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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'G-protein Coupled Receptor 54' and Ligand = 'BDBM26349'   
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
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM26349
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyp...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:83.86,72.75,12.20,29.34,37.50,51.58,59.62,wD:4.4,23.26,(23.93,-21.81,;22.46,-22.29,;22.15,-23.79,;21.33,-21.26,;21.65,-19.76,;20.51,-18.74,;19.04,-19.2,;18.73,-20.72,;17.9,-18.17,;16.44,-18.65,;15.29,-17.62,;15.61,-16.12,;13.83,-18.1,;12.69,-17.06,;13.01,-15.57,;11.86,-14.54,;12.18,-13.03,;13.65,-12.55,;14.79,-13.59,;14.47,-15.08,;13.51,-19.6,;12.05,-20.08,;10.9,-19.05,;11.73,-21.57,;12.87,-22.61,;14.34,-22.12,;10.27,-22.05,;9.94,-23.55,;11.09,-24.58,;8.49,-24.03,;7.34,-23,;7.67,-21.49,;6.52,-20.46,;9.12,-21.02,;8.16,-25.53,;6.7,-26.01,;5.56,-24.98,;6.38,-27.51,;4.92,-27.99,;4.6,-29.49,;5.63,-30.63,;4.86,-31.97,;3.35,-31.65,;2.11,-32.56,;.71,-31.92,;.55,-30.4,;1.79,-29.49,;3.2,-30.12,;7.53,-28.54,;8.98,-28.07,;9.31,-26.56,;10.13,-29.1,;9.81,-30.6,;8.35,-31.08,;8.02,-32.58,;7.2,-30.05,;11.59,-28.62,;12.74,-29.65,;12.42,-31.16,;14.21,-29.18,;14.52,-27.67,;15.34,-30.2,;16.8,-29.73,;17.12,-28.22,;18.58,-27.75,;19.72,-28.77,;21.19,-28.3,;19.41,-30.28,;17.94,-30.75,;23.11,-19.28,;23.42,-17.77,;24.24,-20.31,;25.71,-19.83,;26.03,-18.32,;27.49,-17.85,;27.81,-16.34,;29.28,-15.87,;29.59,-14.36,;28.45,-13.34,;31.06,-13.9,;26.85,-20.86,;26.53,-22.37,;28.32,-20.39,;29.46,-21.42,;30.93,-20.94,;32.07,-21.97,;33.53,-21.49,;34.68,-22.52,;34.35,-24.03,;32.89,-24.5,;31.75,-23.47,;29.14,-22.92,;27.68,-23.4,;30.28,-23.95,)|
Show InChI InChI=1S/C63H83N17O14/c1-34(2)24-45(58(90)74-43(18-11-23-70-63(68)69)57(89)75-44(54(67)86)26-35-12-5-3-6-13-35)73-53(85)32-72-56(88)46(27-36-14-7-4-8-15-36)77-62(94)50(33-81)80-61(93)49(30-52(66)84)79-59(91)47(28-38-31-71-42-17-10-9-16-40(38)42)78-60(92)48(29-51(65)83)76-55(87)41(64)25-37-19-21-39(82)22-20-37/h3-10,12-17,19-22,31,34,41,43-50,71,81-82H,11,18,23-30,32-33,64H2,1-2H3,(H2,65,83)(H2,66,84)(H2,67,86)(H,72,88)(H,73,85)(H,74,90)(H,75,89)(H,76,87)(H,77,94)(H,78,92)(H,79,91)(H,80,93)(H4,68,69,70)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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0.0390n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human KISS1R expressed in CHO cell membranes


