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Compile Data Set for Download or QSAR

Found 138 hits with Last Name = 'ishibashi' and Initial = 'y'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442965
PNG
(CHEMBL3086282)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C61H79N15O12/c1-35(2)27-46(55(83)68-44(19-12-26-67-60(65)66-3)54(82)69-45(52(64)80)30-36-13-6-4-7-14-36)74-61(88)76-75-59(87)48(31-37-15-8-5-9-16-37)71-58(86)50(34-77)73-57(85)49(33-51(63)79)72-56(84)47(32-39-20-23-40-17-10-11-18-41(40)28-39)70-53(81)43(62)29-38-21-24-42(78)25-22-38/h4-11,13-18,20-25,28,35,43-50,77-78H,12,19,26-27,29-34,62H2,1-3H3,(H2,63,79)(H2,64,80)(H,68,83)(H,69,82)(H,70,81)(H,71,86)(H,72,84)(H,73,85)(H,75,87)(H3,65,66,67)(H2,74,76,88)/t43-,44+,45+,46+,47+,48+,49+,50+/m1/s1
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0.0320n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442966
PNG
(CHEMBL3087927)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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](Cc1cnc[nH]1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C65H85N19O13/c1-36(2)25-48(58(91)75-46(19-12-24-72-64(69)70-3)57(90)76-47(55(68)88)27-37-13-6-4-7-14-37)82-65(97)84-83-63(96)49(28-38-15-8-5-9-16-38)78-62(95)53(34-85)81-61(94)52(31-54(67)87)80-59(92)50(29-40-32-73-45-18-11-10-17-43(40)45)79-60(93)51(30-41-33-71-35-74-41)77-56(89)44(66)26-39-20-22-42(86)23-21-39/h4-11,13-18,20-23,32-33,35-36,44,46-53,73,85-86H,12,19,24-31,34,66H2,1-3H3,(H2,67,87)(H2,68,88)(H,71,74)(H,75,91)(H,76,90)(H,77,89)(H,78,95)(H,79,93)(H,80,92)(H,81,94)(H,83,96)(H3,69,70,72)(H2,82,84,97)/t44-,46+,47+,48+,49+,50+,51-,52+,53+/m1/s1
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0.0330n/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
BindingDB Entry DOI: 10.7270/Q25M675S
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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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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442968
PNG
(CHEMBL3087793)
Show SMILES CC(C)C[C@H](NC(=O)NNC(=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 |r,wU:59.62,37.50,23.26,72.75,wD:51.58,29.34,12.20,4.4,83.86,(40.93,-34.78,;40.93,-33.25,;42.27,-32.48,;39.59,-32.48,;39.59,-30.94,;38.26,-30.17,;36.93,-30.95,;36.93,-32.48,;35.6,-30.18,;34.27,-30.95,;32.94,-30.18,;32.94,-28.64,;31.6,-30.95,;31.6,-32.49,;32.94,-33.25,;34.27,-32.49,;35.6,-33.25,;35.61,-34.79,;34.27,-35.56,;32.94,-34.8,;30.27,-30.18,;28.93,-30.95,;28.93,-32.49,;27.6,-30.19,;27.6,-28.64,;28.93,-27.88,;26.27,-30.96,;24.94,-30.19,;24.94,-28.65,;23.6,-30.96,;23.6,-32.5,;24.94,-33.27,;26.27,-32.5,;24.94,-34.8,;22.28,-30.2,;20.94,-30.96,;20.94,-32.5,;19.61,-30.19,;19.61,-28.66,;20.94,-27.88,;22.34,-28.51,;23.37,-27.36,;22.6,-26.03,;23.08,-24.56,;22.04,-23.42,;20.53,-23.75,;20.06,-25.21,;21.09,-26.35,;18.27,-30.97,;16.94,-30.2,;16.94,-28.66,;15.6,-30.97,;15.6,-32.51,;16.94,-33.28,;18.27,-32.51,;16.94,-34.81,;14.28,-30.2,;12.94,-30.97,;12.94,-32.51,;11.61,-30.2,;10.27,-30.97,;11.61,-28.67,;12.94,-27.9,;14.27,-28.66,;15.61,-27.89,;15.6,-26.35,;16.93,-25.58,;14.27,-25.58,;12.93,-26.35,;40.93,-30.17,;40.93,-28.63,;42.27,-30.94,;43.6,-30.16,;43.6,-28.62,;44.93,-27.85,;44.93,-26.32,;46.26,-25.54,;46.26,-24.01,;44.92,-23.23,;47.59,-23.24,;44.93,-30.93,;44.93,-32.47,;46.26,-30.16,;47.59,-30.93,;47.59,-32.47,;48.93,-33.24,;50.26,-32.46,;51.6,-33.23,;51.6,-34.77,;50.27,-35.54,;48.94,-34.77,;48.93,-30.16,;50.26,-30.93,;48.93,-28.62,)|
Show InChI InChI=1S/C62H82N18O14/c1-33(2)24-44(55(88)71-42(18-11-23-69-61(67)68)54(87)72-43(52(66)85)26-34-12-5-3-6-13-34)78-62(94)80-79-60(93)45(27-35-14-7-4-8-15-35)74-59(92)49(32-81)77-58(91)48(30-51(65)84)76-56(89)46(28-37-31-70-41-17-10-9-16-39(37)41)75-57(90)47(29-50(64)83)73-53(86)40(63)25-36-19-21-38(82)22-20-36/h3-10,12-17,19-22,31,33,40,42-49,70,81-82H,11,18,23-30,32,63H2,1-2H3,(H2,64,83)(H2,65,84)(H2,66,85)(H,71,88)(H,72,87)(H,73,86)(H,74,92)(H,75,90)(H,76,89)(H,77,91)(H,79,93)(H4,67,68,69)(H2,78,80,94)/t40-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442967
PNG
(CHEMBL3087925)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C63H84N18O14/c1-34(2)25-45(56(89)72-43(19-12-24-70-62(68)69-3)55(88)73-44(53(67)86)27-35-13-6-4-7-14-35)79-63(95)81-80-61(94)46(28-36-15-8-5-9-16-36)75-60(93)50(33-82)78-59(92)49(31-52(66)85)77-57(90)47(29-38-32-71-42-18-11-10-17-40(38)42)76-58(91)48(30-51(65)84)74-54(87)41(64)26-37-20-22-39(83)23-21-37/h4-11,13-18,20-23,32,34,41,43-50,71,82-83H,12,19,24-31,33,64H2,1-3H3,(H2,65,84)(H2,66,85)(H2,67,86)(H,72,89)(H,73,88)(H,74,87)(H,75,93)(H,76,91)(H,77,90)(H,78,92)(H,80,94)(H3,68,69,70)(H2,79,81,95)/t41-,43+,44+,45+,46+,47+,48-,49+,50+/m1/s1
