4,-17.75,;-6.74,-15.44,;-8.07,-16.21,;-6.74,-13.9,;-8.07,-13.13,;-8.07,-11.59,;-9.4,-13.9,;6.6,-15.44,;6.6,-13.9,;7.93,-16.21,;9.27,-15.44,;9.27,-13.9,;10.6,-13.13,;10.6,-11.59,;11.94,-13.9,;10.6,-16.21,;10.6,-17.75,;11.94,-15.44,;13.27,-16.21,;13.27,-17.75,;11.94,-18.52,;11.94,-20.06,;10.6,-20.83,;10.6,-22.37,;9.27,-23.14,;11.94,-23.14,;14.6,-15.44,;14.6,-13.9,;15.94,-16.21,;17.27,-15.44,;17.27,-13.9,;15.94,-13.13,;15.71,-11.29,;14.63,-10.2,;15.04,-8.71,;16.59,-8.74,;17.38,-7.41,;18.92,-7.43,;16.62,-6.07,;15.22,-6.04,;14.79,-4.38,;16.14,-3.62,;17.27,-4.66,;18.6,-3.89,;18.6,-2.35,;19.94,-4.66,;19.94,-6.2,;21.27,-6.97,;21.27,-8.51,;19.94,-9.28,;19.94,-10.82,;18.6,-11.59,;21.27,-11.59,;21.27,-3.89,;22.61,-4.66,;22.61,-6.2,;23.94,-3.89,;23.94,-2.35,;22.61,-1.58,;22.61,-.04,;21.28,.73,;19.95,-.04,;19.95,-1.59,;21.27,-2.35,;25.27,-4.66,;26.61,-3.89,;26.61,-2.35,;27.94,-4.66,;27.94,-6.2,;26.61,-6.97,;25.27,-6.2,;26.61,-8.51,;27.94,-9.28,;27.94,-10.82,;29.27,-11.59,;29.27,-13.13,;30.61,-13.9,;31.94,-13.13,;30.61,-15.44,;25.27,-9.28,;25.27,-10.82,;23.94,-11.59,;26.61,-11.59,;26.61,-13.13,;25.27,-13.9,;23.94,-13.13,;25.27,-15.44,;26.61,-16.21,;26.61,-17.75,;27.94,-18.52,;25.27,-18.52,;23.94,-16.21,;22.61,-15.44,;22.61,-13.9,;21.27,-16.21,;21.27,-17.75,;19.94,-18.52,;19.94,-20.06,;18.6,-20.83,;19.94,-15.44,;18.6,-16.21,;18.6,-17.75,;29.27,-3.89,;30.61,-4.66,;29.27,-2.35,;13.71,-7.94,;13.71,-6.4,;12.38,-8.71,;11.04,-7.94,;11.05,-6.4,;9.71,-5.63,;8.29,-6.29,;7.28,-5.11,;8.05,-3.78,;7.58,-2.33,;8.6,-1.2,;10.11,-1.52,;10.57,-2.98,;9.54,-4.11,;9.71,-8.71,;9.71,-10.25,;8.38,-7.93,;7.04,-8.7,;7.04,-10.24,;5.71,-11.01,;5.7,-12.55,;7.19,-12.94,;5.3,-14.03,;5.71,-7.93,;4.38,-8.7,;3.04,-7.93,;3.04,-6.39,;1.71,-5.62,;1.72,-4.07,;.39,-3.3,;-.95,-4.07,;-2.28,-3.3,;-.94,-5.62,;.39,-6.38,;1.71,-8.7,;.38,-7.92,;1.71,-10.24,)|
Show InChI InChI=1S/C109H162N30O25S4/c1-58(2)45-75-91(148)123-55-86(142)125-70(27-17-39-118-107(112)113)95(152)138-89(60(5)6)104(161)135-78(48-62-23-13-10-14-24-62)98(155)129-74(29-19-41-120-109(116)117)105(162)139-42-20-30-84(139)103(160)137-83(102(159)133-79(50-64-53-121-69-26-16-15-25-67(64)69)96(153)124-65(33-36-85(111)141)54-122-81(106(163)164)49-63-31-34-66(140)35-32-63)57-168-167-56-82(101(158)128-73(38-44-166-8)93(150)131-75)136-92(149)71(28-18-40-119-108(114)115)126-97(154)76(46-59(3)4)132-94(151)72(37-43-165-7)127-100(157)80(52-88(145)146)134-99(156)77(47-61-21-11-9-12-22-61)130-90(147)68(110)51-87(143)144/h9-16,21-26,31-32,34-35,53,58-60,65,68,70-84,89,121-122,140H,17-20,27-30,33,36-52,54-57,110H2,1-8H3,(H2,111,141)(H,123,148)(H,124,153)(H,125,142)(H,126,154)(H,127,157)(H,128,158)(H,129,155)(H,130,147)(H,131,150)(H,132,151)(H,133,159)(H,134,156)(H,135,161)(H,136,149)(H,137,160)(H,138,152)(H,143,144)(H,145,146)(H,163,164)(H4,112,113,118)(H4,114,115,119)(H4,116,117,120)/t65-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,89-/m0/s1
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0.0520n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [35S] 4-(1-(3,4-difluorophenyl)-2-(ethyl(3-(6-fluoro-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-yl)propyl)amino)-2-oxoethyl)-3-oxopip...