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM26349
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyp...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:83.86,72.75,12.20,29.34,37.50,51.58,59.62,wD:4.4,23.26,(23.93,-21.81,;22.46,-22.29,;22.15,-23.79,;21.33,-21.26,;21.65,-19.76,;20.51,-18.74,;19.04,-19.2,;18.73,-20.72,;17.9,-18.17,;16.44,-18.65,;15.29,-17.62,;15.61,-16.12,;13.83,-18.1,;12.69,-17.06,;13.01,-15.57,;11.86,-14.54,;12.18,-13.03,;13.65,-12.55,;14.79,-13.59,;14.47,-15.08,;13.51,-19.6,;12.05,-20.08,;10.9,-19.05,;11.73,-21.57,;12.87,-22.61,;14.34,-22.12,;10.27,-22.05,;9.94,-23.55,;11.09,-24.58,;8.49,-24.03,;7.34,-23,;7.67,-21.49,;6.52,-20.46,;9.12,-21.02,;8.16,-25.53,;6.7,-26.01,;5.56,-24.98,;6.38,-27.51,;4.92,-27.99,;4.6,-29.49,;5.63,-30.63,;4.86,-31.97,;3.35,-31.65,;2.11,-32.56,;.71,-31.92,;.55,-30.4,;1.79,-29.49,;3.2,-30.12,;7.53,-28.54,;8.98,-28.07,;9.31,-26.56,;10.13,-29.1,;9.81,-30.6,;8.35,-31.08,;8.02,-32.58,;7.2,-30.05,;11.59,-28.62,;12.74,-29.65,;12.42,-31.16,;14.21,-29.18,;14.52,-27.67,;15.34,-30.2,;16.8,-29.73,;17.12,-28.22,;18.58,-27.75,;19.72,-28.77,;21.19,-28.3,;19.41,-30.28,;17.94,-30.75,;23.11,-19.28,;23.42,-17.77,;24.24,-20.31,;25.71,-19.83,;26.03,-18.32,;27.49,-17.85,;27.81,-16.34,;29.28,-15.87,;29.59,-14.36,;28.45,-13.34,;31.06,-13.9,;26.85,-20.86,;26.53,-22.37,;28.32,-20.39,;29.46,-21.42,;30.93,-20.94,;32.07,-21.97,;33.53,-21.49,;34.68,-22.52,;34.35,-24.03,;32.89,-24.5,;31.75,-23.47,;29.14,-22.92,;27.68,-23.4,;30.28,-23.95,)|
Show InChI InChI=1S/C63H83N17O14/c1-34(2)24-45(58(90)74-43(18-11-23-70-63(68)69)57(89)75-44(54(67)86)26-35-12-5-3-6-13-35)73-53(85)32-72-56(88)46(27-36-14-7-4-8-15-36)77-62(94)50(33-81)80-61(93)49(30-52(66)84)79-59(91)47(28-38-31-71-42-17-10-9-16-40(38)42)78-60(92)48(29-51(65)83)76-55(87)41(64)25-37-19-21-39(82)22-20-37/h3-10,12-17,19-22,31,34,41,43-50,71,81-82H,11,18,23-30,32-33,64H2,1-2H3,(H2,65,83)(H2,66,84)(H2,67,86)(H,72,88)(H,73,85)(H,74,90)(H,75,89)(H,76,87)(H,77,94)(H,78,92)(H,79,91)(H,80,93)(H4,68,69,70)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



University of Minnesota Health Science Center

Curated by ChEMBL


Assay Description
Displacement of [125]metastin from metastin receptor


J Med Chem 50: 462-71 (2007)


