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Compile Data Set for Download or QSAR

Found 763 hits with Last Name = 'sakamoto' and Initial = 't'   
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
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141472
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-2-isopropylamin...)
Show SMILES COCC(C)Cc1cc(OC)ccc1[C@H]1[C@@H]([C@H](c2ccc(NC(C)C)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C31H36N2O6/c1-17(2)32-26-11-9-23-27(19-6-10-24-25(14-19)39-16-38-24)29(31(34)35)28(30(23)33-26)22-8-7-21(37-5)13-20(22)12-18(3)15-36-4/h6-11,13-14,17-18,27-29H,12,15-16H2,1-5H3,(H,32,33)(H,34,35)/t18?,27-,28-,29+/m0/s1
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n/an/a 0.0110n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141458
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-hydroxy...)
Show SMILES CCC(CO)Cc1cc(OC)ccc1[C@H]1[C@@H]([C@H](c2ccc(NC(C)C)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C31H36N2O6/c1-5-18(15-34)12-20-13-21(37-4)7-8-22(20)28-29(31(35)36)27(19-6-10-24-25(14-19)39-16-38-24)23-9-11-26(32-17(2)3)33-30(23)28/h6-11,13-14,17-18,27-29,34H,5,12,15-16H2,1-4H3,(H,32,33)(H,35,36)/t18?,27-,28-,29+/m0/s1
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n/an/a 0.0110n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141461
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2,3-dihyd...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CC(O)CO)c1
Show InChI InChI=1S/C29H32N2O7/c1-15(2)30-24-9-7-21-25(16-4-8-22-23(12-16)38-14-37-22)27(29(34)35)26(28(21)31-24)20-6-5-19(36-3)11-17(20)10-18(33)13-32/h4-9,11-12,15,18,25-27,32-33H,10,13-14H2,1-3H3,(H,30,31)(H,34,35)/t18?,25-,26-,27+/m0/s1
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n/an/a 0.0110n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141475
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-hydroxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CC(C)(C)O)c1
Show InChI InChI=1S/C30H34N2O6/c1-16(2)31-24-11-9-21-25(17-6-10-22-23(13-17)38-15-37-22)27(29(33)34)26(28(21)32-24)20-8-7-19(36-5)12-18(20)14-30(3,4)35/h6-13,16,25-27,35H,14-15H2,1-5H3,(H,31,32)(H,33,34)/t25-,26-,27+/m0/s1
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n/an/a 0.0140n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141468
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-dimethy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CC(C)C(=O)N(C)C)c1
Show InChI InChI=1S/C32H37N3O6/c1-17(2)33-26-12-10-23-27(19-7-11-24-25(15-19)41-16-40-24)29(32(37)38)28(30(23)34-26)22-9-8-21(39-6)14-20(22)13-18(3)31(36)35(4)5/h7-12,14-15,17-18,27-29H,13,16H2,1-6H3,(H,33,34)(H,37,38)/t18?,27-,28-,29+/m0/s1
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n/an/a 0.0140n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141465
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(3-hydroxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CCCO)c1
Show InChI InChI=1S/C29H32N2O6/c1-16(2)30-24-11-9-21-25(18-6-10-22-23(14-18)37-15-36-22)27(29(33)34)26(28(21)31-24)20-8-7-19(35-3)13-17(20)5-4-12-32/h6-11,13-14,16,25-27,32H,4-5,12,15H2,1-3H3,(H,30,31)(H,33,34)/t25-,26-,27+/m0/s1
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n/an/a 0.0220n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141468
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-dimethy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CC(C)C(=O)N(C)C)c1
Show InChI InChI=1S/C32H37N3O6/c1-17(2)33-26-12-10-23-27(19-7-11-24-25(15-19)41-16-40-24)29(32(37)38)28(30(23)34-26)22-9-8-21(39-6)14-20(22)13-18(3)31(36)35(4)5/h7-12,14-15,17-18,27-29H,13,16H2,1-6H3,(H,33,34)(H,37,38)/t18?,27-,28-,29+/m0/s1
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n/an/a 0.0240n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141472
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-2-isopropylamin...)
Show SMILES COCC(C)Cc1cc(OC)ccc1[C@H]1[C@@H]([C@H](c2ccc(NC(C)C)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C31H36N2O6/c1-17(2)32-26-11-9-23-27(19-6-10-24-25(14-19)39-16-38-24)29(31(34)35)28(30(23)33-26)22-8-7-21(37-5)13-20(22)12-18(3)15-36-4/h6-11,13-14,17-18,27-29H,12,15-16H2,1-5H3,(H,32,33)(H,34,35)/t18?,27-,28-,29+/m0/s1