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50295690
PNG
((+/-)-2-(3,4-difluorophenyl)-N-ethyl-N-(3-(6-fluor...)
Show SMILES CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc21)C(=O)C(N1CCN(CC1=O)S(C)(=O)=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C30H37F3N4O5S/c1-3-35(12-4-11-34-13-9-30(10-14-34)24-18-23(31)7-5-22(24)20-42-30)29(39)28(21-6-8-25(32)26(33)17-21)37-16-15-36(19-27(37)38)43(2,40)41/h5-8,17-18,28H,3-4,9-16,19-20H2,1-2H3
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0.180n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human MCH1R expressed in CHO cells by scintillation counting per mg of protein


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50295690
PNG
((+/-)-2-(3,4-difluorophenyl)-N-ethyl-N-(3-(6-fluor...)
Show SMILES CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc21)C(=O)C(N1CCN(CC1=O)S(C)(=O)=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C30H37F3N4O5S/c1-3-35(12-4-11-34-13-9-30(10-14-34)24-18-23(31)7-5-22(24)20-42-30)29(39)28(21-6-8-25(32)26(33)17-21)37-16-15-36(19-27(37)38)43(2,40)41/h5-8,17-18,28H,3-4,9-16,19-20H2,1-2H3
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0.420n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [35S] 4-(1-(3,4-difluorophenyl)-2-(ethyl(3-(6-fluoro-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-yl)propyl)amino)-2-oxoethyl)-3-oxopip...


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Mus musculus)
BDBM50295690
PNG
((+/-)-2-(3,4-difluorophenyl)-N-ethyl-N-(3-(6-fluor...)
Show SMILES CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc21)C(=O)C(N1CCN(CC1=O)S(C)(=O)=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C30H37F3N4O5S/c1-3-35(12-4-11-34-13-9-30(10-14-34)24-18-23(31)7-5-22(24)20-42-30)29(39)28(21-6-8-25(32)26(33)17-21)37-16-15-36(19-27(37)38)43(2,40)41/h5-8,17-18,28H,3-4,9-16,19-20H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [35S] 4-(1-(3,4-difluorophenyl)-2-(ethyl(3-(6-fluoro-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-yl)propyl)amino)-2-oxoethyl)-3-oxopip...