Article DOI: 10.1021/jm0609824
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM26349
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyp...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:83.86,72.75,12.20,29.34,37.50,51.58,59.62,wD:4.4,23.26,(23.93,-21.81,;22.46,-22.29,;22.15,-23.79,;21.33,-21.26,;21.65,-19.76,;20.51,-18.74,;19.04,-19.2,;18.73,-20.72,;17.9,-18.17,;16.44,-18.65,;15.29,-17.62,;15.61,-16.12,;13.83,-18.1,;12.69,-17.06,;13.01,-15.57,;11.86,-14.54,;12.18,-13.03,;13.65,-12.55,;14.79,-13.59,;14.47,-15.08,;13.51,-19.6,;12.05,-20.08,;10.9,-19.05,;11.73,-21.57,;12.87,-22.61,;14.34,-22.12,;10.27,-22.05,;9.94,-23.55,;11.09,-24.58,;8.49,-24.03,;7.34,-23,;7.67,-21.49,;6.52,-20.46,;9.12,-21.02,;8.16,-25.53,;6.7,-26.01,;5.56,-24.98,;6.38,-27.51,;4.92,-27.99,;4.6,-29.49,;5.63,-30.63,;4.86,-31.97,;3.35,-31.65,;2.11,-32.56,;.71,-31.92,;.55,-30.4,;1.79,-29.49,;3.2,-30.12,;7.53,-28.54,;8.98,-28.07,;9.31,-26.56,;10.13,-29.1,;9.81,-30.6,;8.35,-31.08,;8.02,-32.58,;7.2,-30.05,;11.59,-28.62,;12.74,-29.65,;12.42,-31.16,;14.21,-29.18,;14.52,-27.67,;15.34,-30.2,;16.8,-29.73,;17.12,-28.22,;18.58,-27.75,;19.72,-28.77,;21.19,-28.3,;19.41,-30.28,;17.94,-30.75,;23.11,-19.28,;23.42,-17.77,;24.24,-20.31,;25.71,-19.83,;26.03,-18.32,;27.49,-17.85,;27.81,-16.34,;29.28,-15.87,;29.59,-14.36,;28.45,-13.34,;31.06,-13.9,;26.85,-20.86,;26.53,-22.37,;28.32,-20.39,;29.46,-21.42,;30.93,-20.94,;32.07,-21.97,;33.53,-21.49,;34.68,-22.52,;34.35,-24.03,;32.89,-24.5,;31.75,-23.47,;29.14,-22.92,;27.68,-23.4,;30.28,-23.95,)|
Show InChI InChI=1S/C63H83N17O14/c1-34(2)24-45(58(90)74-43(18-11-23-70-63(68)69)57(89)75-44(54(67)86)26-35-12-5-3-6-13-35)73-53(85)32-72-56(88)46(27-36-14-7-4-8-15-36)77-62(94)50(33-81)80-61(93)49(30-52(66)84)79-59(91)47(28-38-31-71-42-17-10-9-16-40(38)42)78-60(92)48(29-51(65)83)76-55(87)41(64)25-37-19-21-39(82)22-20-37/h3-10,12-17,19-22,31,34,41,43-50,71,81-82H,11,18,23-30,32-33,64H2,1-2H3,(H2,65,83)(H2,66,84)(H2,67,86)(H,72,88)(H,73,85)(H,74,90)(H,75,89)(H,76,87)(H,77,94)(H,78,92)(H,79,91)(H,80,93)(H4,68,69,70)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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n/an/a 0.0820n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human KISS1R