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n/an/a 0.0250n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141471
PNG
((5S,6R,7R)-7-{2-[(Acetyl-methyl-amino)-methyl]-4-m...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CN(C)C(C)=O)c1
Show InChI InChI=1S/C30H33N3O6/c1-16(2)31-25-11-9-22-26(18-6-10-23-24(13-18)39-15-38-23)28(30(35)36)27(29(22)32-25)21-8-7-20(37-5)12-19(21)14-33(4)17(3)34/h6-13,16,26-28H,14-15H2,1-5H3,(H,31,32)(H,35,36)/t26-,27-,28+/m0/s1
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n/an/a 0.0270n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141463
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-hydroxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CCO)c1
Show InChI InChI=1S/C28H30N2O6/c1-15(2)29-23-9-7-20-24(17-4-8-21-22(13-17)36-14-35-21)26(28(32)33)25(27(20)30-23)19-6-5-18(34-3)12-16(19)10-11-31/h4-9,12-13,15,24-26,31H,10-11,14H2,1-3H3,(H,29,30)(H,32,33)/t24-,25-,26+/m0/s1
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n/an/a 0.0310n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141467
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-hydroxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(OC(C)CO)c1
Show InChI InChI=1S/C29H32N2O7/c1-15(2)30-24-10-8-20-25(17-5-9-21-23(11-17)37-14-36-21)27(29(33)34)26(28(20)31-24)19-7-6-18(35-4)12-22(19)38-16(3)13-32/h5-12,15-16,25-27,32H,13-14H2,1-4H3,(H,30,31)(H,33,34)/t16?,25-,26-,27+/m0/s1
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n/an/a 0.0360n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141460
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(3-hydroxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CC(C)CO)c1
Show InChI InChI=1S/C30H34N2O6/c1-16(2)31-25-10-8-22-26(18-5-9-23-24(13-18)38-15-37-23)28(30(34)35)27(29(22)32-25)21-7-6-20(36-4)12-19(21)11-17(3)14-33/h5-10,12-13,16-17,26-28,33H,11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t17?,26-,27-,28+/m0/s1
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n/an/a 0.0410n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin B receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141458
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-hydroxy...)
Show SMILES CCC(CO)Cc1cc(OC)ccc1[C@H]1[C@@H]([C@H](c2ccc(NC(C)C)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C31H36N2O6/c1-5-18(15-34)12-20-13-21(37-4)7-8-22(20)28-29(31(35)36)27(19-6-10-24-25(14-19)39-16-38-24)23-9-11-26(32-17(2)3)33-30(23)28/h6-11,13-14,17-18,27-29,34H,5,12,15-16H2,1-4H3,(H,32,33)(H,35,36)/t18?,27-,28-,29+/m0/s1
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Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin B receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141470
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-(2,4-dimethox...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(OC)c1
Show InChI InChI=1S/C27H28N2O6/c1-14(2)28-22-10-8-18-23(15-5-9-19-21(11-15)35-13-34-19)25(27(30)31)24(26(18)29-22)17-7-6-16(32-3)12-20(17)33-4/h5-12,14,23-25H,13H2,1-4H3,(H,28,29)(H,30,31)/t23-,24-,25+/m0/s1
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n/an/a 0.0470n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141461
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2,3-dihyd...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CC(O)CO)c1
Show InChI InChI=1S/C29H32N2O7/c1-15(2)30-24-9-7-21-25(16-4-8-22-23(12-16)38-14-37-22)27(29(34)35)26(28(21)31-24)20-6-5-19(36-3)11-17(20)10-18(33)13-32/h4-9,11-12,15,18,25-27,32-33H,10,13-14H2,1-3H3,(H,30,31)(H,34,35)/t18?,25-,26-,27+/m0/s1
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n/an/a 0.0480n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Canis lupus familiaris)
BDBM50035609
PNG
(CHEMBL3338455)
Show SMILES COc1ccc(CNc2nc(ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)N2CCc3ccccc3C2)cc1Cl
Show InChI InChI=1S/C31H31ClN4O5/c1-38-25-10-9-19(13-24(25)32)16-33-30-23(28(37)22-14-26(39-2)29(41-4)27(15-22)40-3)17-34-31(35-30)36-12-11-20-7-5-6-8-21(20)18-36/h5-10,13-15,17H,11-12,16,18H2,1-4H3,(H,33,34,35)
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n/an/a 0.0530n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleotide method