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
GPR145


(Homo sapiens (Human))
BDBM50295693
PNG
((6S,9S,12S,15S,18S,21S)-1,21-diamino-6-((3R,8R,11S...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC1=O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)CN[C@@H](Cc1ccc(O)cc1)C(O)=O |r,wU:27.28,36.36,71.73,148.153,55.55,60.134,8.12,wD:112.115,4.4,97.100,93.131,82.84,16.24,134.137,44.44,64.69,156.161,120.123,(5.27,-20.83,;6.6,-20.06,;6.6,-18.52,;5.27,-17.75,;5.27,-16.21,;3.93,-15.44,;2.6,-16.21,;2.6,-17.75,;1.27,-15.44,;1.27,-13.9,;2.6,-13.13,;3.93,-13.9,;2.6,-11.59,;-.07,-16.21,;-1.4,-15.44,;-1.4,-13.9,;-2.73,-16.21,;-2.73,-17.75,;-1.4,-18.52,;-.07,-17.74,;1.27,-18.51,;1.27,-20.05,;-.08,-20.82,;-1.4,-20.05,;-4.07,-15.44,;-5.4,-16.21,;-5.4,-17.75,;-6.74,-15.44,;-8.07,-16.21,;-6.74,-13.9,;-8.07,-13.13,;-8.07,-11.59,;-9.4,-13.9,;6.6,-15.44,;6.6,-13.9,;7.93,-16.21,;9.27,-15.44,;9.27,-13.9,;10.6,-13.13,;10.6,-11.59,;11.94,-13.9,;10.6,-16.21,;10.6,-17.75,;11.94,-15.44,;13.27,-16.21,;13.27,-17.75,;11.94,-18.52,;11.94,-20.06,;10.6,-20.83,;10.6,-22.37,;9.27,-23.14,;11.94,-23.14,;14.6,-15.44,;14.6,-13.9,;15.94,-16.21,;17.27,-15.44,;17.27,-13.9,;15.94,-13.13,;15.71,-11.29,;14.63,-10.2,;15.04,-8.71,;16.59,-8.74,;17.38,-7.41,;18.92,-7.43,;16.62,-6.07,;15.22,-6.04,;14.79,-4.38,;16.14,-3.62,;17.27,-4.66,;18.6,-3.89,;18.6,-2.35,;19.94,-4.66,;19.94,-6.2,;21.27,-6.97,;21.27,-8.51,;19.94,-9.28,;19.94,-10.82,;18.6,-11.59,;21.27,-11.59,;21.27,-3.89,;22.61,-4.66,;22.61,-6.2,;23.94,-3.89,;23.94,-2.35,;22.61,-1.58,;22.61,-.04,;21.28,.73,;19.95,-.04,;19.95,-1.59,;21.27,-2.35,;25.27,-4.66,;26.61,-3.89,;26.61,-2.35,;27.94,-4.66,;27.94,-6.2,;26.61,-6.97,;25.27,-6.2,;26.61,-8.51,;27.94,-9.28,;27.94,-10.82,;29.27,-11.59,;29.27,-13.13,;30.61,-13.9,;31.94,-13.13,;30.61,-15.44,;25.27,-9.28,;25.27,-10.82,;23.94,-11.59,;26.61,-11.59,;26.61,-13.13,;25.27,-13.9,;23.94,-13.13,;25.27,-15.44,;26.61,-16.21,;26.61,-17.75,;27.94,-18.52,;25.27,-18.52,;23.94,-16.21,;22.61,-15.44,;22.61,-13.9,;21.27,-16.21,;21.27,-17.75,;19.94,-18.52,;19.94,-20.06,;18.6,-20.83,;19.94,-15.44,;18.6,-16.21,;18.6,-17.75,;29.27,-3.89,;30.61,-4.66,;29.27,-2.35,;13.71,-7.94,;13.71,-6.4,;12.38,-8.71,;11.04,-7.94,;11.05,-6.4,;9.71,-5.63,;8.29,-6.29,;7.28,-5.11,;8.05,-3.78,;7.58,-2.33,;8.6,-1.2,;10.11,-1.52,;10.57,-2.98,;9.54,-4.11,;9.71,-8.71,;9.71,-10.25,;8.38,-7.93,;7.04,-8.7,;7.04,-10.24,;5.71,-11.01,;5.7,-12.55,;7.19,-12.94,;5.3,-14.03,;5.71,-7.93,;4.38,-8.7,;3.04,-7.93,;3.04,-6.39,;1.71,-5.62,;1.72,-4.07,;.39,-3.3,;-.95,-4.07,;-2.28,-3.3,;-.94,-5.62,;.39,-6.38,;1.71,-8.7,;.38,-7.92,;1.71,-10.24,)|
Show InChI InChI=1S/C109H162N30O25S4/c1-58(2)45-75-91(148)123-55-86(142)125-70(27-17-39-118-107(112)113)95(152)138-89(60(5)6)104(161)135-78(48-62-23-13-10-14-24-62)98(155)129-74(29-19-41-120-109(116)117)105(162)139-42-20-30-84(139)103(160)137-83(102(159)133-79(50-64-53-121-69-26-16-15-25-67(64)69)96(153)124-65(33-36-85(111)141)54-122-81(106(163)164)49-63-31-34-66(140)35-32-63)57-168-167-56-82(101(158)128-73(38-44-166-8)93(150)131-75)136-92(149)71(28-18-40-119-108(114)115)126-97(154)76(46-59(3)4)132-94(151)72(37-43-165-7)127-100(157)80(52-88(145)146)134-99(156)77(47-61-21-11-9-12-22-61)130-90(147)68(110)51-87(143)144/h9-16,21-26,31-32,34-35,53,58-60,65,68,70-84,89,121-122,140H,17-20,27-30,33,36-52,54-57,110H2,1-8H3,(H2,111,141)(H,123,148)(H,124,153)(H,125,142)(H,126,154)(H,127,157)(H,128,158)(H,129,155)(H,130,147)(H,131,150)(H,132,151)(H,133,159)(H,134,156)(H,135,161)(H,136,149)(H,137,160)(H,138,152)(H,143,144)(H,145,146)(H,163,164)(H4,112,113,118)(H4,114,115,119)(H4,116,117,120)/t65-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,89-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [35S] 4-(1-(3,4-difluorophenyl)-2-(ethyl(3-(6-fluoro-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-yl)propyl)amino)-2-oxoethyl)-3-oxopip...