Bioorg Med Chem Lett 22: 6391-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.069
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM26349
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyp...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:83.86,72.75,12.20,29.34,37.50,51.58,59.62,wD:4.4,23.26,(23.93,-21.81,;22.46,-22.29,;22.15,-23.79,;21.33,-21.26,;21.65,-19.76,;20.51,-18.74,;19.04,-19.2,;18.73,-20.72,;17.9,-18.17,;16.44,-18.65,;15.29,-17.62,;15.61,-16.12,;13.83,-18.1,;12.69,-17.06,;13.01,-15.57,;11.86,-14.54,;12.18,-13.03,;13.65,-12.55,;14.79,-13.59,;14.47,-15.08,;13.51,-19.6,;12.05,-20.08,;10.9,-19.05,;11.73,-21.57,;12.87,-22.61,;14.34,-22.12,;10.27,-22.05,;9.94,-23.55,;11.09,-24.58,;8.49,-24.03,;7.34,-23,;7.67,-21.49,;6.52,-20.46,;9.12,-21.02,;8.16,-25.53,;6.7,-26.01,;5.56,-24.98,;6.38,-27.51,;4.92,-27.99,;4.6,-29.49,;5.63,-30.63,;4.86,-31.97,;3.35,-31.65,;2.11,-32.56,;.71,-31.92,;.55,-30.4,;1.79,-29.49,;3.2,-30.12,;7.53,-28.54,;8.98,-28.07,;9.31,-26.56,;10.13,-29.1,;9.81,-30.6,;8.35,-31.08,;8.02,-32.58,;7.2,-30.05,;11.59,-28.62,;12.74,-29.65,;12.42,-31.16,;14.21,-29.18,;14.52,-27.67,;15.34,-30.2,;16.8,-29.73,;17.12,-28.22,;18.58,-27.75,;19.72,-28.77,;21.19,-28.3,;19.41,-30.28,;17.94,-30.75,;23.11,-19.28,;23.42,-17.77,;24.24,-20.31,;25.71,-19.83,;26.03,-18.32,;27.49,-17.85,;27.81,-16.34,;29.28,-15.87,;29.59,-14.36,;28.45,-13.34,;31.06,-13.9,;26.85,-20.86,;26.53,-22.37,;28.32,-20.39,;29.46,-21.42,;30.93,-20.94,;32.07,-21.97,;33.53,-21.49,;34.68,-22.52,;34.35,-24.03,;32.89,-24.5,;31.75,-23.47,;29.14,-22.92,;27.68,-23.4,;30.28,-23.95,)|
Show InChI InChI=1S/C63H83N17O14/c1-34(2)24-45(58(90)74-43(18-11-23-70-63(68)69)57(89)75-44(54(67)86)26-35-12-5-3-6-13-35)73-53(85)32-72-56(88)46(27-36-14-7-4-8-15-36)77-62(94)50(33-81)80-61(93)49(30-52(66)84)79-59(91)47(28-38-31-71-42-17-10-9-16-40(38)42)78-60(92)48(29-51(65)83)76-55(87)41(64)25-37-19-21-39(82)22-20-37/h3-10,12-17,19-22,31,34,41,43-50,71,81-82H,11,18,23-30,32-33,64H2,1-2H3,(H2,65,83)(H2,66,84)(H2,67,86)(H,72,88)(H,73,85)(H,74,90)(H,75,89)(H,76,87)(H,77,94)(H,78,92)(H,79,91)(H,80,93)(H4,68,69,70)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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n/an/a 0.120n/an/an/an/a7.325



Kyoto University



Assay Description
Membranes were incubated with [125I] kisspeptin-15 and increasing concentrations of test compound in binding buffer. The reaction mixtures were dilut...


J Med Chem 51: 7645-9 (2008)


Article DOI: 10.1021/jm800930w
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM26349
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyp...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:83.86,72.75,12.20,29.34,37.50,51.58,59.62,wD:4.4,23.26,(23.93,-21.81,;22.46,-22.29,;22.15,-23.79,;21.33,-21.26,;21.65,-19.76,;20.51,-18.74,;19.04,-19.2,;18.73,-20.72,;17.9,-18.17,;16.44,-18.65,;15.29,-17.62,;15.61,-16.12,;13.83,-18.1,;12.69,-17.06,;13.01,-15.57,;11.86,-14.54,;12.18,-13.03,;13.65,-12.55,;14.79,-13.59,;14.47,-15.08,;13.51,-19.6,;12.05,-20.08,;10.9,-19.05,;11.73,-21.57,;12.87,-22.61,;14.34,-22.12,;10.27,-22.05,;9.94,-23.55,;11.09,-24.58,;8.49,-24.03,;7.34,-23,;7.67,-21.49,;6.52,-20.46,;9.12,-21.02,;8.16,-25.53,;6.7,-26.01,;5.56,-24.98,;6.38,-27.51,;4.92,-27.99,;4.6,-29.49,;5.63,-30.63,;4.86,-31.97,;3.35,-31.65,;2.11,-32.56,;.71,-31.92,;.55,-30.4,;1.79,-29.49,;3.2,-30.12,;7.53,-28.54,;8.98,-28.07,;9.31,-26.56,;10.13,-29.1,;9.81,-30.6,;8.35,-31.08,;8.02,-32.58,;7.2,-30.05,;11.59,-28.62,;12.74,-29.65,;12.42,-31.16,;14.21,-29.18,;14.52,-27.67,;15.34,-30.2,;16.8,-29.73,;17.12,-28.22,;18.58,-27.75,;19.72,-28.77,;21.19,-28.3,;19.41,-30.28,;17.94,-30.75,;23.11,-19.28,;23.42,-17.77,;24.24,-20.31,;25.71,-19.83,;26.03,-18.32,;27.49,-17.85,;27.81,-16.34,;29.28,-15.87,;29.59,-14.36,;28.45,-13.34,;31.06,-13.9,;26.85,-20.86,;26.53,-22.37,;28.32,-20.39,;29.46,-21.42,;30.93,-20.94,;32.07,-21.97,;33.53,-21.49,;34.68,-22.52,;34.35,-24.03,;32.89,-24.5,;31.75,-23.47,;29.14,-22.92,;27.68,-23.4,;30.28,-23.95,)|
Show InChI InChI=1S/C63H83N17O14/c1-34(2)24-45(58(90)74-43(18-11-23-70-63(68)69)57(89)75-44(54(67)86)26-35-12-5-3-6-13-35)73-53(85)32-72-56(88)46(27-36-14-7-4-8-15-36)77-62(94)50(33-81)80-61(93)49(30-52(66)84)79-59(91)47(28-38-31-71-42-17-10-9-16-40(38)42)78-60(92)48(29-51(65)83)76-55(87)41(64)25-37-19-21-39(82)22-20-37/h3-10,12-17,19-22,31,34,41,43-50,71,81-82H,11,18,23-30,32-33,64H2,1-2H3,(H2,65,83)(H2,66,84)(H2,67,86)(H,72,88)(H,73,85)(H,74,90)(H,75,89)(H,76,87)(H,77,94)(H,78,92)(H,79,91)(H,80,93)(H4,68,69,70)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]kisspeptin-15 from GPR54


