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Compile Data Set for Download or QSAR

Found 677 hits with Last Name = 'oishi' and Initial = 's'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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
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
BindingDB Entry DOI: 10.7270/Q2ZS2TTP
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM107307
PNG
(US8592379, 19)
Show SMILES CNC\C=C\[C@@H](CC(C)C)C(C)=O
Show InChI InChI=1S/C11H21NO/c1-9(2)8-11(10(3)13)6-5-7-12-4/h5-6,9,11-12H,7-8H2,1-4H3/b6-5+/t11-/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Kyoto University; Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding inhibition assay using human GPR54.


US Patent US8592379 (2013)


BindingDB Entry DOI: 10.7270/Q2N0156N
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM26339
PNG
((2R,3E)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carba...)
Show SMILES CC(C)C[C@H](\C=C\CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C42H52FN9O5/c1-26(2)22-29(12-8-20-47-40(56)36(23-27-10-4-3-5-11-27)52-38(54)28-16-18-31(43)19-17-28)39(55)50-34(15-9-21-48-42(45)46)41(57)51-35(37(44)53)24-30-25-49-33-14-7-6-13-32(30)33/h3-8,10-14,16-19,25-26,29,34-36,49H,9,15,20-24H2,1-2H3,(H2,44,53)(H,47,56)(H,50,55)(H,51,57)(H,52,54)(H4,45,46,48)/b12-8+/t29-,34-,35-,36-/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
BindingDB Entry DOI: 10.7270/Q2ZS2TTP
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM107314
PNG
(US8592379, 36 | US8592379, 37)
Show SMILES CNC[C@@H](O)CC(CC(C)C)C(C)=O
Show InChI InChI=1S/C11H23NO2/c1-8(2)5-10(9(3)13)6-11(14)7-12-4/h8,10-12,14H,5-7H2,1-4H3/t10?,11-/m0/s1
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n/an/a 0.240n/an/an/an/an/an/a



Kyoto University; Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding inhibition assay using human GPR54.


US Patent US8592379 (2013)


BindingDB Entry DOI: 10.7270/Q2N0156N
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM26347
PNG
((2R,4S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carba...)
Show SMILES CC(C)C[C@H](C[C@H](O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C42H54FN9O6/c1-25(2)19-28(21-31(53)24-49-40(57)36(20-26-9-4-3-5-10-26)52-38(55)27-14-16-30(43)17-15-27)39(56)50-34(13-8-18-47-42(45)46)41(58)51-35(37(44)54)22-29-23-48-33-12-7-6-11-32(29)33/h3-7,9-12,14-17,23,25,28,31,34-36,48,53H,8,13,18-22,24H2,1-2H3,(H2,44,54)(H,49,57)(H,50,56)(H,51,58)(H,52,55)(H4,45,46,47)/t28-,31+,34+,35+,36+/m1/s1
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n/an/a 0.240n/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
BindingDB Entry DOI: 10.7270/Q2ZS2TTP
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM107306
PNG
(US8592379, 1)
Show SMILES CNCC(=O)N[C@@H](CC(C)C)C(C)=O
Show InChI InChI=1S/C10H20N2O2/c1-7(2)5-9(8(3)13)12-10(14)6-11-4/h7,9,11H,5-6H2,1-4H3,(H,12,14)/t9-/m0/s1
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n/an/a 0.710n/an/an/an/an/an/a



Kyoto University; Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding inhibition assay using human GPR54.


US Patent US8592379 (2013)