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0.0420n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442966
PNG
(CHEMBL3087927)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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](Cc1cnc[nH]1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C65H85N19O13/c1-36(2)25-48(58(91)75-46(19-12-24-72-64(69)70-3)57(90)76-47(55(68)88)27-37-13-6-4-7-14-37)82-65(97)84-83-63(96)49(28-38-15-8-5-9-16-38)78-62(95)53(34-85)81-61(94)52(31-54(67)87)80-59(92)50(29-40-32-73-45-18-11-10-17-43(40)45)79-60(93)51(30-41-33-71-35-74-41)77-56(89)44(66)26-39-20-22-42(86)23-21-39/h4-11,13-18,20-23,32-33,35-36,44,46-53,73,85-86H,12,19,24-31,34,66H2,1-3H3,(H2,67,87)(H2,68,88)(H,71,74)(H,75,91)(H,76,90)(H,77,89)(H,78,95)(H,79,93)(H,80,92)(H,81,94)(H,83,96)(H3,69,70,72)(H2,82,84,97)/t44-,46+,47+,48+,49+,50+,51-,52+,53+/m1/s1
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0.0430n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442964
PNG
(CHEMBL3085809)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C59H78N16O12/c1-33(2)25-44(53(82)67-42(19-12-24-65-58(63)64-3)52(81)68-43(50(62)79)27-34-13-6-4-7-14-34)73-59(87)75-74-57(86)45(28-35-15-8-5-9-16-35)70-56(85)48(32-76)72-55(84)47(30-49(61)78)71-54(83)46(29-37-31-66-41-18-11-10-17-39(37)41)69-51(80)40(60)26-36-20-22-38(77)23-21-36/h4-11,13-18,20-23,31,33,40,42-48,66,76-77H,12,19,24-30,32,60H2,1-3H3,(H2,61,78)(H2,62,79)(H,67,82)(H,68,81)(H,69,80)(H,70,85)(H,71,83)(H,72,84)(H,74,86)(H3,63,64,65)(H2,73,75,87)/t40-,42+,43+,44+,45+,46+,47+,48+/m1/s1
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0.0440n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442968
PNG
(CHEMBL3087793)
Show SMILES CC(C)C[C@H](NC(=O)NNC(=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 |r,wU:59.62,37.50,23.26,72.75,wD:51.58,29.34,12.20,4.4,83.86,(40.93,-34.78,;40.93,-33.25,;42.27,-32.48,;39.59,-32.48,;39.59,-30.94,;38.26,-30.17,;36.93,-30.95,;36.93,-32.48,;35.6,-30.18,;34.27,-30.95,;32.94,-30.18,;32.94,-28.64,;31.6,-30.95,;31.6,-32.49,;32.94,-33.25,;34.27,-32.49,;35.6,-33.25,;35.61,-34.79,;34.27,-35.56,;32.94,-34.8,;30.27,-30.18,;28.93,-30.95,;28.93,-32.49,;27.6,-30.19,;27.6,-28.64,;28.93,-27.88,;26.27,-30.96,;24.94,-30.19,;24.94,-28.65,;23.6,-30.96,;23.6,-32.5,;24.94,-33.27,;26.27,-32.5,;24.94,-34.8,;22.28,-30.2,;20.94,-30.96,;20.94,-32.5,;19.61,-30.19,;19.61,-28.66,;20.94,-27.88,;22.34,-28.51,;23.37,-27.36,;22.6,-26.03,;23.08,-24.56,;22.04,-23.42,;20.53,-23.75,;20.06,-25.21,;21.09,-26.35,;18.27,-30.97,;16.94,-30.2,;16.94,-28.66,;15.6,-30.97,;15.6,-32.51,;16.94,-33.28,;18.27,-32.51,;16.94,-34.81,;14.28,-30.2,;12.94,-30.97,;12.94,-32.51,;11.61,-30.2,;10.27,-30.97,;11.61,-28.67,;12.94,-27.9,;14.27,-28.66,;15.61,-27.89,;15.6,-26.35,;16.93,-25.58,;14.27,-25.58,;12.93,-26.35,;40.93,-30.17,;40.93,-28.63,;42.27,-30.94,;43.6,-30.16,;43.6,-28.62,;44.93,-27.85,;44.93,-26.32,;46.26,-25.54,;46.26,-24.01,;44.92,-23.23,;47.59,-23.24,;44.93,-30.93,;44.93,-32.47,;46.26,-30.16,;47.59,-30.93,;47.59,-32.47,;48.93,-33.24,;50.26,-32.46,;51.6,-33.23,;51.6,-34.77,;50.27,-35.54,;48.94,-34.77,;48.93,-30.16,;50.26,-30.93,;48.93,-28.62,)|
Show InChI InChI=1S/C62H82N18O14/c1-33(2)24-44(55(88)71-42(18-11-23-69-61(67)68)54(87)72-43(52(66)85)26-34-12-5-3-6-13-34)78-62(94)80-79-60(93)45(27-35-14-7-4-8-15-35)74-59(92)49(32-81)77-58(91)48(30-51(65)84)76-56(89)46(28-37-31-70-41-17-10-9-16-39(37)41)75-57(90)47(29-50(64)83)73-53(86)40(63)25-36-19-21-38(82)22-20-36/h3-10,12-17,19-22,31,33,40,42-49,70,81-82H,11,18,23-30,32,63H2,1-2H3,(H2,64,83)(H2,65,84)(H2,66,85)(H,71,88)(H,72,87)(H,73,86)(H,74,92)(H,75,90)(H,76,89)(H,77,91)(H,79,93)(H4,67,68,69)(H2,78,80,94)/t40-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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0.0450n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50392401
PNG
(CHEMBL2151642)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)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](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C64H85N17O14/c1-35(2)25-46(59(91)75-44(19-12-24-71-64(69)70-3)58(90)76-45(55(68)87)27-36-13-6-4-7-14-36)74-54(86)33-73-57(89)47(28-37-15-8-5-9-16-37)78-63(95)51(34-82)81-62(94)50(31-53(67)85)80-60(92)48(29-39-32-72-43-18-11-10-17-41(39)43)79-61(93)49(30-52(66)84)77-56(88)42(65)26-38-20-22-40(83)23-21-38/h4-11,13-18,20-23,32,35,42,44-51,72,82-83H,12,19,24-31,33-34,65H2,1-3H3,(H2,66,84)(H2,67,85)(H2,68,87)(H,73,89)(H,74,86)(H,75,91)(H,76,90)(H,77,88)(H,78,95)(H,79,93)(H,80,92)(H,81,94)(H3,69,70,71)/t42-,44+,45+,46+,47+,48+,49+,50+,51+/m1/s1
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0.0460n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50392405
PNG