ACS Med Chem Lett 2: 53-57 (2011)


Article DOI: 10.1021/ml1002053
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM26349
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyp...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:83.86,72.75,12.20,29.34,37.50,51.58,59.62,wD:4.4,23.26,(23.93,-21.81,;22.46,-22.29,;22.15,-23.79,;21.33,-21.26,;21.65,-19.76,;20.51,-18.74,;19.04,-19.2,;18.73,-20.72,;17.9,-18.17,;16.44,-18.65,;15.29,-17.62,;15.61,-16.12,;13.83,-18.1,;12.69,-17.06,;13.01,-15.57,;11.86,-14.54,;12.18,-13.03,;13.65,-12.55,;14.79,-13.59,;14.47,-15.08,;13.51,-19.6,;12.05,-20.08,;10.9,-19.05,;11.73,-21.57,;12.87,-22.61,;14.34,-22.12,;10.27,-22.05,;9.94,-23.55,;11.09,-24.58,;8.49,-24.03,;7.34,-23,;7.67,-21.49,;6.52,-20.46,;9.12,-21.02,;8.16,-25.53,;6.7,-26.01,;5.56,-24.98,;6.38,-27.51,;4.92,-27.99,;4.6,-29.49,;5.63,-30.63,;4.86,-31.97,;3.35,-31.65,;2.11,-32.56,;.71,-31.92,;.55,-30.4,;1.79,-29.49,;3.2,-30.12,;7.53,-28.54,;8.98,-28.07,;9.31,-26.56,;10.13,-29.1,;9.81,-30.6,;8.35,-31.08,;8.02,-32.58,;7.2,-30.05,;11.59,-28.62,;12.74,-29.65,;12.42,-31.16,;14.21,-29.18,;14.52,-27.67,;15.34,-30.2,;16.8,-29.73,;17.12,-28.22,;18.58,-27.75,;19.72,-28.77,;21.19,-28.3,;19.41,-30.28,;17.94,-30.75,;23.11,-19.28,;23.42,-17.77,;24.24,-20.31,;25.71,-19.83,;26.03,-18.32,;27.49,-17.85,;27.81,-16.34,;29.28,-15.87,;29.59,-14.36,;28.45,-13.34,;31.06,-13.9,;26.85,-20.86,;26.53,-22.37,;28.32,-20.39,;29.46,-21.42,;30.93,-20.94,;32.07,-21.97,;33.53,-21.49,;34.68,-22.52,;34.35,-24.03,;32.89,-24.5,;31.75,-23.47,;29.14,-22.92,;27.68,-23.4,;30.28,-23.95,)|
Show InChI InChI=1S/C63H83N17O14/c1-34(2)24-45(58(90)74-43(18-11-23-70-63(68)69)57(89)75-44(54(67)86)26-35-12-5-3-6-13-35)73-53(85)32-72-56(88)46(27-36-14-7-4-8-15-36)77-62(94)50(33-81)80-61(93)49(30-52(66)84)79-59(91)47(28-38-31-71-42-17-10-9-16-40(38)42)78-60(92)48(29-51(65)83)76-55(87)41(64)25-37-19-21-39(82)22-20-37/h3-10,12-17,19-22,31,34,41,43-50,71,81-82H,11,18,23-30,32-33,64H2,1-2H3,(H2,65,83)(H2,66,84)(H2,67,86)(H,72,88)(H,73,85)(H,74,90)(H,75,89)(H,76,87)(H,77,94)(H,78,92)(H,79,91)(H,80,93)(H4,68,69,70)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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n/an/a 8.51E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of human KISS1R expressed in CHO cells assessed as inhibition of KISS1R-mediated cell growth after 4 days by cell counting kit-8 assay