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
GPR145


(Homo sapiens (Human))
BDBM50295690
PNG
((+/-)-2-(3,4-difluorophenyl)-N-ethyl-N-(3-(6-fluor...)
Show SMILES CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc21)C(=O)C(N1CCN(CC1=O)S(C)(=O)=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C30H37F3N4O5S/c1-3-35(12-4-11-34-13-9-30(10-14-34)24-18-23(31)7-5-22(24)20-42-30)29(39)28(21-6-8-25(32)26(33)17-21)37-16-15-36(19-27(37)38)43(2,40)41/h5-8,17-18,28H,3-4,9-16,19-20H2,1-2H3
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>9.70E+3n/an/an/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [35S] 4-(1-(3,4-difluorophenyl)-2-(ethyl(3-(6-fluoro-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-yl)propyl)amino)-2-oxoethyl)-3-oxopip...


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50295692
PNG
(CHEMBL555055 | tert-butyl 4-(1-(3,4-difluorophenyl...)
Show SMILES CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc21)C(=O)C(N1CCN(CC1=O)C(=O)OC(C)(C)C)c1ccc(F)c(F)c1
Show InChI InChI=1S/C34H43F3N4O5/c1-5-39(14-6-13-38-15-11-34(12-16-38)26-20-25(35)9-7-24(26)22-45-34)31(43)30(23-8-10-27(36)28(37)19-23)41-18-17-40(21-29(41)42)32(44)46-33(2,3)4/h7-10,19-20,30H,5-6,11-18,21-22H2,1-4H3
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n/an/a 0.240n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of[125I]MCH from human MCH1R expressed in CHO cells


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50295690
PNG
((+/-)-2-(3,4-difluorophenyl)-N-ethyl-N-(3-(6-fluor...)
Show SMILES CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc21)C(=O)C(N1CCN(CC1=O)S(C)(=O)=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C30H37F3N4O5S/c1-3-35(12-4-11-34-13-9-30(10-14-34)24-18-23(31)7-5-22(24)20-42-30)29(39)28(21-6-8-25(32)26(33)17-21)37-16-15-36(19-27(37)38)43(2,40)41/h5-8,17-18,28H,3-4,9-16,19-20H2,1-2H3
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n/an/a 0.360n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of[125I]MCH from human MCH1R expressed in CHO cells


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50295690
PNG
((+/-)-2-(3,4-difluorophenyl)-N-ethyl-N-(3-(6-fluor...)
Show SMILES CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc21)C(=O)C(N1CCN(CC1=O)S(C)(=O)=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C30H37F3N4O5S/c1-3-35(12-4-11-34-13-9-30(10-14-34)24-18-23(31)7-5-22(24)20-42-30)29(39)28(21-6-8-25(32)26(33)17-21)37-16-15-36(19-27(37)38)43(2,40)41/h5-8,17-18,28H,3-4,9-16,19-20H2,1-2H3
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n/an/a 0.710n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of[125I]MCH from human MCH1R expressed in CHO cells


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50295689
PNG
(2-(3,4-difluorophenyl)-N-ethyl-N-(3-(6-fluoro-3H-s...)
Show SMILES CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc21)C(=O)C(N1CCCC1=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C29H34F3N3O3/c1-2-34(28(37)27(35-14-3-5-26(35)36)20-7-9-24(31)25(32)17-20)13-4-12-33-15-10-29(11-16-33)23-18-22(30)8-6-21(23)19-38-29/h6-9,17-18,27H,2-5,10-16,19H2,1H3
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n/an/a 0.710n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of[125I]MCH from human MCH1R expressed in CHO cells


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50295694
PNG
(2-(3,4-difluorophenyl)-N-ethyl-N-(3-(6-fluoro-3H-s...)
Show SMILES CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc21)C(=O)C(N1CCNCC1=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C29H35F3N4O3/c1-2-35(28(38)27(36-15-10-33-18-26(36)37)20-5-7-24(31)25(32)16-20)12-3-11-34-13-8-29(9-14-34)23-17-22(30)6-4-21(23)19-39-29/h4-7,16-17,27,33H,2-3,8-15,18-19H2,1H3
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n/an/a 0.870n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of[125I]MCH from human MCH1R expressed in CHO cells