Bioorg Med Chem Lett 24: 5175-80 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.082
BindingDB Entry DOI: 10.7270/Q2F76F5Z
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141467
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(2-hydroxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(OC(C)CO)c1
Show InChI InChI=1S/C29H32N2O7/c1-15(2)30-24-10-8-20-25(17-5-9-21-23(11-17)37-14-36-21)27(29(33)34)26(28(20)31-24)19-7-6-18(35-4)12-22(19)38-16(3)13-32/h5-12,15-16,25-27,32H,13-14H2,1-4H3,(H,30,31)(H,33,34)/t16?,25-,26-,27+/m0/s1
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Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141460
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(3-hydroxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CC(C)CO)c1
Show InChI InChI=1S/C30H34N2O6/c1-16(2)31-25-10-8-22-26(18-5-9-23-24(13-18)38-15-37-23)28(30(34)35)27(29(22)32-25)21-7-6-20(36-4)12-19(21)11-17(3)14-33/h5-10,12-13,16-17,26-28,33H,11,14-15H2,1-4H3,(H,31,32)(H,34,35)/t17?,26-,27-,28+/m0/s1
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n/an/a 0.0590n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141473
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-(2-hydroxymet...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CO)c1
Show InChI InChI=1S/C27H28N2O6/c1-14(2)28-22-9-7-19-23(15-4-8-20-21(11-15)35-13-34-20)25(27(31)32)24(26(19)29-22)18-6-5-17(33-3)10-16(18)12-30/h4-11,14,23-25,30H,12-13H2,1-3H3,(H,28,29)(H,31,32)/t23-,24-,25+/m0/s1
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n/an/a 0.0620n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141457
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-[2-(3-hydroxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(CCC(C)(C)O)c1
Show InChI InChI=1S/C31H36N2O6/c1-17(2)32-25-11-9-22-26(19-6-10-23-24(15-19)39-16-38-23)28(30(34)35)27(29(22)33-25)21-8-7-20(37-5)14-18(21)12-13-31(3,4)36/h6-11,14-15,17,26-28,36H,12-13,16H2,1-5H3,(H,32,33)(H,34,35)/t26-,27-,28+/m0/s1
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n/an/a 0.0650n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50258478
PNG
(2-(3,4-difluorophenyl)-N-(3-(6-fluoro-1H-spiro[fur...)
Show SMILES FCCN(CCCN1CCC2(CC1)OCc1cc(F)ncc21)C(=O)C(c1ccc(F)c(F)c1)n1cccn1
Show InChI InChI=1S/C27H29F4N5O2/c28-7-14-35(26(37)25(36-11-1-8-33-36)19-3-4-22(29)23(30)15-19)10-2-9-34-12-5-27(6-13-34)21-17-32-24(31)16-20(21)18-38-27/h1,3-4,8,11,15-17,25H,2,5-7,9-10,12-14,18H2
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n/an/a 0.0900n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from human MCHR1 expressed in CHO cells