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM26349
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyp...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:83.86,72.75,12.20,29.34,37.50,51.58,59.62,wD:4.4,23.26,(23.93,-21.81,;22.46,-22.29,;22.15,-23.79,;21.33,-21.26,;21.65,-19.76,;20.51,-18.74,;19.04,-19.2,;18.73,-20.72,;17.9,-18.17,;16.44,-18.65,;15.29,-17.62,;15.61,-16.12,;13.83,-18.1,;12.69,-17.06,;13.01,-15.57,;11.86,-14.54,;12.18,-13.03,;13.65,-12.55,;14.79,-13.59,;14.47,-15.08,;13.51,-19.6,;12.05,-20.08,;10.9,-19.05,;11.73,-21.57,;12.87,-22.61,;14.34,-22.12,;10.27,-22.05,;9.94,-23.55,;11.09,-24.58,;8.49,-24.03,;7.34,-23,;7.67,-21.49,;6.52,-20.46,;9.12,-21.02,;8.16,-25.53,;6.7,-26.01,;5.56,-24.98,;6.38,-27.51,;4.92,-27.99,;4.6,-29.49,;5.63,-30.63,;4.86,-31.97,;3.35,-31.65,;2.11,-32.56,;.71,-31.92,;.55,-30.4,;1.79,-29.49,;3.2,-30.12,;7.53,-28.54,;8.98,-28.07,;9.31,-26.56,;10.13,-29.1,;9.81,-30.6,;8.35,-31.08,;8.02,-32.58,;7.2,-30.05,;11.59,-28.62,;12.74,-29.65,;12.42,-31.16,;14.21,-29.18,;14.52,-27.67,;15.34,-30.2,;16.8,-29.73,;17.12,-28.22,;18.58,-27.75,;19.72,-28.77,;21.19,-28.3,;19.41,-30.28,;17.94,-30.75,;23.11,-19.28,;23.42,-17.77,;24.24,-20.31,;25.71,-19.83,;26.03,-18.32,;27.49,-17.85,;27.81,-16.34,;29.28,-15.87,;29.59,-14.36,;28.45,-13.34,;31.06,-13.9,;26.85,-20.86,;26.53,-22.37,;28.32,-20.39,;29.46,-21.42,;30.93,-20.94,;32.07,-21.97,;33.53,-21.49,;34.68,-22.52,;34.35,-24.03,;32.89,-24.5,;31.75,-23.47,;29.14,-22.92,;27.68,-23.4,;30.28,-23.95,)|
Show InChI InChI=1S/C63H83N17O14/c1-34(2)24-45(58(90)74-43(18-11-23-70-63(68)69)57(89)75-44(54(67)86)26-35-12-5-3-6-13-35)73-53(85)32-72-56(88)46(27-36-14-7-4-8-15-36)77-62(94)50(33-81)80-61(93)49(30-52(66)84)79-59(91)47(28-38-31-71-42-17-10-9-16-40(38)42)78-60(92)48(29-51(65)83)76-55(87)41(64)25-37-19-21-39(82)22-20-37/h3-10,12-17,19-22,31,34,41,43-50,71,81-82H,11,18,23-30,32-33,64H2,1-2H3,(H2,65,83)(H2,66,84)(H2,67,86)(H,72,88)(H,73,85)(H,74,90)(H,75,89)(H,76,87)(H,77,94)(H,78,92)(H,79,91)(H,80,93)(H4,68,69,70)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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n/an/an/an/a 17.3n/an/an/an/a