(CHEMBL2151646)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C63H84N18O14/c1-34(2)25-45(56(89)72-43(19-12-24-70-62(68)69-3)55(88)73-44(53(67)86)27-35-13-6-4-7-14-35)79-63(95)81-80-61(94)46(28-36-15-8-5-9-16-36)75-60(93)50(33-82)78-59(92)49(31-52(66)85)77-57(90)47(29-38-32-71-42-18-11-10-17-40(38)42)76-58(91)48(30-51(65)84)74-54(87)41(64)26-37-20-22-39(83)23-21-37/h4-11,13-18,20-23,32,34,41,43-50,71,82-83H,12,19,24-31,33,64H2,1-3H3,(H2,65,84)(H2,66,85)(H2,67,86)(H,72,89)(H,73,88)(H,74,87)(H,75,93)(H,76,91)(H,77,90)(H,78,92)(H,80,94)(H3,68,69,70)(H2,79,81,95)/t41-,43+,44+,45+,46+,47+,48+,49+,50+/m1/s1
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0.0510n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442965
PNG
(CHEMBL3086282)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C61H79N15O12/c1-35(2)27-46(55(83)68-44(19-12-26-67-60(65)66-3)54(82)69-45(52(64)80)30-36-13-6-4-7-14-36)74-61(88)76-75-59(87)48(31-37-15-8-5-9-16-37)71-58(86)50(34-77)73-57(85)49(33-51(63)79)72-56(84)47(32-39-20-23-40-17-10-11-18-41(40)28-39)70-53(81)43(62)29-38-21-24-42(78)25-22-38/h4-11,13-18,20-25,28,35,43-50,77-78H,12,19,26-27,29-34,62H2,1-3H3,(H2,63,79)(H2,64,80)(H,68,83)(H,69,82)(H,70,81)(H,71,86)(H,72,84)(H,73,85)(H,75,87)(H3,65,66,67)(H2,74,76,88)/t43-,44+,45+,46+,47+,48+,49+,50+/m1/s1
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0.0510n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442963
PNG
(CHEMBL3085804)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C63H84N18O14/c1-34(2)25-45(56(89)72-43(19-12-24-70-62(68)69-3)55(88)73-44(53(67)86)27-35-13-6-4-7-14-35)79-63(95)81-80-61(94)46(28-36-15-8-5-9-16-36)75-60(93)50(33-82)78-59(92)49(31-52(66)85)77-57(90)47(29-38-32-71-42-18-11-10-17-40(38)42)76-58(91)48(30-51(65)84)74-54(87)41(64)26-37-20-22-39(83)23-21-37/h4-11,13-18,20-23,32,34,41,43-50,71,82-83H,12,19,24-31,33,64H2,1-3H3,(H2,65,84)(H2,66,85)(H2,67,86)(H,72,89)(H,73,88)(H,74,87)(H,75,93)(H,76,91)(H,77,90)(H,78,92)(H,80,94)(H3,68,69,70)(H2,79,81,95)/t41-,43+,44+,45+,46+,47-,48-,49+,50+/m1/s1
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0.0520n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442962
PNG
(CHEMBL3087929)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C61H89N17O14/c1-34(2)26-43(54(86)69-41(20-13-25-68-60(66)67-3)53(85)70-42(51(65)83)28-35-14-7-4-8-15-35)76-61(92)78-77-59(91)45(30-37-18-11-6-12-19-37)73-58(90)48(33-79)75-57(89)47(32-50(64)82)74-55(87)44(29-36-16-9-5-10-17-36)72-56(88)46(31-49(63)81)71-52(84)40(62)27-38-21-23-39(80)24-22-38/h4,6-8,11-12,14-15,18-19,21-24,34,36,40-48,79-80H,5,9-10,13,16-17,20,25-33,62H2,1-3H3,(H2,63,81)(H2,64,82)(H2,65,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,66,67,68)(H2,76,78,92)/t40-,41+,42+,43+,44+,45+,46-,47+,48+/m1/s1
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0.0550n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
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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0.0570n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442964
PNG
(CHEMBL3085809)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C59H78N16O12/c1-33(2)25-44(53(82)67-42(19-12-24-65-58(63)64-3)52(81)68-43(50(62)79)27-34-13-6-4-7-14-34)73-59(87)75-74-57(86)45(28-35-15-8-5-9-16-35)70-56(85)48(32-76)72-55(84)47(30-49(61)78)71-54(83)46(29-37-31-66-41-18-11-10-17-39(37)41)69-51(80)40(60)26-36-20-22-38(77)23-21-36/h4-11,13-18,20-23,31,33,40,42-48,66,76-77H,12,19,24-30,32,60H2,1-3H3,(H2,61,78)(H2,62,79)(H,67,82)(H,68,81)(H,69,80)(H,70,85)(H,71,83)(H,72,84)(H,74,86)(H3,63,64,65)(H2,73,75,87)/t40-,42+,43+,44+,45+,46+,47+,48+/m1/s1
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0.0590n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442967
PNG
(CHEMBL3087925)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C63H84N18O14/c1-34(2)25-45(56(89)72-43(19-12-24-70-62(68)69-3)55(88)73-44(53(67)86)27-35-13-6-4-7-14-35)79-63(95)81-80-61(94)46(28-36-15-8-5-9-16-36)75-60(93)50(33-82)78-59(92)49(31-52(66)85)77-57(90)47(29-38-32-71-42-18-11-10-17-40(38)42)76-58(91)48(30-51(65)84)74-54(87)41(64)26-37-20-22-39(83)23-21-37/h4-11,13-18,20-23,32,34,41,43-50,71,82-83H,12,19,24-31,33,64H2,1-3H3,(H2,65,84)(H2,66,85)(H2,67,86)(H,72,89)(H,73,88)(H,74,87)(H,75,93)(H,76,91)(H,77,90)(H,78,92)(H,80,94)(H3,68,69,70)(H2,79,81,95)/t41-,43+,44+,45+,46+,47+,48-,49+,50+/m1/s1
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0.0620n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442982
PNG
(CHEMBL3086283)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C59H78N16O12/c1-33(2)25-44(53(82)67-42(19-12-24-65-58(63)64-3)52(81)68-43(50(62)79)27-34-13-6-4-7-14-34)73-59(87)75-74-57(86)45(28-35-15-8-5-9-16-35)70-56(85)48(32-76)72-55(84)47(30-49(61)78)71-54(83)46(29-37-31-66-41-18-11-10-17-39(37)41)69-51(80)40(60)26-36-20-22-38(77)23-21-36/h4-11,13-18,20-23,31,33,40,42-48,66,76-77H,12,19,24-30,32,60H2,1-3H3,(H2,61,78)(H2,62,79)(H,67,82)(H,68,81)(H,69,80)(H,70,85)(H,71,83)(H,72,84)(H,74,86)(H3,63,64,65)(H2,73,75,87)/t40-,42+,43+,44+,45+,46-,47+,48+/m1/s1