Bioorg Med Chem Lett 19: 3072-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.016
BindingDB Entry DOI: 10.7270/Q2668D3W
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141459
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-(2-isopropoxy...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(OC(C)C)c1
Show InChI InChI=1S/C29H32N2O6/c1-15(2)30-24-11-9-20-25(17-6-10-21-23(12-17)36-14-35-21)27(29(32)33)26(28(20)31-24)19-8-7-18(34-5)13-22(19)37-16(3)4/h6-13,15-16,25-27H,14H2,1-5H3,(H,30,31)(H,32,33)/t25-,26-,27+/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Canis lupus familiaris)
BDBM50035620
PNG
(CHEMBL3338445)
Show SMILES COc1ccc(CNc2nc(OCc3ccccn3)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
Show InChI InChI=1S/C28H27ClN4O6/c1-35-22-9-8-17(11-21(22)29)14-31-27-20(15-32-28(33-27)39-16-19-7-5-6-10-30-19)25(34)18-12-23(36-2)26(38-4)24(13-18)37-3/h5-13,15H,14,16H2,1-4H3,(H,31,32,33)
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n/an/a 0.130n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of canine lung PDE5 using [3H]cGMP substrate by radiolabeled nucleotide method


Bioorg Med Chem Lett 24: 5175-80 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.082
BindingDB Entry DOI: 10.7270/Q2F76F5Z
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50258477
PNG
(2-(3,4-difluorophenyl)-N-ethyl-N-(3-(6-fluoro-1H-s...)
Show SMILES CCN(CCCN1CCC2(CC1)OCc1cc(F)ncc21)C(=O)C(c1ccc(F)c(F)c1)n1cccn1
Show InChI InChI=1S/C27H30F3N5O2/c1-2-34(26(36)25(35-12-3-9-32-35)19-5-6-22(28)23(29)15-19)11-4-10-33-13-7-27(8-14-33)21-17-31-24(30)16-20(21)18-37-27/h3,5-6,9,12,15-17,25H,2,4,7-8,10-11,13-14,18H2,1H3
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n/an/a 0.150n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from human MCHR1 expressed in CHO cells


Bioorg Med Chem Lett 19: 3072-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.016
BindingDB Entry DOI: 10.7270/Q2668D3W
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50258001
PNG
(CHEMBL492370 | N-(3,4-dichlorophenyl)-1-(methylsul...)
Show SMILES CS(=O)(=O)N1CC2(CCN(CC2)C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C20H21Cl2N3O3S/c1-29(27,28)25-13-20(15-4-2-3-5-18(15)25)8-10-24(11-9-20)19(26)23-14-6-7-16(21)17(22)12-14/h2-7,12H,8-11,13H2,1H3,(H,23,26)
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n/an/a 0.200n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells


Bioorg Med Chem Lett 19: 1564-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.035
BindingDB Entry DOI: 10.7270/Q2TQ61FT
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Canis lupus familiaris)
BDBM50065697
PNG
(CHEMBL3404016)
Show SMILES COc1ccc(CNc2nc(ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)N2CCC[C@H]2CO)cc1Cl |r|
Show InChI InChI=1/C27H31ClN4O6/c1-35-21-8-7-16(10-20(21)28)13-29-26-19(14-30-27(31-26)32-9-5-6-18(32)15-33)24(34)17-11-22(36-2)25(38-4)23(12-17)37-3/h7-8,10-12,14,18,33H,5-6,9,13,15H2,1-4H3,(H,29,30,31)/t18-/s2
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n/an/a 0.210n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of canine lung PDE5 using [3H]cGMP incubated for 30 mins by scintillation analysis


Bioorg Med Chem Lett 25: 1431-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.041
BindingDB Entry DOI: 10.7270/Q2MP54Z6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182767
PNG
(US9145414, 17 | US9145414, 9)
Show SMILES CCn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cccc12 |r|
Show InChI InChI=1/C20H26N8O/c1-2-28-11-10-12-14(8-5-9-16(12)28)23-19-17(18(22)29)26-27-20(25-19)24-15-7-4-3-6-13(15)21/h5,8-11,13,15H,2-4,6-7,21H2,1H3,(H2,22,29)(H2,23,24,25,27)/t13-,15+/s2
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US Patent
n/an/a 0.210n/an/an/an/a7.525



TAIHO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The in vitro inhibitory activity of the compound of the present invention against Syk kinase activity was assayed under the following conditions: the...