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50295688
PNG
(CHEMBL556697 | N-(3-(3H-spiro[isobenzofuran-1,4'-p...)
Show SMILES CCN(CCCN1CCC2(CC1)OCc1ccccc21)C(=O)C(N1CCCC1=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C29H35F2N3O3/c1-2-33(28(36)27(34-16-5-9-26(34)35)21-10-11-24(30)25(31)19-21)15-6-14-32-17-12-29(13-18-32)23-8-4-3-7-22(23)20-37-29/h3-4,7-8,10-11,19,27H,2,5-6,9,12-18,20H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of[125I]MCH from human MCH1R expressed in CHO cells


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50258449
PNG
((+/-)-N-(3-(3H-spiro[isobenzofuran-1,4'-piperidine...)
Show SMILES CN(CCCN1CCC2(CC1)OCc1ccccc21)C(=O)C(N1CCCC1=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C28H33F2N3O3/c1-31(27(35)26(33-15-4-8-25(33)34)20-9-10-23(29)24(30)18-20)13-5-14-32-16-11-28(12-17-32)22-7-3-2-6-21(22)19-36-28/h2-3,6-7,9-10,18,26H,4-5,8,11-17,19H2,1H3
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n/an/a 2.70n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of[125I]MCH from human MCH1R expressed in CHO cells


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50295690
PNG
((+/-)-2-(3,4-difluorophenyl)-N-ethyl-N-(3-(6-fluor...)
Show SMILES CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc21)C(=O)C(N1CCN(CC1=O)S(C)(=O)=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C30H37F3N4O5S/c1-3-35(12-4-11-34-13-9-30(10-14-34)24-18-23(31)7-5-22(24)20-42-30)29(39)28(21-6-8-25(32)26(33)17-21)37-16-15-36(19-27(37)38)43(2,40)41/h5-8,17-18,28H,3-4,9-16,19-20H2,1-2H3
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n/an/a 3n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human MCH1R expressed in CHO cells assessed as inhibition of MCH-induced calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136699
PNG
((S)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H](NCc1cccs1)C(C)(C)C |r|
Show InChI InChI=1S/C22H30N2O3S/c1-22(2,3)20(23-13-17-7-6-10-28-17)21(25)24-9-8-15-11-18(26-4)19(27-5)12-16(15)14-24/h6-7,10-12,20,23H,8-9,13-14H2,1-5H3/t20-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136711
PNG
((S)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H](NCc1cccn1C)C(C)(C)C
Show InChI InChI=1S/C23H33N3O3/c1-23(2,3)21(24-14-18-8-7-10-25(18)4)22(27)26-11-9-16-12-19(28-5)20(29-6)13-17(16)15-26/h7-8,10,12-13,21,24H,9,11,14-15H2,1-6H3/t21-/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136714
PNG
((S)-3,5-dichloro-N-(1-(6,7-dimethoxy-3,4-dihydrois...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C27H26Cl2N2O4/c1-34-24-13-18-8-9-31(16-20(18)14-25(24)35-2)27(33)23(10-17-6-4-3-5-7-17)30-26(32)19-11-21(28)15-22(29)12-19/h3-7,11-15,23H,8-10,16H2,1-2H3,(H,30,32)/t23-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136718
PNG
((S)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H](NCc1ccsc1)C(C)(C)C |r|
Show InChI InChI=1S/C22H30N2O3S/c1-22(2,3)20(23-12-15-7-9-28-14-15)21(25)24-8-6-16-10-18(26-4)19(27-5)11-17(16)13-24/h7,9-11,14,20,23H,6,8,12-13H2,1-5H3/t20-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136720
PNG
(CHEMBL343551 | N-[1-Benzyl-2-(6,7-dimethoxy-3,4-di...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H26Cl2N2O4/c1-34-24-13-18-8-9-31(16-20(18)14-25(24)35-2)27(33)23(10-17-6-4-3-5-7-17)30-26(32)19-11-21(28)15-22(29)12-19/h3-7,11-15,23H,8-10,16H2,1-2H3,(H,30,32)
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n/an/a 36n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136694
PNG
((S)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H](NCc1ccncc1)C(C)(C)C |r|
Show InChI InChI=1S/C23H31N3O3/c1-23(2,3)21(25-14-16-6-9-24-10-7-16)22(27)26-11-8-17-12-19(28-4)20(29-5)13-18(17)15-26/h6-7,9-10,12-13,21,25H,8,11,14-15H2,1-5H3/t21-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136693
PNG
((+/-)-2-benzyl-1-(6,7-dimethoxy-3,4-dihydroisoquin...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)C(Cc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C24H31NO3/c1-24(2,3)20(13-17-9-7-6-8-10-17)23(26)25-12-11-18-14-21(27-4)22(28-5)15-19(18)16-25/h6-10,14-15,20H,11-13,16H2,1-5H3
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n/an/a 56n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136701
PNG
((S)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H](NCc1nccs1)C(C)(C)C |r|
Show InChI InChI=1S/C21H29N3O3S/c1-21(2,3)19(23-12-18-22-7-9-28-18)20(25)24-8-6-14-10-16(26-4)17(27-5)11-15(14)13-24/h7,9-11,19,23H,6,8,12-13H2,1-5H3/t19-/m1/s1
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n/an/a 59n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136703
PNG
((+/-)-3-bromo-N-(1-(6,7-dimethoxy-3,4-dihydroisoqu...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)C(Cc1ccccc1)NC(=O)c1ccc(F)c(Br)c1
Show InChI InChI=1S/C27H26BrFN2O4/c1-34-24-14-18-10-11-31(16-20(18)15-25(24)35-2)27(33)23(12-17-6-4-3-5-7-17)30-26(32)19-8-9-22(29)21(28)13-19/h3-9,13-15,23H,10-12,16H2,1-2H3,(H,30,32)
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n/an/a 70n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136698
PNG
((S)-2-(benzylamino)-1-(6,7-dimethoxy-3,4-dihydrois...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H](NCc1ccccc1)C(C)(C)C |r|
Show InChI InChI=1S/C24H32N2O3/c1-24(2,3)22(25-15-17-9-7-6-8-10-17)23(27)26-12-11-18-13-20(28-4)21(29-5)14-19(18)16-26/h6-10,13-14,22,25H,11-12,15-16H2,1-5H3/t22-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50295692
PNG
(CHEMBL555055 | tert-butyl 4-(1-(3,4-difluorophenyl...)
Show SMILES CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc21)C(=O)C(N1CCN(CC1=O)C(=O)OC(C)(C)C)c1ccc(F)c(F)c1
Show InChI InChI=1S/C34H43F3N4O5/c1-5-39(14-6-13-38-15-11-34(12-16-38)26-20-25(35)9-7-24(26)22-45-34)31(43)30(23-8-10-27(36)28(37)19-23)41-18-17-40(21-29(41)42)32(44)46-33(2,3)4/h7-10,19-20,30H,5-6,11-18,21-22H2,1-4H3
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n/an/a 145n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of[125I]MCH from human MCH1R expressed in CHO cells