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0.0650n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50392405
PNG
(CHEMBL2151646)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C63H84N18O14/c1-34(2)25-45(56(89)72-43(19-12-24-70-62(68)69-3)55(88)73-44(53(67)86)27-35-13-6-4-7-14-35)79-63(95)81-80-61(94)46(28-36-15-8-5-9-16-36)75-60(93)50(33-82)78-59(92)49(31-52(66)85)77-57(90)47(29-38-32-71-42-18-11-10-17-40(38)42)76-58(91)48(30-51(65)84)74-54(87)41(64)26-37-20-22-39(83)23-21-37/h4-11,13-18,20-23,32,34,41,43-50,71,82-83H,12,19,24-31,33,64H2,1-3H3,(H2,65,84)(H2,66,85)(H2,67,86)(H,72,89)(H,73,88)(H,74,87)(H,75,93)(H,76,91)(H,77,90)(H,78,92)(H,80,94)(H3,68,69,70)(H2,79,81,95)/t41-,43+,44+,45+,46+,47+,48+,49+,50+/m1/s1
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0.0680n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442963
PNG
(CHEMBL3085804)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C63H84N18O14/c1-34(2)25-45(56(89)72-43(19-12-24-70-62(68)69-3)55(88)73-44(53(67)86)27-35-13-6-4-7-14-35)79-63(95)81-80-61(94)46(28-36-15-8-5-9-16-36)75-60(93)50(33-82)78-59(92)49(31-52(66)85)77-57(90)47(29-38-32-71-42-18-11-10-17-40(38)42)76-58(91)48(30-51(65)84)74-54(87)41(64)26-37-20-22-39(83)23-21-37/h4-11,13-18,20-23,32,34,41,43-50,71,82-83H,12,19,24-31,33,64H2,1-3H3,(H2,65,84)(H2,66,85)(H2,67,86)(H,72,89)(H,73,88)(H,74,87)(H,75,93)(H,76,91)(H,77,90)(H,78,92)(H,80,94)(H3,68,69,70)(H2,79,81,95)/t41-,43+,44+,45+,46+,47-,48-,49+,50+/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442962
PNG
(CHEMBL3087929)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C61H89N17O14/c1-34(2)26-43(54(86)69-41(20-13-25-68-60(66)67-3)53(85)70-42(51(65)83)28-35-14-7-4-8-15-35)76-61(92)78-77-59(91)45(30-37-18-11-6-12-19-37)73-58(90)48(33-79)75-57(89)47(32-50(64)82)74-55(87)44(29-36-16-9-5-10-17-36)72-56(88)46(31-49(63)81)71-52(84)40(62)27-38-21-23-39(80)24-22-38/h4,6-8,11-12,14-15,18-19,21-24,34,36,40-48,79-80H,5,9-10,13,16-17,20,25-33,62H2,1-3H3,(H2,63,81)(H2,64,82)(H2,65,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,66,67,68)(H2,76,78,92)/t40-,41+,42+,43+,44+,45+,46-,47+,48+/m1/s1
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0.0760n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50392413
PNG
(CHEMBL2151654)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C63H84N18O14/c1-34(2)25-45(56(89)72-43(19-12-24-70-62(68)69-3)55(88)73-44(53(67)86)27-35-13-6-4-7-14-35)79-63(95)81-80-61(94)46(28-36-15-8-5-9-16-36)75-60(93)50(33-82)78-59(92)49(31-52(66)85)77-57(90)47(29-38-32-71-42-18-11-10-17-40(38)42)76-58(91)48(30-51(65)84)74-54(87)41(64)26-37-20-22-39(83)23-21-37/h4-11,13-18,20-23,32,34,41,43-50,71,82-83H,12,19,24-31,33,64H2,1-3H3,(H2,65,84)(H2,66,85)(H2,67,86)(H,72,89)(H,73,88)(H,74,87)(H,75,93)(H,76,91)(H,77,90)(H,78,92)(H,80,94)(H3,68,69,70)(H2,79,81,95)/t41-,43+,44+,45+,46+,47-,48+,49+,50+/m1/s1
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0.0780n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442981
PNG
(CHEMBL3087926)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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](CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C62H83N17O14/c1-34(2)25-45(55(87)70-43(19-12-24-68-61(66)67-3)54(86)71-44(52(65)84)27-35-13-6-4-7-14-35)77-62(93)79-78-60(92)46(28-36-15-8-5-9-16-36)72-59(91)50(33-81)76-57(89)48(30-51(64)83)74-56(88)47(29-38-31-69-42-18-11-10-17-40(38)42)73-58(90)49(32-80)75-53(85)41(63)26-37-20-22-39(82)23-21-37/h4-11,13-18,20-23,31,34,41,43-50,69,80-82H,12,19,24-30,32-33,63H2,1-3H3,(H2,64,83)(H2,65,84)(H,70,87)(H,71,86)(H,72,91)(H,73,90)(H,74,88)(H,75,85)(H,76,89)(H,78,92)(H3,66,67,68)(H2,77,79,93)/t41-,43+,44+,45+,46+,47+,48+,49-,50+/m1/s1
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0.0860n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442980
PNG
(CHEMBL3086281)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C57H77N15O12/c1-33(2)26-42(51(79)64-40(20-13-25-63-56(61)62-3)50(78)65-41(48(60)76)28-34-14-7-4-8-15-34)70-57(84)72-71-55(83)44(30-36-18-11-6-12-19-36)67-54(82)46(32-73)69-53(81)45(31-47(59)75)68-52(80)43(29-35-16-9-5-10-17-35)66-49(77)39(58)27-37-21-23-38(74)24-22-37/h4-12,14-19,21-24,33,39-46,73-74H,13,20,25-32,58H2,1-3H3,(H2,59,75)(H2,60,76)(H,64,79)(H,65,78)(H,66,77)(H,67,82)(H,68,80)(H,69,81)(H,71,83)(H3,61,62,63)(H2,70,72,84)/t39-,40+,41+,42+,43+,44+,45+,46+/m1/s1
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0.0860n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442961