BindingDB Entry DOI: 10.7270/Q2N0156N
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM26338
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C41H51FN10O6/c1-24(2)19-33(49-35(53)23-48-38(56)34(20-25-9-4-3-5-10-25)52-37(55)26-14-16-28(42)17-15-26)40(58)50-31(13-8-18-46-41(44)45)39(57)51-32(36(43)54)21-27-22-47-30-12-7-6-11-29(27)30/h3-7,9-12,14-17,22,24,31-34,47H,8,13,18-21,23H2,1-2H3,(H2,43,54)(H,48,56)(H,49,53)(H,50,58)(H,51,57)(H,52,55)(H4,44,45,46)/t31-,32-,33-,34-/m0/s1
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n/an/a 0.710n/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
BindingDB Entry DOI: 10.7270/Q2ZS2TTP
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
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
BindingDB Entry DOI: 10.7270/Q2K07586
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM107308
PNG
(US8592379, 20)
Show SMILES CNCCC[C@@H](CC(C)C)C(C)=O
Show InChI InChI=1S/C11H23NO/c1-9(2)8-11(10(3)13)6-5-7-12-4/h9,11-12H,5-8H2,1-4H3/t11-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Kyoto University; Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding inhibition assay using human GPR54.


US Patent US8592379 (2013)


BindingDB Entry DOI: 10.7270/Q2N0156N
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM26340
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C42H54FN9O5/c1-26(2)22-29(12-8-20-47-40(56)36(23-27-10-4-3-5-11-27)52-38(54)28-16-18-31(43)19-17-28)39(55)50-34(15-9-21-48-42(45)46)41(57)51-35(37(44)53)24-30-25-49-33-14-7-6-13-32(30)33/h3-7,10-11,13-14,16-19,25-26,29,34-36,49H,8-9,12,15,20-24H2,1-2H3,(H2,44,53)(H,47,56)(H,50,55)(H,51,57)(H,52,54)(H4,45,46,48)/t29-,34-,35-,36-/m0/s1
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n/an/a 1.20n/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
BindingDB Entry DOI: 10.7270/Q2ZS2TTP
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM26339
PNG
((2R,3E)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carba...)
Show SMILES CC(C)C[C@H](\C=C\CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C42H52FN9O5/c1-26(2)22-29(12-8-20-47-40(56)36(23-27-10-4-3-5-11-27)52-38(54)28-16-18-31(43)19-17-28)39(55)50-34(15-9-21-48-42(45)46)41(57)51-35(37(44)53)24-30-25-49-33-14-7-6-13-32(30)33/h3-8,10-14,16-19,25-26,29,34-36,49H,9,15,20-24H2,1-2H3,(H2,44,53)(H,47,56)(H,50,55)(H,51,57)(H,52,54)(H4,45,46,48)/b12-8+/t29-,34-,35-,36-/m0/s1
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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
BindingDB Entry DOI: 10.7270/Q2K07586
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50432242
PNG
(CHEMBL2347361)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C60H81N13O15S2/c1-34(2)24-43(55(83)67-41(52(62)80)20-22-89-4)66-49(75)32-64-59(87)48(27-36-14-10-7-11-15-36)73(3)60(88)47(26-35-12-8-6-9-13-35)72-56(84)44(25-37-16-18-39(74)19-17-37)69-58(86)46(30-51(78)79)71-57(85)45(28-38-31-63-33-65-38)70-54(82)42(21-23-90-5)68-53(81)40(61)29-50(76)77/h6-19,31,33-34,40-48,74H,20-30,32,61H2,1-5H3,(H2,62,80)(H,63,65)(H,64,87)(H,66,75)(H,67,83)(H,68,81)(H,69,86)(H,70,82)(H,71,85)(H,72,84)(H,76,77)(H,78,79)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis


Bioorg Med Chem 21: 2413-7 (2013)


Article DOI: 10.1016/j.bmc.2013.01.036
BindingDB Entry DOI: 10.7270/Q20K29X2
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50432275
PNG
(CHEMBL2347488)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(N)=O
Show InChI InChI=1S/C56H81N13O14S2/c1-31(2)22-39(51(78)63-37(48(58)75)18-20-84-6)62-44(70)29-60-54(81)43(24-34-16-12-9-13-17-34)69(5)56(83)42(23-33-14-10-8-11-15-33)67-55(82)47(32(3)4)68-53(80)41(27-46(73)74)66-52(79)40(25-35-28-59-30-61-35)65-50(77)38(19-21-85-7)64-49(76)36(57)26-45(71)72/h8-17,28,30-32,36-43,47H,18-27,29,57H2,1-7H3,(H2,58,75)(H,59,61)(H,60,81)(H,62,70)(H,63,78)(H,64,76)(H,65,77)(H,66,79)(H,67,82)(H,68,80)(H,71,72)(H,73,74)/t36-,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis


Bioorg Med Chem 21: 2413-7 (2013)


Article DOI: 10.1016/j.bmc.2013.01.036
BindingDB Entry DOI: 10.7270/Q20K29X2
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50180193
PNG
(AZD-2624 | AZD2624)
Show SMILES CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [125I]His3-MePhe7)-NKB from human NK3R expressed in CHO cell membranes by topcounting method


Bioorg Med Chem 24: 3494-500 (2016)


Article DOI: 10.1016/j.bmc.2016.05.054
BindingDB Entry DOI: 10.7270/Q2RR216W
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 1


(Homo sapiens (Human))
BDBM26338
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C41H51FN10O6/c1-24(2)19-33(49-35(53)23-48-38(56)34(20-25-9-4-3-5-10-25)52-37(55)26-14-16-28(42)17-15-26)40(58)50-31(13-8-18-46-41(44)45)39(57)51-32(36(43)54)21-27-22-47-30-12-7-6-11-29(27)30/h3-7,9-12,14-17,22,24,31-34,47H,8,13,18-21,23H2,1-2H3,(H2,43,54)(H,48,56)(H,49,53)(H,50,58)(H,51,57)(H,52,55)(H4,44,45,46)/t31-,32-,33-,34-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of (D-[125I]Tyr1, MePhe3)-NPFF from NPFFR1 after 2 hrs


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


Article DOI: 10.1021/ml1002053
BindingDB Entry DOI: 10.7270/Q2K07586
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50432267
PNG
(CHEMBL2347496)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C56H81N13O14S3/c1-32(2)23-40(52(79)63-37(48(58)75)17-20-84-4)62-45(70)30-60-55(82)44(25-34-15-11-8-12-16-34)69(3)56(83)43(24-33-13-9-7-10-14-33)68-51(78)39(19-22-86-6)65-54(81)42(28-47(73)74)67-53(80)41(26-35-29-59-31-61-35)66-50(77)38(18-21-85-5)64-49(76)36(57)27-46(71)72/h7-16,29,31-32,36-44H,17-28,30,57H2,1-6H3,(H2,58,75)(H,59,61)(H,60,82)(H,62,70)(H,63,79)(H,64,76)(H,65,81)(H,66,77)(H,67,80)(H,68,78)(H,71,72)(H,73,74)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis


Bioorg Med Chem 21: 2413-7 (2013)


Article DOI: 10.1016/j.bmc.2013.01.036
BindingDB Entry DOI: 10.7270/Q20K29X2
More data for this
Ligand-Target Pair
NPFF2


(Homo sapiens (Human))
BDBM26338
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C41H51FN10O6/c1-24(2)19-33(49-35(53)23-48-38(56)34(20-25-9-4-3-5-10-25)52-37(55)26-14-16-28(42)17-15-26)40(58)50-31(13-8-18-46-41(44)45)39(57)51-32(36(43)54)21-27-22-47-30-12-7-6-11-29(27)30/h3-7,9-12,14-17,22,24,31-34,47H,8,13,18-21,23H2,1-2H3,(H2,43,54)(H,48,56)(H,49,53)(H,50,58)(H,51,57)(H,52,55)(H4,44,45,46)/t31-,32-,33-,34-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of (D-[125I]Tyr1, MePhe3)-NPFF from NPFFR2 after 2 hrs


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


Article DOI: 10.1021/ml1002053
BindingDB Entry DOI: 10.7270/Q2K07586
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50432241
PNG
(CHEMBL2347362)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C62H82N14O14S2/c1-35(2)24-45(57(85)70-43(54(64)82)20-22-91-4)69-51(77)33-67-61(89)50(26-37-16-10-7-11-17-37)76(3)62(90)49(25-36-14-8-6-9-15-36)75-58(86)46(27-38-31-66-42-19-13-12-18-40(38)42)72-60(88)48(30-53(80)81)74-59(87)47(28-39-32-65-34-68-39)73-56(84)44(21-23-92-5)71-55(83)41(63)29-52(78)79/h6-19,31-32,34-35,41,43-50,66H,20-30,33,63H2,1-5H3,(H2,64,82)(H,65,68)(H,67,89)(H,69,77)(H,70,85)(H,71,83)(H,72,88)(H,73,84)(H,74,87)(H,75,86)(H,78,79)(H,80,81)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis


Bioorg Med Chem 21: 2413-7 (2013)


Article DOI: 10.1016/j.bmc.2013.01.036
BindingDB Entry DOI: 10.7270/Q20K29X2
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 1


(Homo sapiens (Human))
BDBM50336911
PNG
((S)-2-((S)-2-((S)-5-amino-2-((S)-1-((S)-2-((S)-2-(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C40H64N12O11/c1-21(2)18-28(50-33(56)25(41)20-53)36(59)46-22(3)32(55)47-23(4)38(61)52-17-9-13-30(52)37(60)49-27(14-15-31(42)54)35(58)48-26(12-8-16-45-40(43)44)34(57)51-29(39(62)63)19-24-10-6-5-7-11-24/h5-7,10-11,21-23,25-30,53H,8-9,12-20,41H2,1-4H3,(H2,42,54)(H,46,59)(H,47,55)(H,48,58)(H,49,60)(H,50,56)(H,51,57)(H,62,63)(H4,43,44,45)/t22-,23-,25-,26-,27-,28-,29-,30-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of (D-[125I]Tyr1, MePhe3)-NPFF from NPFFR1 after 2 hrs


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


Article DOI: 10.1021/ml1002053
BindingDB Entry DOI: 10.7270/Q2K07586
More data for this
Ligand-Target Pair
NPFF2


(Homo sapiens (Human))
BDBM26339
PNG
((2R,3E)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carba...)
Show SMILES CC(C)C[C@H](\C=C\CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C42H52FN9O5/c1-26(2)22-29(12-8-20-47-40(56)36(23-27-10-4-3-5-11-27)52-38(54)28-16-18-31(43)19-17-28)39(55)50-34(15-9-21-48-42(45)46)41(57)51-35(37(44)53)24-30-25-49-33-14-7-6-13-32(30)33/h3-8,10-14,16-19,25-26,29,34-36,49H,9,15,20-24H2,1-2H3,(H2,44,53)(H,47,56)(H,50,55)(H,51,57)(H,52,54)(H4,45,46,48)/b12-8+/t29-,34-,35-,36-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of (D-[125I]Tyr1, MePhe3)-NPFF from NPFFR2 after 2 hrs


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


Article DOI: 10.1021/ml1002053
BindingDB Entry DOI: 10.7270/Q2K07586
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50432245
PNG
(CHEMBL2347511)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C57H84N16O14S2/c1-32(2)23-40(52(83)67-37(48(59)79)18-21-88-4)66-45(74)30-64-55(86)44(25-34-15-10-7-11-16-34)73(3)56(87)43(24-33-13-8-6-9-14-33)72-50(81)38(17-12-20-63-57(60)61)69-54(85)42(28-47(77)78)71-53(84)41(26-35-29-62-31-65-35)70-51(82)39(19-22-89-5)68-49(80)36(58)27-46(75)76/h6-11,13-16,29,31-32,36-44H,12,17-28,30,58H2,1-5H3,(H2,59,79)(H,62,65)(H,64,86)(H,66,74)(H,67,83)(H,68,80)(H,69,85)(H,70,82)(H,71,84)(H,72,81)(H,75,76)(H,77,78)(H4,60,61,63)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis


Bioorg Med Chem 21: 2413-7 (2013)