US Patent US9145414 (2015)


BindingDB Entry DOI: 10.7270/Q2513X18
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50141469
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-(2-hydroxy-4-...)
Show SMILES COc1ccc([C@H]2[C@@H]([C@H](c3ccc(NC(C)C)nc23)c2ccc3OCOc3c2)C(O)=O)c(O)c1
Show InChI InChI=1S/C26H26N2O6/c1-13(2)27-21-9-7-17-22(14-4-8-19-20(10-14)34-12-33-19)24(26(30)31)23(25(17)28-21)16-6-5-15(32-3)11-18(16)29/h4-11,13,22-24,29H,12H2,1-3H3,(H,27,28)(H,30,31)/t22-,23-,24+/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-ET-1 binding to human endothelin A receptor


Bioorg Med Chem Lett 14: 1503-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.008
BindingDB Entry DOI: 10.7270/Q23R0SB4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182770
PNG
(US9145414, 26)
Show SMILES N[C@H]1CCCC[C@H]1Nc1nnc(C(N)=O)c(Nc2cccc3n(ccc23)C(F)F)n1 |r|
Show InChI InChI=1/C19H22F2N8O/c20-18(21)29-9-8-10-12(6-3-7-14(10)29)24-17-15(16(23)30)27-28-19(26-17)25-13-5-2-1-4-11(13)22/h3,6-9,11,13,18H,1-2,4-5,22H2,(H2,23,30)(H2,24,25,26,28)/t11-,13+/s2
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n/an/a 0.220n/an/an/an/a7.525



TAIHO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The in vitro inhibitory activity of the compound of the present invention against Syk kinase activity was assayed under the following conditions: the...


US Patent US9145414 (2015)


BindingDB Entry DOI: 10.7270/Q2513X18
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182781
PNG
(US9145414, 65)
Show SMILES Cn1cc2cc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cc(-c3ccccc3)c2n1 |r|
Show InChI InChI=1/C24H27N9O/c1-33-13-15-11-16(12-17(20(15)32-33)14-7-3-2-4-8-14)27-23-21(22(26)34)30-31-24(29-23)28-19-10-6-5-9-18(19)25/h2-4,7-8,11-13,18-19H,5-6,9-10,25H2,1H3,(H2,26,34)(H2,27,28,29,31)/t18-,19+/s2
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n/an/a 0.230n/an/an/an/a7.525



TAIHO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The in vitro inhibitory activity of the compound of the present invention against Syk kinase activity was assayed under the following conditions: the...


US Patent US9145414 (2015)


BindingDB Entry DOI: 10.7270/Q2513X18
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
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182783
PNG
(US9145414, 67)
Show SMILES Cn1cc(cn1)-n1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cccc12 |r|
Show InChI InChI=1/C22H26N10O/c1-31-12-13(11-25-31)32-10-9-14-16(7-4-8-18(14)32)26-21-19(20(24)33)29-30-22(28-21)27-17-6-3-2-5-15(17)23/h4,7-12,15,17H,2-3,5-6,23H2,1H3,(H2,24,33)(H2,26,27,28,30)/t15-,17+/s2
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n/an/a 0.260n/an/an/an/a7.525



TAIHO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The in vitro inhibitory activity of the compound of the present invention against Syk kinase activity was assayed under the following conditions: the...


US Patent US9145414 (2015)


BindingDB Entry DOI: 10.7270/Q2513X18
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182789
PNG
(US9145414, 91)
Show SMILES Cc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)cc2nn(C)cc12 |r|
Show InChI InChI=1/C19H25N9O/c1-10-7-11(8-15-12(10)9-28(2)27-15)22-18-16(17(21)29)25-26-19(24-18)23-14-6-4-3-5-13(14)20/h7-9,13-14H,3-6,20H2,1-2H3,(H2,21,29)(H2,22,23,24,26)/t13-,14+/s2
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n/an/a 0.260n/an/an/an/a7.525



TAIHO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The in vitro inhibitory activity of the compound of the present invention against Syk kinase activity was assayed under the following conditions: the...