PNG
(CHEMBL3086284)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C56H76N16O12/c1-32(2)25-41(50(79)64-39(15-10-22-63-55(60)61-3)49(78)65-40(47(59)76)27-33-11-6-4-7-12-33)70-56(84)72-71-54(83)43(28-34-13-8-5-9-14-34)67-53(82)45(31-73)69-52(81)44(30-46(58)75)68-51(80)42(29-36-20-23-62-24-21-36)66-48(77)38(57)26-35-16-18-37(74)19-17-35/h4-9,11-14,16-21,23-24,32,38-45,73-74H,10,15,22,25-31,57H2,1-3H3,(H2,58,75)(H2,59,76)(H,64,79)(H,65,78)(H,66,77)(H,67,82)(H,68,80)(H,69,81)(H,71,83)(H3,60,61,63)(H2,70,72,84)/t38-,39+,40+,41+,42-,43+,44+,45+/m1/s1
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0.0890n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50392413
PNG
(CHEMBL2151654)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C63H84N18O14/c1-34(2)25-45(56(89)72-43(19-12-24-70-62(68)69-3)55(88)73-44(53(67)86)27-35-13-6-4-7-14-35)79-63(95)81-80-61(94)46(28-36-15-8-5-9-16-36)75-60(93)50(33-82)78-59(92)49(31-52(66)85)77-57(90)47(29-38-32-71-42-18-11-10-17-40(38)42)76-58(91)48(30-51(65)84)74-54(87)41(64)26-37-20-22-39(83)23-21-37/h4-11,13-18,20-23,32,34,41,43-50,71,82-83H,12,19,24-31,33,64H2,1-3H3,(H2,65,84)(H2,66,85)(H2,67,86)(H,72,89)(H,73,88)(H,74,87)(H,75,93)(H,76,91)(H,77,90)(H,78,92)(H,80,94)(H3,68,69,70)(H2,79,81,95)/t41-,43+,44+,45+,46+,47-,48+,49+,50+/m1/s1
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0.0920n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442981
PNG
(CHEMBL3087926)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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](CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C62H83N17O14/c1-34(2)25-45(55(87)70-43(19-12-24-68-61(66)67-3)54(86)71-44(52(65)84)27-35-13-6-4-7-14-35)77-62(93)79-78-60(92)46(28-36-15-8-5-9-16-36)72-59(91)50(33-81)76-57(89)48(30-51(64)83)74-56(88)47(29-38-31-69-42-18-11-10-17-40(38)42)73-58(90)49(32-80)75-53(85)41(63)26-37-20-22-39(82)23-21-37/h4-11,13-18,20-23,31,34,41,43-50,69,80-82H,12,19,24-30,32-33,63H2,1-3H3,(H2,64,83)(H2,65,84)(H,70,87)(H,71,86)(H,72,91)(H,73,90)(H,74,88)(H,75,85)(H,76,89)(H,78,92)(H3,66,67,68)(H2,77,79,93)/t41-,43+,44+,45+,46+,47+,48+,49-,50+/m1/s1
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0.0930n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442960
PNG
(CHEMBL3087931)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C60H82N18O14/c1-33(2)25-42(53(86)69-40(15-10-22-68-59(65)66-3)52(85)70-41(50(64)83)27-34-11-6-4-7-12-34)76-60(92)78-77-58(91)44(28-35-13-8-5-9-14-35)73-57(90)47(32-79)75-56(89)46(31-49(63)82)74-54(87)43(29-37-20-23-67-24-21-37)72-55(88)45(30-48(62)81)71-51(84)39(61)26-36-16-18-38(80)19-17-36/h4-9,11-14,16-21,23-24,33,39-47,79-80H,10,15,22,25-32,61H2,1-3H3,(H2,62,81)(H2,63,82)(H2,64,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,65,66,68)(H2,76,78,92)/t39-,40+,41+,42+,43+,44+,45-,46+,47+/m1/s1
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0.0950n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442961
PNG
(CHEMBL3086284)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C56H76N16O12/c1-32(2)25-41(50(79)64-39(15-10-22-63-55(60)61-3)49(78)65-40(47(59)76)27-33-11-6-4-7-12-33)70-56(84)72-71-54(83)43(28-34-13-8-5-9-14-34)67-53(82)45(31-73)69-52(81)44(30-46(58)75)68-51(80)42(29-36-20-23-62-24-21-36)66-48(77)38(57)26-35-16-18-37(74)19-17-35/h4-9,11-14,16-21,23-24,32,38-45,73-74H,10,15,22,25-31,57H2,1-3H3,(H2,58,75)(H2,59,76)(H,64,79)(H,65,78)(H,66,77)(H,67,82)(H,68,80)(H,69,81)(H,71,83)(H3,60,61,63)(H2,70,72,84)/t38-,39+,40+,41+,42-,43+,44+,45+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50392401
PNG
(CHEMBL2151642)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)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](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C64H85N17O14/c1-35(2)25-46(59(91)75-44(19-12-24-71-64(69)70-3)58(90)76-45(55(68)87)27-36-13-6-4-7-14-36)74-54(86)33-73-57(89)47(28-37-15-8-5-9-16-37)78-63(95)51(34-82)81-62(94)50(31-53(67)85)80-60(92)48(29-39-32-72-43-18-11-10-17-41(39)43)79-61(93)49(30-52(66)84)77-56(88)42(65)26-38-20-22-40(83)23-21-38/h4-11,13-18,20-23,32,35,42,44-51,72,82-83H,12,19,24-31,33-34,65H2,1-3H3,(H2,66,84)(H2,67,85)(H2,68,87)(H,73,89)(H,74,86)(H,75,91)(H,76,90)(H,77,88)(H,78,95)(H,79,93)(H,80,92)(H,81,94)(H3,69,70,71)/t42-,44+,45+,46+,47+,48+,49+,50+,51+/m1/s1
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0.110n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442960
PNG