Article DOI: 10.1016/j.bmc.2013.01.036
BindingDB Entry DOI: 10.7270/Q20K29X2
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202356
PNG
(CHEMBL218806 | cyclo(-D-Tyr-D-MeArg-L-Arg-L-Nal-Gl...)
Show SMILES CN1[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C1=O
Show InChI InChI=1S/C37H49N11O6/c1-48-30(9-5-17-43-37(40)41)34(53)47-28(19-22-11-14-26(49)15-12-22)32(51)44-21-31(50)45-29(20-23-10-13-24-6-2-3-7-25(24)18-23)33(52)46-27(35(48)54)8-4-16-42-36(38)39/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21H2,1H3,(H,44,51)(H,45,50)(H,46,52)(H,47,53)(H4,38,39,42)(H4,40,41,43)/t27-,28+,29-,30+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50299467
PNG
((5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-((1H-imidaz...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C60H81N13O14S2/c1-35(2)25-43(55(82)67-41(52(62)79)21-23-88-4)66-49(74)33-64-59(86)48(28-38-19-13-8-14-20-38)73(3)60(87)47(27-37-17-11-7-12-18-37)72-56(83)44(26-36-15-9-6-10-16-36)69-58(85)46(31-51(77)78)71-57(84)45(29-39-32-63-34-65-39)70-54(81)42(22-24-89-5)68-53(80)40(61)30-50(75)76/h6-20,32,34-35,40-48H,21-31,33,61H2,1-5H3,(H2,62,79)(H,63,65)(H,64,86)(H,66,74)(H,67,82)(H,68,80)(H,69,85)(H,70,81)(H,71,84)(H,72,83)(H,75,76)(H,77,78)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis


Bioorg Med Chem 21: 2413-7 (2013)


Article DOI: 10.1016/j.bmc.2013.01.036
BindingDB Entry DOI: 10.7270/Q20K29X2
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50336911
PNG
((S)-2-((S)-2-((S)-5-amino-2-((S)-1-((S)-2-((S)-2-(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C40H64N12O11/c1-21(2)18-28(50-33(56)25(41)20-53)36(59)46-22(3)32(55)47-23(4)38(61)52-17-9-13-30(52)37(60)49-27(14-15-31(42)54)35(58)48-26(12-8-16-45-40(43)44)34(57)51-29(39(62)63)19-24-10-6-5-7-11-24/h5-7,10-11,21-23,25-30,53H,8-9,12-20,41H2,1-4H3,(H2,42,54)(H,46,59)(H,47,55)(H,48,58)(H,49,60)(H,50,56)(H,51,57)(H,62,63)(H4,43,44,45)/t22-,23-,25-,26-,27-,28-,29-,30-/m0/s1
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n/an/a>3n/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
BindingDB Entry DOI: 10.7270/Q2K07586
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50432269
PNG
(CHEMBL2347494)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C54H77N13O15S2/c1-30(2)20-37(49(77)61-35(46(56)74)16-18-83-4)60-43(69)27-58-53(81)42(22-32-14-10-7-11-15-32)67(3)54(82)40(21-31-12-8-6-9-13-31)65-52(80)41(28-68)66-51(79)39(25-45(72)73)64-50(78)38(23-33-26-57-29-59-33)63-48(76)36(17-19-84-5)62-47(75)34(55)24-44(70)71/h6-15,26,29-30,34-42,68H,16-25,27-28,55H2,1-5H3,(H2,56,74)(H,57,59)(H,58,81)(H,60,69)(H,61,77)(H,62,75)(H,63,76)(H,64,78)(H,65,80)(H,66,79)(H,70,71)(H,72,73)/t34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis


Bioorg Med Chem 21: 2413-7 (2013)


Article DOI: 10.1016/j.bmc.2013.01.036
BindingDB Entry DOI: 10.7270/Q20K29X2
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50180171
PNG
(CHEMBL3813763)
Show SMILES CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(nc2ccccc12)-c1ccccc1O)c1ccccc1
Show InChI InChI=1S/C26H25N3O4S/c1-3-20(17-11-5-4-6-12-17)28-26(31)23-18-13-7-9-15-21(18)27-24(25(23)29-34(2,32)33)19-14-8-10-16-22(19)30/h4-16,20,29-30H,3H2,1-2H3,(H,28,31)/t20-/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [125I]His3-MePhe7)-NKB from human NK3R expressed in CHO cell membranes by topcounting method


Bioorg Med Chem 24: 3494-500 (2016)