US Patent US9145414 (2015)


BindingDB Entry DOI: 10.7270/Q2513X18
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182806
PNG
(US9145414, 220)
Show SMILES N[C@H]1CCCC[C@H]1Nc1nnc(C(N)=O)c(Nc2ccc3sccc3c2)n1 |r|
Show InChI InChI=1/C18H21N7OS/c19-12-3-1-2-4-13(12)22-18-23-17(15(16(20)26)24-25-18)21-11-5-6-14-10(9-11)7-8-27-14/h5-9,12-13H,1-4,19H2,(H2,20,26)(H2,21,22,23,25)/t12-,13+/s2
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n/an/a 0.260n/an/an/an/a7.525



TAIHO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The in vitro inhibitory activity of the compound of the present invention against Syk kinase activity was assayed under the following conditions: the...


US Patent US9145414 (2015)


BindingDB Entry DOI: 10.7270/Q2513X18
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182774
PNG
(US9145414, 48)
Show SMILES COc1ccc2sc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)c(C)c2c1 |r|
Show InChI InChI=1/C20H25N7O2S/c1-10-12-9-11(29-2)7-8-15(12)30-19(10)24-18-16(17(22)28)26-27-20(25-18)23-14-6-4-3-5-13(14)21/h7-9,13-14H,3-6,21H2,1-2H3,(H2,22,28)(H2,23,24,25,27)/t13-,14+/s2
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n/an/a 0.270n/an/an/an/a7.525



TAIHO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The in vitro inhibitory activity of the compound of the present invention against Syk kinase activity was assayed under the following conditions: the...


US Patent US9145414 (2015)


BindingDB Entry DOI: 10.7270/Q2513X18
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182798
PNG
(US9145414, 161)
Show SMILES N[C@H]1CCCC[C@H]1Nc1nnc(C(N)=O)c(Nc2cc3ccccc3s2)n1 |r|
Show InChI InChI=1/C18H21N7OS/c19-11-6-2-3-7-12(11)21-18-23-17(15(16(20)26)24-25-18)22-14-9-10-5-1-4-8-13(10)27-14/h1,4-5,8-9,11-12H,2-3,6-7,19H2,(H2,20,26)(H2,21,22,23,25)/t11-,12+/s2
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n/an/a 0.280n/an/an/an/a7.525



TAIHO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The in vitro inhibitory activity of the compound of the present invention against Syk kinase activity was assayed under the following conditions: the...


US Patent US9145414 (2015)


BindingDB Entry DOI: 10.7270/Q2513X18
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182799
PNG
(US9145414, 164)
Show SMILES N[C@H]1CCCC[C@H]1Nc1nnc(C(N)=O)c(Nc2cc(cs2)-c2ccccc2)n1 |r|
Show InChI InChI=1/C20H23N7OS/c21-14-8-4-5-9-15(14)23-20-25-19(17(18(22)28)26-27-20)24-16-10-13(11-29-16)12-6-2-1-3-7-12/h1-3,6-7,10-11,14-15H,4-5,8-9,21H2,(H2,22,28)(H2,23,24,25,27)/t14-,15+/s2
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n/an/a 0.290n/an/an/an/a7.525



TAIHO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The in vitro inhibitory activity of the compound of the present invention against Syk kinase activity was assayed under the following conditions: the...


US Patent US9145414 (2015)


BindingDB Entry DOI: 10.7270/Q2513X18
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182805
PNG
(US9145414, 212)
Show SMILES N[C@H]1CCCC[C@H]1Nc1nnc(C(N)=O)c(Nc2csc3ccccc23)n1 |r|
Show InChI InChI=1/C18H21N7OS/c19-11-6-2-3-7-12(11)22-18-23-17(15(16(20)26)24-25-18)21-13-9-27-14-8-4-1-5-10(13)14/h1,4-5,8-9,11-12H,2-3,6-7,19H2,(H2,20,26)(H2,21,22,23,25)/t11-,12+/s2
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n/an/a 0.290n/an/an/an/a7.525



TAIHO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The in vitro inhibitory activity of the compound of the present invention against Syk kinase activity was assayed under the following conditions: the...