(CHEMBL3087931)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C60H82N18O14/c1-33(2)25-42(53(86)69-40(15-10-22-68-59(65)66-3)52(85)70-41(50(64)83)27-34-11-6-4-7-12-34)76-60(92)78-77-58(91)44(28-35-13-8-5-9-14-35)73-57(90)47(32-79)75-56(89)46(31-49(63)82)74-54(87)43(29-37-20-23-67-24-21-37)72-55(88)45(30-48(62)81)71-51(84)39(61)26-36-16-18-38(80)19-17-36/h4-9,11-14,16-21,23-24,33,39-47,79-80H,10,15,22,25-32,61H2,1-3H3,(H2,62,81)(H2,63,82)(H2,64,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,65,66,68)(H2,76,78,92)/t39-,40+,41+,42+,43+,44+,45-,46+,47+/m1/s1
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0.110n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442982
PNG
(CHEMBL3086283)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C59H78N16O12/c1-33(2)25-44(53(82)67-42(19-12-24-65-58(63)64-3)52(81)68-43(50(62)79)27-34-13-6-4-7-14-34)73-59(87)75-74-57(86)45(28-35-15-8-5-9-16-35)70-56(85)48(32-76)72-55(84)47(30-49(61)78)71-54(83)46(29-37-31-66-41-18-11-10-17-39(37)41)69-51(80)40(60)26-36-20-22-38(77)23-21-36/h4-11,13-18,20-23,31,33,40,42-48,66,76-77H,12,19,24-30,32,60H2,1-3H3,(H2,61,78)(H2,62,79)(H,67,82)(H,68,81)(H,69,80)(H,70,85)(H,71,83)(H,72,84)(H,74,86)(H3,63,64,65)(H2,73,75,87)/t40-,42+,43+,44+,45+,46-,47+,48+/m1/s1
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0.110n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442979
PNG
(CHEMBL3086286)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C58H77N17O11/c1-33(2)24-43(52(81)67-41(21-13-23-65-57(62)63-3)51(80)68-42(49(61)78)26-34-14-6-4-7-15-34)73-58(86)75-74-56(85)44(27-35-16-8-5-9-17-35)70-55(84)47(32-76)72-54(83)46(29-48(60)77)71-53(82)45(28-37-31-66-40-20-11-10-19-38(37)40)69-50(79)39(59)25-36-18-12-22-64-30-36/h4-12,14-20,22,30-31,33,39,41-47,66,76H,13,21,23-29,32,59H2,1-3H3,(H2,60,77)(H2,61,78)(H,67,81)(H,68,80)(H,69,79)(H,70,84)(H,71,82)(H,72,83)(H,74,85)(H3,62,63,65)(H2,73,75,86)/t39-,41+,42+,43+,44+,45+,46+,47+/m1/s1
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0.110n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442976
PNG
(CHEMBL3086280)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)NC)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:62.63|
Show InChI InChI=1S/C54H79N15O12/c1-6-31(4)44(67-46(74)36(55)25-34-19-21-35(71)22-20-34)52(80)64-41(28-43(56)72)49(77)65-42(29-70)50(78)63-40(27-33-16-11-8-12-17-33)51(79)68-69-54(81)66-39(24-30(2)3)48(76)61-37(18-13-23-60-53(58)59-5)47(75)62-38(45(57)73)26-32-14-9-7-10-15-32/h7-12,14-17,19-22,30-31,36-42,44,70-71H,6,13,18,23-29,55H2,1-5H3,(H2,56,72)(H2,57,73)(H,61,76)(H,62,75)(H,63,78)(H,64,80)(H,65,77)(H,67,74)(H,68,79)(H3,58,59,60)(H2,66,69,81)/t31-,36+,37-,38-,39-,40-,41-,42-,44-/m0/s1
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0.120n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442977
PNG
(CHEMBL3085806)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C62H83N19O13/c1-34(2)24-44(55(88)72-42(21-13-23-70-61(67)68-3)54(87)73-43(52(66)85)26-35-14-6-4-7-15-35)79-62(94)81-80-60(93)45(27-36-16-8-5-9-17-36)75-59(92)49(33-82)78-58(91)48(30-51(65)84)77-56(89)46(28-38-32-71-41-20-11-10-19-39(38)41)76-57(90)47(29-50(64)83)74-53(86)40(63)25-37-18-12-22-69-31-37/h4-12,14-20,22,31-32,34,40,42-49,71,82H,13,21,23-30,33,63H2,1-3H3,(H2,64,83)(H2,65,84)(H2,66,85)(H,72,88)(H,73,87)(H,74,86)(H,75,92)(H,76,90)(H,77,89)(H,78,91)(H,80,93)(H3,67,68,70)(H2,79,81,94)/t40-,42+,43+,44+,45+,46+,47+,48+,49+/m1/s1
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0.120n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442978
PNG
(CHEMBL3087928)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C61H83N17O14/c1-34(2)26-43(54(86)69-41(20-13-25-68-60(66)67-3)53(85)70-42(51(65)83)28-35-14-7-4-8-15-35)76-61(92)78-77-59(91)45(30-37-18-11-6-12-19-37)73-58(90)48(33-79)75-57(89)47(32-50(64)82)74-55(87)44(29-36-16-9-5-10-17-36)72-56(88)46(31-49(63)81)71-52(84)40(62)27-38-21-23-39(80)24-22-38/h4-12,14-19,21-24,34,40-48,79-80H,13,20,25-33,62H2,1-3H3,(H2,63,81)(H2,64,82)(H2,65,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,66,67,68)(H2,76,78,92)/t40-,41+,42+,43+,44+,45+,46-,47+,48+/m1/s1
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0.120n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50392414
PNG
(CHEMBL2151655)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C60H82N18O14/c1-33(2)25-42(53(86)69-40(15-10-22-68-59(65)66-3)52(85)70-41(50(64)83)27-34-11-6-4-7-12-34)76-60(92)78-77-58(91)44(28-35-13-8-5-9-14-35)73-57(90)47(32-79)75-56(89)46(31-49(63)82)74-54(87)43(29-37-20-23-67-24-21-37)72-55(88)45(30-48(62)81)71-51(84)39(61)26-36-16-18-38(80)19-17-36/h4-9,11-14,16-21,23-24,33,39-47,79-80H,10,15,22,25-32,61H2,1-3H3,(H2,62,81)(H2,63,82)(H2,64,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,65,66,68)(H2,76,78,92)/t39-,40+,41+,42+,43-,44+,45+,46+,47+/m1/s1
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0.120n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50392411
PNG