Article DOI: 10.1016/j.bmc.2016.05.054
BindingDB Entry DOI: 10.7270/Q2RR216W
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50432273
PNG
(CHEMBL2347490)
Show SMILES CCC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
Show InChI InChI=1S/C57H83N13O14S2/c1-8-33(4)48(69-54(81)42(28-47(74)75)67-53(80)41(26-36-29-60-31-62-36)66-51(78)39(20-22-86-7)65-50(77)37(58)27-46(72)73)56(83)68-43(24-34-15-11-9-12-16-34)57(84)70(5)44(25-35-17-13-10-14-18-35)55(82)61-30-45(71)63-40(23-32(2)3)52(79)64-38(49(59)76)19-21-85-6/h9-18,29,31-33,37-44,48H,8,19-28,30,58H2,1-7H3,(H2,59,76)(H,60,62)(H,61,82)(H,63,71)(H,64,79)(H,65,77)(H,66,78)(H,67,80)(H,68,83)(H,69,81)(H,72,73)(H,74,75)/t33?,37-,38-,39-,40-,41-,42-,43-,44-,48-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis


Bioorg Med Chem 21: 2413-7 (2013)


Article DOI: 10.1016/j.bmc.2013.01.036
BindingDB Entry DOI: 10.7270/Q20K29X2
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202350
PNG
(CHEMBL219474 | cyclo(-D-Tyr-L-Arg-L-Arg-L-Nal-Gly-...)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
Show InChI InChI=1S/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(18-21-10-13-25(48)14-11-21)31(50)43-20-30(49)44-29(34(53)46-26)19-22-9-12-23-5-1-2-6-24(23)17-22/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28+,29-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50385614
PNG
(CHEMBL2042118)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CN=C(N)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C36H48N12O5/c37-31-28(19-22-9-12-23-5-1-2-6-24(23)17-22)48-33(52)27(8-4-16-43-36(40)41)46-32(51)26(7-3-15-42-35(38)39)47-34(53)29(45-30(50)20-44-31)18-21-10-13-25(49)14-11-21/h1-2,5-6,9-14,17,26-29,49H,3-4,7-8,15-16,18-20H2,(H2,37,44)(H,45,50)(H,46,51)(H,47,53)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t26-,27-,28-,29+/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting


ACS Med Chem Lett 2: 477-480 (2011)


Article DOI: 10.1021/ml200047e
BindingDB Entry DOI: 10.7270/Q2D21ZNH
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50432268
PNG
(CHEMBL2347495)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(N)=O
Show InChI InChI=1S/C55H79N13O15S2/c1-30(2)21-38(50(78)62-36(47(57)75)17-19-84-5)61-43(70)28-59-53(81)42(23-33-15-11-8-12-16-33)68(4)55(83)41(22-32-13-9-7-10-14-32)66-54(82)46(31(3)69)67-52(80)40(26-45(73)74)65-51(79)39(24-34-27-58-29-60-34)64-49(77)37(18-20-85-6)63-48(76)35(56)25-44(71)72/h7-16,27,29-31,35-42,46,69H,17-26,28,56H2,1-6H3,(H2,57,75)(H,58,60)(H,59,81)(H,61,70)(H,62,78)(H,63,76)(H,64,77)(H,65,79)(H,66,82)(H,67,80)(H,71,72)(H,73,74)/t31-,35+,36+,37+,38+,39+,40+,41+,42+,46+/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis


Bioorg Med Chem 21: 2413-7 (2013)


Article DOI: 10.1016/j.bmc.2013.01.036
BindingDB Entry DOI: 10.7270/Q20K29X2
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50166087
PNG
(CHEMBL436097 | N-{3-[(2R,5S,8S,14R)-5-(3-Guanidino...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(50)43-20-30(49)44-29(34(53)46-26)18-21-10-13-25(48)14-11-21/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27+,28+,29-/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells


J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50432272
PNG
(CHEMBL2347491)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C54H77N13O14S2/c1-30(2)21-38(51(78)62-36(46(56)73)17-19-82-5)61-43(68)28-58-53(80)42(23-33-15-11-8-12-16-33)67(4)54(81)41(22-32-13-9-7-10-14-32)66-47(74)31(3)60-50(77)40(26-45(71)72)65-52(79)39(24-34-27-57-29-59-34)64-49(76)37(18-20-83-6)63-48(75)35(55)25-44(69)70/h7-16,27,29-31,35-42H,17-26,28,55H2,1-6H3,(H2,56,73)(H,57,59)(H,58,80)(H,60,77)(H,61,68)(H,62,78)(H,63,75)(H,64,76)(H,65,79)(H,66,74)(H,69,70)(H,71,72)/t31-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis


Bioorg Med Chem 21: 2413-7 (2013)


Article DOI: 10.1016/j.bmc.2013.01.036
BindingDB Entry DOI: 10.7270/Q20K29X2
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50432270
PNG
(CHEMBL2347493)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C56H80N14O15S2/c1-31(2)22-39(52(81)64-36(48(59)77)18-20-86-4)63-45(72)29-61-55(84)43(24-33-14-10-7-11-15-33)70(3)56(85)42(23-32-12-8-6-9-13-32)69-50(79)37(16-17-44(58)71)66-54(83)41(27-47(75)76)68-53(82)40(25-34-28-60-30-62-34)67-51(80)38(19-21-87-5)65-49(78)35(57)26-46(73)74/h6-15,28,30-31,35-43H,16-27,29,57H2,1-5H3,(H2,58,71)(H2,59,77)(H,60,62)(H,61,84)(H,63,72)(H,64,81)(H,65,78)(H,66,83)(H,67,80)(H,68,82)(H,69,79)(H,73,74)(H,75,76)/t35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis


Bioorg Med Chem 21: 2413-7 (2013)


Article DOI: 10.1016/j.bmc.2013.01.036
BindingDB Entry DOI: 10.7270/Q20K29X2
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM107309
PNG
(US8592379, 21)
Show SMILES CNCCC=C(CC(C)C)C(C)=O
Show InChI InChI=1S/C11H21NO/c1-9(2)8-11(10(3)13)6-5-7-12-4/h6,9,12H,5,7-8H2,1-4H3
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US Patent
n/an/a 4.60n/an/an/an/an/an/a



Kyoto University; Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding inhibition assay using human GPR54.


US Patent US8592379 (2013)


BindingDB Entry DOI: 10.7270/Q2N0156N
More data for this
Ligand-Target Pair
Casein kinase II


(Homo sapiens (Human))
BDBM50144654
PNG
(CHEMBL3760043)
Show SMILES COc1ccc(cc1)C(=O)Nc1ncc(s1)-c1ccc(nc1)C(O)=O
Show InChI InChI=1S/C17H13N3O4S/c1-24-12-5-2-10(3-6-12)15(21)20-17-19-9-14(25-17)11-4-7-13(16(22)23)18-8-11/h2-9H,1H3,(H,22,23)(H,19,20,21)
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n/an/a 4.60n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay


Bioorg Med Chem 24: 1136-41 (2016)


Article DOI: 10.1016/j.bmc.2016.01.043
BindingDB Entry DOI: 10.7270/Q2BK1F7G
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM26341
PNG
((2E)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C\C(=C/CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C42H52FN9O5/c1-26(2)22-29(12-8-20-47-40(56)36(23-27-10-4-3-5-11-27)52-38(54)28-16-18-31(43)19-17-28)39(55)50-34(15-9-21-48-42(45)46)41(57)51-35(37(44)53)24-30-25-49-33-14-7-6-13-32(30)33/h3-7,10-14,16-19,25-26,34-36,49H,8-9,15,20-24H2,1-2H3,(H2,44,53)(H,47,56)(H,50,55)(H,51,57)(H,52,54)(H4,45,46,48)/b29-12+/t34-,35-,36-/m0/s1
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n/an/a 4.60n/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
BindingDB Entry DOI: 10.7270/Q2ZS2TTP
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 1


(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
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 4.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of (D-[125I]Tyr1, MePhe3)-NPFF from NPFFR1 after 2 hrs