US Patent US9145414 (2015)


BindingDB Entry DOI: 10.7270/Q2513X18
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182810
PNG
(US9145414, 258)
Show SMILES COC[C@H](N)[C@@H](C)Nc1nnc(C(N)=O)c(Nc2cc(-c3ccccc3)c3nn(C)cc3c2)n1 |r|
Show InChI InChI=1/C23H27N9O2/c1-13(18(24)12-34-3)26-23-28-22(20(21(25)33)29-30-23)27-16-9-15-11-32(2)31-19(15)17(10-16)14-7-5-4-6-8-14/h4-11,13,18H,12,24H2,1-3H3,(H2,25,33)(H2,26,27,28,30)/t13-,18+/s2
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n/an/a 0.290n/an/an/an/a7.525



TAIHO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The in vitro inhibitory activity of the compound of the present invention against Syk kinase activity was assayed under the following conditions: the...


US Patent US9145414 (2015)


BindingDB Entry DOI: 10.7270/Q2513X18
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily M member 8 (TRPM8)


(Homo sapiens (Human))
BDBM256277
PNG
(US9487488, 1)
Show SMILES FC(F)(F)Oc1ccc(CN(c2ncc3ccccc3c2C2CC2)S(=O)(=O)c2ccc(cc2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C27H21F3N6O3S/c28-27(29,30)39-21-11-5-17(6-12-21)16-36(26-24(18-7-8-18)23-4-2-1-3-20(23)15-31-26)40(37,38)22-13-9-19(10-14-22)25-32-34-35-33-25/h1-6,9-15,18H,7-8,16H2,(H,32,33,34,35)
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n/an/a 0.300n/an/an/an/an/a37



MITSUBISHI TANABE PHARMA CORPORATION

US Patent


Assay Description
The functional activity of a test compound was determined by measuring change in intracellular calcium concentration using a calcium sensitive fluore...


US Patent US9487488 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7NGT
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily M member 8 (TRPM8)


(Homo sapiens (Human))
BDBM256293
PNG
(US9487488, 17)
Show SMILES Cc1cc(ccc1-c1nnn[nH]1)S(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ncc2ccccc2c1C1CC1
Show InChI InChI=1S/C28H23F3N6O3S/c1-17-14-22(12-13-23(17)26-33-35-36-34-26)41(38,39)37(16-18-6-10-21(11-7-18)40-28(29,30)31)27-25(19-8-9-19)24-5-3-2-4-20(24)15-32-27/h2-7,10-15,19H,8-9,16H2,1H3,(H,33,34,35,36)
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n/an/a 0.300n/an/an/an/an/a37



MITSUBISHI TANABE PHARMA CORPORATION

US Patent


Assay Description
The functional activity of a test compound was determined by measuring change in intracellular calcium concentration using a calcium sensitive fluore...


US Patent US9487488 (2016)


BindingDB Entry DOI: 10.7270/Q2MG7NGT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182820
PNG
(US9145414, 316)
Show SMILES CCn1cc2ccc(Nc3nc(N[C@@H]4CCCCC[C@@H]4N)nnc3C(N)=O)cc2n1 |r|
Show InChI InChI=1/C20H27N9O/c1-2-29-11-12-8-9-13(10-16(12)28-29)23-19-17(18(22)30)26-27-20(25-19)24-15-7-5-3-4-6-14(15)21/h8-11,14-15H,2-7,21H2,1H3,(H2,22,30)(H2,23,24,25,27)/t14-,15+/s2
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n/an/a 0.310n/an/an/an/a7.525



TAIHO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The in vitro inhibitory activity of the compound of the present invention against Syk kinase activity was assayed under the following conditions: the...


US Patent US9145414 (2015)


BindingDB Entry DOI: 10.7270/Q2513X18
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM182804
PNG
(US9145414, 209)
Show SMILES N[C@H]1CCCC[C@H]1Nc1nnc(C(N)=O)c(Nc2cccc3nn(cc23)C(F)F)n1 |r|
Show InChI InChI=1/C18H21F2N9O/c19-17(20)29-8-9-11(6-3-7-12(9)28-29)23-16-14(15(22)30)26-27-18(25-16)24-13-5-2-1-4-10(13)21/h3,6-8,10,13,17H,1-2,4-5,21H2,(H2,22,30)(H2,23,24,25,27)/t10-,13+/s2
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TAIHO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The in vitro inhibitory activity of the compound of the present invention against Syk kinase activity was assayed under the following conditions: the...


US Patent US9145414 (2015)


BindingDB Entry DOI: 10.7270/Q2513X18
More data for this
Ligand-Target Pair
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