(CHEMBL2151652)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C60H82N18O14/c1-33(2)25-42(53(86)69-40(15-10-22-68-59(65)66-3)52(85)70-41(50(64)83)27-34-11-6-4-7-12-34)76-60(92)78-77-58(91)44(28-35-13-8-5-9-14-35)73-57(90)47(32-79)75-56(89)46(31-49(63)82)74-54(87)43(29-37-20-23-67-24-21-37)72-55(88)45(30-48(62)81)71-51(84)39(61)26-36-16-18-38(80)19-17-36/h4-9,11-14,16-21,23-24,33,39-47,79-80H,10,15,22,25-32,61H2,1-3H3,(H2,62,81)(H2,63,82)(H2,64,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,65,66,68)(H2,76,78,92)/t39-,40+,41+,42+,43+,44+,45+,46+,47+/m1/s1
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0.120n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50392414
PNG
(CHEMBL2151655)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C60H82N18O14/c1-33(2)25-42(53(86)69-40(15-10-22-68-59(65)66-3)52(85)70-41(50(64)83)27-34-11-6-4-7-12-34)76-60(92)78-77-58(91)44(28-35-13-8-5-9-14-35)73-57(90)47(32-79)75-56(89)46(31-49(63)82)74-54(87)43(29-37-20-23-67-24-21-37)72-55(88)45(30-48(62)81)71-51(84)39(61)26-36-16-18-38(80)19-17-36/h4-9,11-14,16-21,23-24,33,39-47,79-80H,10,15,22,25-32,61H2,1-3H3,(H2,62,81)(H2,63,82)(H2,64,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,65,66,68)(H2,76,78,92)/t39-,40+,41+,42+,43-,44+,45+,46+,47+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442978
PNG
(CHEMBL3087928)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C61H83N17O14/c1-34(2)26-43(54(86)69-41(20-13-25-68-60(66)67-3)53(85)70-42(51(65)83)28-35-14-7-4-8-15-35)76-61(92)78-77-59(91)45(30-37-18-11-6-12-19-37)73-58(90)48(33-79)75-57(89)47(32-50(64)82)74-55(87)44(29-36-16-9-5-10-17-36)72-56(88)46(31-49(63)81)71-52(84)40(62)27-38-21-23-39(80)24-22-38/h4-12,14-19,21-24,34,40-48,79-80H,13,20,25-33,62H2,1-3H3,(H2,63,81)(H2,64,82)(H2,65,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,66,67,68)(H2,76,78,92)/t40-,41+,42+,43+,44+,45+,46-,47+,48+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50392411
PNG
(CHEMBL2151652)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C60H82N18O14/c1-33(2)25-42(53(86)69-40(15-10-22-68-59(65)66-3)52(85)70-41(50(64)83)27-34-11-6-4-7-12-34)76-60(92)78-77-58(91)44(28-35-13-8-5-9-14-35)73-57(90)47(32-79)75-56(89)46(31-49(63)82)74-54(87)43(29-37-20-23-67-24-21-37)72-55(88)45(30-48(62)81)71-51(84)39(61)26-36-16-18-38(80)19-17-36/h4-9,11-14,16-21,23-24,33,39-47,79-80H,10,15,22,25-32,61H2,1-3H3,(H2,62,81)(H2,63,82)(H2,64,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,65,66,68)(H2,76,78,92)/t39-,40+,41+,42+,43+,44+,45+,46+,47+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442976
PNG
(CHEMBL3086280)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)NC)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:62.63|
Show InChI InChI=1S/C54H79N15O12/c1-6-31(4)44(67-46(74)36(55)25-34-19-21-35(71)22-20-34)52(80)64-41(28-43(56)72)49(77)65-42(29-70)50(78)63-40(27-33-16-11-8-12-17-33)51(79)68-69-54(81)66-39(24-30(2)3)48(76)61-37(18-13-23-60-53(58)59-5)47(75)62-38(45(57)73)26-32-14-9-7-10-15-32/h7-12,14-17,19-22,30-31,36-42,44,70-71H,6,13,18,23-29,55H2,1-5H3,(H2,56,72)(H2,57,73)(H,61,76)(H,62,75)(H,63,78)(H,64,80)(H,65,77)(H,67,74)(H,68,79)(H3,58,59,60)(H2,66,69,81)/t31-,36+,37-,38-,39-,40-,41-,42-,44-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442979
PNG
(CHEMBL3086286)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C58H77N17O11/c1-33(2)24-43(52(81)67-41(21-13-23-65-57(62)63-3)51(80)68-42(49(61)78)26-34-14-6-4-7-15-34)73-58(86)75-74-56(85)44(27-35-16-8-5-9-17-35)70-55(84)47(32-76)72-54(83)46(29-48(60)77)71-53(82)45(28-37-31-66-40-20-11-10-19-38(37)40)69-50(79)39(59)25-36-18-12-22-64-30-36/h4-12,14-20,22,30-31,33,39,41-47,66,76H,13,21,23-29,32,59H2,1-3H3,(H2,60,77)(H2,61,78)(H,67,81)(H,68,80)(H,69,79)(H,70,84)(H,71,82)(H,72,83)(H,74,85)(H3,62,63,65)(H2,73,75,86)/t39-,41+,42+,43+,44+,45+,46+,47+/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442977
PNG
(CHEMBL3085806)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=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)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C62H83N19O13/c1-34(2)24-44(55(88)72-42(21-13-23-70-61(67)68-3)54(87)73-43(52(66)85)26-35-14-6-4-7-15-35)79-62(94)81-80-60(93)45(27-36-16-8-5-9-17-36)75-59(92)49(33-82)78-58(91)48(30-51(65)84)77-56(89)46(28-38-32-71-41-20-11-10-19-39(38)41)76-57(90)47(29-50(64)83)74-53(86)40(63)25-37-18-12-22-69-31-37/h4-12,14-20,22,31-32,34,40,42-49,71,82H,13,21,23-30,33,63H2,1-3H3,(H2,64,83)(H2,65,84)(H2,66,85)(H,72,88)(H,73,87)(H,74,86)(H,75,92)(H,76,90)(H,77,89)(H,78,91)(H,80,93)(H3,67,68,70)(H2,79,81,94)/t40-,42+,43+,44+,45+,46+,47+,48+,49+/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442980
PNG