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136710
PNG
((S)-N-(1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H28N2O4/c1-32-24-16-21-13-14-29(18-22(21)17-25(24)33-2)27(31)23(15-19-9-5-3-6-10-19)28-26(30)20-11-7-4-8-12-20/h3-12,16-17,23H,13-15,18H2,1-2H3,(H,28,30)/t23-/m0/s1
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n/an/a 195n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136719
PNG
((S)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H](NCc1cccnc1)C(C)(C)C |r|
Show InChI InChI=1S/C23H31N3O3/c1-23(2,3)21(25-14-16-7-6-9-24-13-16)22(27)26-10-8-17-11-19(28-4)20(29-5)12-18(17)15-26/h6-7,9,11-13,21,25H,8,10,14-15H2,1-5H3/t21-/m1/s1
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n/an/a 240n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136702
PNG
((+/-)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)C(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H27NO3/c1-29-24-16-21-13-14-27(18-22(21)17-25(24)30-2)26(28)23(20-11-7-4-8-12-20)15-19-9-5-3-6-10-19/h3-12,16-17,23H,13-15,18H2,1-2H3
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n/an/a 395n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50295690
PNG
((+/-)-2-(3,4-difluorophenyl)-N-ethyl-N-(3-(6-fluor...)
Show SMILES CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc21)C(=O)C(N1CCN(CC1=O)S(C)(=O)=O)c1ccc(F)c(F)c1
Show InChI InChI=1S/C30H37F3N4O5S/c1-3-35(12-4-11-34-13-9-30(10-14-34)24-18-23(31)7-5-22(24)20-42-30)29(39)28(21-6-8-25(32)26(33)17-21)37-16-15-36(19-27(37)38)43(2,40)41/h5-8,17-18,28H,3-4,9-16,19-20H2,1-2H3
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n/an/a 480n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of[125I]MCH from human MCH1R expressed in CHO cells