University of Minnesota Health Science Center

Curated by ChEMBL


Assay Description
Activity at metastin receptor expressed in HEK293 cells by measuring calcium release


J Med Chem 50: 462-71 (2007)


Article DOI: 10.1021/jm0609824
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM26349
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyp...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:83.86,72.75,12.20,29.34,37.50,51.58,59.62,wD:4.4,23.26,(23.93,-21.81,;22.46,-22.29,;22.15,-23.79,;21.33,-21.26,;21.65,-19.76,;20.51,-18.74,;19.04,-19.2,;18.73,-20.72,;17.9,-18.17,;16.44,-18.65,;15.29,-17.62,;15.61,-16.12,;13.83,-18.1,;12.69,-17.06,;13.01,-15.57,;11.86,-14.54,;12.18,-13.03,;13.65,-12.55,;14.79,-13.59,;14.47,-15.08,;13.51,-19.6,;12.05,-20.08,;10.9,-19.05,;11.73,-21.57,;12.87,-22.61,;14.34,-22.12,;10.27,-22.05,;9.94,-23.55,;11.09,-24.58,;8.49,-24.03,;7.34,-23,;7.67,-21.49,;6.52,-20.46,;9.12,-21.02,;8.16,-25.53,;6.7,-26.01,;5.56,-24.98,;6.38,-27.51,;4.92,-27.99,;4.6,-29.49,;5.63,-30.63,;4.86,-31.97,;3.35,-31.65,;2.11,-32.56,;.71,-31.92,;.55,-30.4,;1.79,-29.49,;3.2,-30.12,;7.53,-28.54,;8.98,-28.07,;9.31,-26.56,;10.13,-29.1,;9.81,-30.6,;8.35,-31.08,;8.02,-32.58,;7.2,-30.05,;11.59,-28.62,;12.74,-29.65,;12.42,-31.16,;14.21,-29.18,;14.52,-27.67,;15.34,-30.2,;16.8,-29.73,;17.12,-28.22,;18.58,-27.75,;19.72,-28.77,;21.19,-28.3,;19.41,-30.28,;17.94,-30.75,;23.11,-19.28,;23.42,-17.77,;24.24,-20.31,;25.71,-19.83,;26.03,-18.32,;27.49,-17.85,;27.81,-16.34,;29.28,-15.87,;29.59,-14.36,;28.45,-13.34,;31.06,-13.9,;26.85,-20.86,;26.53,-22.37,;28.32,-20.39,;29.46,-21.42,;30.93,-20.94,;32.07,-21.97,;33.53,-21.49,;34.68,-22.52,;34.35,-24.03,;32.89,-24.5,;31.75,-23.47,;29.14,-22.92,;27.68,-23.4,;30.28,-23.95,)|
Show InChI InChI=1S/C63H83N17O14/c1-34(2)24-45(58(90)74-43(18-11-23-70-63(68)69)57(89)75-44(54(67)86)26-35-12-5-3-6-13-35)73-53(85)32-72-56(88)46(27-36-14-7-4-8-15-36)77-62(94)50(33-81)80-61(93)49(30-52(66)84)79-59(91)47(28-38-31-71-42-17-10-9-16-40(38)42)78-60(92)48(29-51(65)83)76-55(87)41(64)25-37-19-21-39(82)22-20-37/h3-10,12-17,19-22,31,34,41,43-50,71,81-82H,11,18,23-30,32-33,64H2,1-2H3,(H2,65,83)(H2,66,84)(H2,67,86)(H,72,88)(H,73,85)(H,74,90)(H,75,89)(H,76,87)(H,77,94)(H,78,92)(H,79,91)(H,80,93)(H4,68,69,70)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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n/an/an/an/a 0.0650n/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay


Bioorg Med Chem Lett 22: 6328-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.087
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM26349
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyp...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |wU:83.86,72.75,12.20,29.34,37.50,51.58,59.62,wD:4.4,23.26,(23.93,-21.81,;22.46,-22.29,;22.15,-23.79,;21.33,-21.26,;21.65,-19.76,;20.51,-18.74,;19.04,-19.2,;18.73,-20.72,;17.9,-18.17,;16.44,-18.65,;15.29,-17.62,;15.61,-16.12,;13.83,-18.1,;12.69,-17.06,;13.01,-15.57,;11.86,-14.54,;12.18,-13.03,;13.65,-12.55,;14.79,-13.59,;14.47,-15.08,;13.51,-19.6,;12.05,-20.08,;10.9,-19.05,;11.73,-21.57,;12.87,-22.61,;14.34,-22.12,;10.27,-22.05,;9.94,-23.55,;11.09,-24.58,;8.49,-24.03,;7.34,-23,;7.67,-21.49,;6.52,-20.46,;9.12,-21.02,;8.16,-25.53,;6.7,-26.01,;5.56,-24.98,;6.38,-27.51,;4.92,-27.99,;4.6,-29.49,;5.63,-30.63,;4.86,-31.97,;3.35,-31.65,;2.11,-32.56,;.71,-31.92,;.55,-30.4,;1.79,-29.49,;3.2,-30.12,;7.53,-28.54,;8.98,-28.07,;9.31,-26.56,;10.13,-29.1,;9.81,-30.6,;8.35,-31.08,;8.02,-32.58,;7.2,-30.05,;11.59,-28.62,;12.74,-29.65,;12.42,-31.16,;14.21,-29.18,;14.52,-27.67,;15.34,-30.2,;16.8,-29.73,;17.12,-28.22,;18.58,-27.75,;19.72,-28.77,;21.19,-28.3,;19.41,-30.28,;17.94,-30.75,;23.11,-19.28,;23.42,-17.77,;24.24,-20.31,;25.71,-19.83,;26.03,-18.32,;27.49,-17.85,;27.81,-16.34,;29.28,-15.87,;29.59,-14.36,;28.45,-13.34,;31.06,-13.9,;26.85,-20.86,;26.53,-22.37,;28.32,-20.39,;29.46,-21.42,;30.93,-20.94,;32.07,-21.97,;33.53,-21.49,;34.68,-22.52,;34.35,-24.03,;32.89,-24.5,;31.75,-23.47,;29.14,-22.92,;27.68,-23.4,;30.28,-23.95,)|
Show InChI InChI=1S/C63H83N17O14/c1-34(2)24-45(58(90)74-43(18-11-23-70-63(68)69)57(89)75-44(54(67)86)26-35-12-5-3-6-13-35)73-53(85)32-72-56(88)46(27-36-14-7-4-8-15-36)77-62(94)50(33-81)80-61(93)49(30-52(66)84)79-59(91)47(28-38-31-71-42-17-10-9-16-40(38)42)78-60(92)48(29-51(65)83)76-55(87)41(64)25-37-19-21-39(82)22-20-37/h3-10,12-17,19-22,31,34,41,43-50,71,81-82H,11,18,23-30,32-33,64H2,1-2H3,(H2,65,83)(H2,66,84)(H2,67,86)(H,72,88)(H,73,85)(H,74,90)(H,75,89)(H,76,87)(H,77,94)(H,78,92)(H,79,91)(H,80,93)(H4,68,69,70)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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n/an/an/an/a 0.0490n/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human KISS1R assessed as induction of intracellular calcium mobilization by fluorometric analysis


Bioorg Med Chem Lett 22: 6391-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.069
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Ligand-Target Pair