(CHEMBL3086281)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C57H77N15O12/c1-33(2)26-42(51(79)64-40(20-13-25-63-56(61)62-3)50(78)65-41(48(60)76)28-34-14-7-4-8-15-34)70-57(84)72-71-55(83)44(30-36-18-11-6-12-19-36)67-54(82)46(32-73)69-53(81)45(31-47(59)75)68-52(80)43(29-35-16-9-5-10-17-35)66-49(77)39(58)27-37-21-23-38(74)24-22-37/h4-12,14-19,21-24,33,39-46,73-74H,13,20,25-32,58H2,1-3H3,(H2,59,75)(H2,60,76)(H,64,79)(H,65,78)(H,66,77)(H,67,82)(H,68,80)(H,69,81)(H,71,83)(H3,61,62,63)(H2,70,72,84)/t39-,40+,41+,42+,43+,44+,45+,46+/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442972
PNG
(CHEMBL3085808)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C60H82N18O14/c1-33(2)25-42(53(86)69-40(15-10-22-68-59(65)66-3)52(85)70-41(50(64)83)27-34-11-6-4-7-12-34)76-60(92)78-77-58(91)44(28-35-13-8-5-9-14-35)73-57(90)47(32-79)75-56(89)46(31-49(63)82)74-54(87)43(29-37-20-23-67-24-21-37)72-55(88)45(30-48(62)81)71-51(84)39(61)26-36-16-18-38(80)19-17-36/h4-9,11-14,16-21,23-24,33,39-47,79-80H,10,15,22,25-32,61H2,1-3H3,(H2,62,81)(H2,63,82)(H2,64,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,65,66,68)(H2,76,78,92)/t39-,40-,41-,42-,43-,44-,45+,46-,47-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
KiSS-1 receptor


(Rattus norvegicus)
BDBM50442975
PNG
(CHEMBL3085807)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C60H88N18O13/c1-34(2)25-42(53(85)69-40(22-14-24-68-59(65)66-3)52(84)70-41(50(64)82)27-35-15-7-4-8-16-35)76-60(91)78-77-58(90)44(29-37-19-11-6-12-20-37)73-57(89)47(33-79)75-56(88)46(31-49(63)81)74-54(86)43(28-36-17-9-5-10-18-36)72-55(87)45(30-48(62)80)71-51(83)39(61)26-38-21-13-23-67-32-38/h4,6-8,11-13,15-16,19-21,23,32,34,36,39-47,79H,5,9-10,14,17-18,22,24-31,33,61H2,1-3H3,(H2,62,80)(H2,63,81)(H2,64,82)(H,69,85)(H,70,84)(H,71,83)(H,72,87)(H,73,89)(H,74,86)(H,75,88)(H,77,90)(H3,65,66,68)(H2,76,78,91)/t39-,40+,41+,42+,43+,44+,45-,46+,47+/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat KISS1R


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442973
PNG
(CHEMBL3086285)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C56H76N16O11/c1-33(2)25-41(50(78)64-39(22-14-24-63-55(60)61-3)49(77)65-40(47(59)75)27-34-15-7-4-8-16-34)70-56(83)72-71-54(82)43(29-36-19-11-6-12-20-36)67-53(81)45(32-73)69-52(80)44(30-46(58)74)68-51(79)42(28-35-17-9-5-10-18-35)66-48(76)38(57)26-37-21-13-23-62-31-37/h4-13,15-21,23,31,33,38-45,73H,14,22,24-30,32,57H2,1-3H3,(H2,58,74)(H2,59,75)(H,64,78)(H,65,77)(H,66,76)(H,67,81)(H,68,79)(H,69,80)(H,71,82)(H3,60,61,63)(H2,70,72,83)/t38-,39+,40+,41+,42+,43+,44+,45+/m1/s1
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0.200n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442975
PNG
(CHEMBL3085807)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C60H88N18O13/c1-34(2)25-42(53(85)69-40(22-14-24-68-59(65)66-3)52(84)70-41(50(64)82)27-35-15-7-4-8-16-35)76-60(91)78-77-58(90)44(29-37-19-11-6-12-20-37)73-57(89)47(33-79)75-56(88)46(31-49(63)81)74-54(86)43(28-36-17-9-5-10-18-36)72-55(87)45(30-48(62)80)71-51(83)39(61)26-38-21-13-23-67-32-38/h4,6-8,11-13,15-16,19-21,23,32,34,36,39-47,79H,5,9-10,14,17-18,22,24-31,33,61H2,1-3H3,(H2,62,80)(H2,63,81)(H2,64,82)(H,69,85)(H,70,84)(H,71,83)(H,72,87)(H,73,89)(H,74,86)(H,75,88)(H,77,90)(H3,65,66,68)(H2,76,78,91)/t39-,40+,41+,42+,43+,44+,45-,46+,47+/m1/s1
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0.200n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442974
PNG
(CHEMBL3085811)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C52H75N15O13/c1-28(2)22-37(46(75)59-35(16-11-21-58-51(56)57-4)45(74)60-36(43(55)72)24-30-12-7-5-8-13-30)64-52(80)67-66-49(78)38(25-31-14-9-6-10-15-31)61-48(77)40(27-68)63-47(76)39(26-41(54)71)62-50(79)42(29(3)69)65-44(73)34(53)23-32-17-19-33(70)20-18-32/h5-10,12-15,17-20,28-29,34-40,42,68-70H,11,16,21-27,53H2,1-4H3,(H2,54,71)(H2,55,72)(H,59,75)(H,60,74)(H,61,77)(H,62,79)(H,63,76)(H,65,73)(H,66,78)(H3,56,57,58)(H2,64,67,80)/t29-,34-,35+,36+,37+,38+,39+,40+,42+/m1/s1
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0.200n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442971
PNG
(CHEMBL3085810)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C51H73N15O13/c1-28(2)21-36(45(74)58-34(15-10-20-57-50(55)56-3)44(73)59-35(42(54)71)23-29-11-6-4-7-12-29)64-51(79)66-65-49(78)37(24-30-13-8-5-9-14-30)60-48(77)40(27-68)63-46(75)38(25-41(53)70)61-47(76)39(26-67)62-43(72)33(52)22-31-16-18-32(69)19-17-31/h4-9,11-14,16-19,28,33-40,67-69H,10,15,20-27,52H2,1-3H3,(H2,53,70)(H2,54,71)(H,58,74)(H,59,73)(H,60,77)(H,61,76)(H,62,72)(H,63,75)(H,65,78)(H3,55,56,57)(H2,64,66,79)/t33-,34+,35+,36+,37+,38+,39+,40+/m1/s1
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0.210n/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
BindingDB Entry DOI: 10.7270/Q25M675S
More data for this
Ligand-Target Pair
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