Bioorg Med Chem Lett 19: 2835-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.102
BindingDB Entry DOI: 10.7270/Q2R49QS7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136705
PNG
((+/-)-N-(1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C27H28N2O4/c1-32-24-16-21-13-14-29(18-22(21)17-25(24)33-2)27(31)23(15-19-9-5-3-6-10-19)28-26(30)20-11-7-4-8-12-20/h3-12,16-17,23H,13-15,18H2,1-2H3,(H,28,30)
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n/an/a 900n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136708
PNG
((+/-)-2-(benzylamino)-1-(6,7-dimethoxy-3,4-dihydro...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)C(NCc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C24H32N2O3/c1-24(2,3)22(25-15-17-9-7-6-8-10-17)23(27)26-12-11-18-13-20(28-4)21(29-5)14-19(18)16-26/h6-10,13-14,22,25H,11-12,15-16H2,1-5H3
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n/an/a 910n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50136699
PNG
((S)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H](NCc1cccs1)C(C)(C)C |r|
Show InChI InChI=1S/C22H30N2O3S/c1-22(2,3)20(23-13-17-7-6-10-28-17)21(25)24-9-8-15-11-18(26-4)19(27-5)12-16(15)14-24/h6-7,10-12,20,23H,8-9,13-14H2,1-5H3/t20-/m1/s1
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n/an/a 1.13E+3n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-1 receptor (hOX1R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136695
PNG
((S)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H](NCc1ccccn1)C(C)(C)C |r|
Show InChI InChI=1S/C23H31N3O3/c1-23(2,3)21(25-14-18-8-6-7-10-24-18)22(27)26-11-9-16-12-19(28-4)20(29-5)13-17(16)15-26/h6-8,10,12-13,21,25H,9,11,14-15H2,1-5H3/t21-/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136717
PNG
((+/-)-2-(4-bromobenzyl)-1-(6,7-dimethoxy-3,4-dihyd...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)C(Cc1ccc(Br)cc1)C(C)(C)C
Show InChI InChI=1S/C24H30BrNO3/c1-24(2,3)20(12-16-6-8-19(25)9-7-16)23(27)26-11-10-17-13-21(28-4)22(29-5)14-18(17)15-26/h6-9,13-14,20H,10-12,15H2,1-5H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136704
PNG
((+/-)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)C(Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C23H30N2O3/c1-23(2,3)21(24-18-9-7-6-8-10-18)22(26)25-12-11-16-13-19(27-4)20(28-5)14-17(16)15-25/h6-10,13-14,21,24H,11-12,15H2,1-5H3
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n/an/a 2.10E+3n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50136714
PNG
((S)-3,5-dichloro-N-(1-(6,7-dimethoxy-3,4-dihydrois...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C27H26Cl2N2O4/c1-34-24-13-18-8-9-31(16-20(18)14-25(24)35-2)27(33)23(10-17-6-4-3-5-7-17)30-26(32)19-11-21(28)15-22(29)12-19/h3-7,11-15,23H,8-10,16H2,1-2H3,(H,30,32)/t23-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-1 receptor (hOX1R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136707
PNG
((R)-2-(benzylamino)-1-(6,7-dimethoxy-3,4-dihydrois...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@H](NCc1ccccc1)C(C)(C)C |r|
Show InChI InChI=1S/C24H32N2O3/c1-24(2,3)22(25-15-17-9-7-6-8-10-17)23(27)26-12-11-18-13-20(28-4)21(29-5)14-19(18)16-26/h6-10,13-14,22,25H,11-12,15-16H2,1-5H3/t22-/m0/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136697
PNG
(2-Benzylamino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoq...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)C(NCc1ccccc1)C(C)C
Show InChI InChI=1S/C23H30N2O3/c1-16(2)22(24-14-17-8-6-5-7-9-17)23(26)25-11-10-18-12-20(27-3)21(28-4)13-19(18)15-25/h5-9,12-13,16,22,24H,10-11,14-15H2,1-4H3
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n/an/a 3.30E+3n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50136711
PNG
((S)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H](NCc1cccn1C)C(C)(C)C
Show InChI InChI=1S/C23H33N3O3/c1-23(2,3)21(24-14-18-8-7-10-25(18)4)22(27)26-11-9-16-12-19(28-5)20(29-6)13-17(16)15-26/h7-8,10,12-13,21,24H,9,11,14-15H2,1-6H3/t21-/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-1 receptor (hOX1R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50136718
PNG
((S)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H](NCc1ccsc1)C(C)(C)C |r|
Show InChI InChI=1S/C22H30N2O3S/c1-22(2,3)20(23-12-15-7-9-28-14-15)21(25)24-8-6-16-10-18(26-4)19(27-5)11-17(16)13-24/h7,9-11,14,20,23H,6,8,12-13H2,1-5H3/t20-/m1/s1
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n/an/a 3.67E+3n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-1 receptor (hOX1R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50136698
PNG
((S)-2-(benzylamino)-1-(6,7-dimethoxy-3,4-dihydrois...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H](NCc1ccccc1)C(C)(C)C |r|
Show InChI InChI=1S/C24H32N2O3/c1-24(2,3)22(25-15-17-9-7-6-8-10-17)23(27)26-12-11-18-13-20(28-4)21(29-5)14-19(18)16-26/h6-10,13-14,22,25H,11-12,15-16H2,1-5H3/t22-/m1/s1
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n/an/a 3.85E+3n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-1 receptor (hOX1R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50136720
PNG
(CHEMBL343551 | N-[1-Benzyl-2-(6,7-dimethoxy-3,4-di...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C27H26Cl2N2O4/c1-34-24-13-18-8-9-31(16-20(18)14-25(24)35-2)27(33)23(10-17-6-4-3-5-7-17)30-26(32)19-11-21(28)15-22(29)12-19/h3-7,11-15,23H,8-10,16H2,1-2H3,(H,30,32)
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n/an/a 5.30E+3n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-1 receptor (hOX1R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50136693
PNG
((+/-)-2-benzyl-1-(6,7-dimethoxy-3,4-dihydroisoquin...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)C(Cc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C24H31NO3/c1-24(2,3)20(13-17-9-7-6-8-10-17)23(26)25-12-11-18-14-21(27-4)22(28-5)15-19(18)16-25/h6-10,14-15,20H,11-13,16H2,1-5H3
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n/an/a 5.50E+3n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-1 receptor (hOX1R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50136703
PNG
((+/-)-3-bromo-N-(1-(6,7-dimethoxy-3,4-dihydroisoqu...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)C(Cc1ccccc1)NC(=O)c1ccc(F)c(Br)c1
Show InChI InChI=1S/C27H26BrFN2O4/c1-34-24-14-18-10-11-31(16-20(18)15-25(24)35-2)27(33)23(12-17-6-4-3-5-7-17)30-26(32)19-8-9-22(29)21(28)13-19/h3-9,13-15,23H,10-12,16H2,1-2H3,(H,30,32)
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n/an/a 5.90E+3n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-1 receptor (hOX1R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50136717
PNG
((+/-)-2-(4-bromobenzyl)-1-(6,7-dimethoxy-3,4-dihyd...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)C(Cc1ccc(Br)cc1)C(C)(C)C
Show InChI InChI=1S/C24H30BrNO3/c1-24(2,3)20(12-16-6-8-19(25)9-7-16)23(27)26-11-10-17-13-21(28-4)22(29-5)14-18(17)15-26/h6-9,13-14,20H,10-12,15H2,1-5H3
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n/an/a 7.00E+3n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-1 receptor (hOX1R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50136712
PNG
((+/-)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)C(Cc1ccccc1)N(C)C
Show InChI InChI=1S/C22H28N2O3/c1-23(2)19(12-16-8-6-5-7-9-16)22(25)24-11-10-17-13-20(26-3)21(27-4)14-18(17)15-24/h5-9,13-14,19H,10-12,15H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-1 receptor (hOX1R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50136709
PNG
((+/-)-N-(1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)C(NC(=O)c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C24H30N2O4/c1-24(2,3)21(25-22(27)16-9-7-6-8-10-16)23(28)26-12-11-17-13-19(29-4)20(30-5)14-18(17)15-26/h6-10,13-14,21H,11-12,15H2,1-5H3,(H,25,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-1 receptor (hOX1R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50136710
PNG
((S)-N-(1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H28N2O4/c1-32-24-16-21-13-14-29(18-22(21)17-25(24)33-2)27(31)23(15-19-9-5-3-6-10-19)28-26(30)20-11-7-4-8-12-20/h3-12,16-17,23H,13-15,18H2,1-2H3,(H,28,30)/t23-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-1 receptor (hOX1R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50136712
PNG
((+/-)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H...)
Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)C(Cc1ccccc1)N(C)C
Show InChI InChI=1S/C22H28N2O3/c1-23(2)19(12-16-8-6-5-7-9-16)22(25)24-11-10-17-13-20(26-3)21(27-4)14-18(17)15-24/h5-9,13-14,19H,10-12,15H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against human orexin-2 receptor (hOX2R)


Bioorg Med Chem Lett 13: 4497-9 (2003)


BindingDB Entry DOI: 10.7270/Q20R9NT7
More data for this
Ligand-Target Pair
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