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


Article DOI: 10.1021/ml1002053
BindingDB Entry DOI: 10.7270/Q2K07586
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50385613
PNG
(CHEMBL2042119)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CN=C(N)[C@@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C36H48N12O5/c37-31-28(19-22-9-12-23-5-1-2-6-24(23)17-22)48-33(52)27(8-4-16-43-36(40)41)46-32(51)26(7-3-15-42-35(38)39)47-34(53)29(45-30(50)20-44-31)18-21-10-13-25(49)14-11-21/h1-2,5-6,9-14,17,26-29,49H,3-4,7-8,15-16,18-20H2,(H2,37,44)(H,45,50)(H,46,51)(H,47,53)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t26-,27-,28+,29+/m0/s1
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n/an/a 4.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1alpha from CXCR4 receptor expressed in HEK293 cells after 1 hr by scintillation counting


ACS Med Chem Lett 2: 477-480 (2011)


Article DOI: 10.1021/ml200047e
BindingDB Entry DOI: 10.7270/Q2D21ZNH
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50432259
PNG
(CHEMBL2347662)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(N)=O
Show InChI InChI=1S/C59H85N13O17S/c1-33(2)26-39(52(82)65-36(50(61)80)22-25-90-4)64-47(75)31-62-56(86)45(28-35-16-9-6-10-17-35)71(3)58(88)42(27-34-14-7-5-8-15-34)69-54(84)41(30-49(78)79)68-53(83)40(29-48(76)77)67-51(81)37(18-11-12-23-60)66-55(85)43(32-73)70-57(87)44-19-13-24-72(44)59(89)38-20-21-46(74)63-38/h5-10,14-17,33,36-45,73H,11-13,18-32,60H2,1-4H3,(H2,61,80)(H,62,86)(H,63,74)(H,64,75)(H,65,82)(H,66,85)(H,67,81)(H,68,83)(H,69,84)(H,70,87)(H,76,77)(H,78,79)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis


Bioorg Med Chem 21: 2413-7 (2013)


Article DOI: 10.1016/j.bmc.2013.01.036
BindingDB Entry DOI: 10.7270/Q20K29X2
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50180169
PNG
(CHEMBL3814787)
Show SMILES CC[C@H](NC(=O)c1c(S)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H22N2OS/c1-2-20(17-11-5-3-6-12-17)27-25(28)22-19-15-9-10-16-21(19)26-23(24(22)29)18-13-7-4-8-14-18/h3-16,20,29H,2H2,1H3,(H,27,28)/t20-/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [125I]His3-MePhe7)-NKB from human NK3R expressed in CHO cell membranes by topcounting method


Bioorg Med Chem 24: 3494-500 (2016)


Article DOI: 10.1016/j.bmc.2016.05.054
BindingDB Entry DOI: 10.7270/Q2RR216W
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM26345
PNG
((2R,4R)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carba...)
Show SMILES CC(C)C[C@H](C[C@@H](O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C42H54FN9O6/c1-25(2)19-28(21-31(53)24-49-40(57)36(20-26-9-4-3-5-10-26)52-38(55)27-14-16-30(43)17-15-27)39(56)50-34(13-8-18-47-42(45)46)41(58)51-35(37(44)54)22-29-23-48-33-12-7-6-11-32(29)33/h3-7,9-12,14-17,23,25,28,31,34-36,48,53H,8,13,18-22,24H2,1-2H3,(H2,44,54)(H,49,57)(H,50,56)(H,51,58)(H,52,55)(H4,45,46,47)/t28-,31-,34+,35+,36+/m1/s1
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n/an/a 5.70n/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
BindingDB Entry DOI: 10.7270/Q2ZS2TTP
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM107312
PNG
(US8592379, 24a/24b | US8592379, 35)
Show SMILES CNC[C@H](O)CC(CC(C)C)C(C)=O
Show InChI InChI=1S/C11H23NO2/c1-8(2)5-10(9(3)13)6-11(14)7-12-4/h8,10-12,14H,5-7H2,1-4H3/t10?,11-/m1/s1
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US Patent
n/an/a 5.70n/an/an/an/an/an/a



Kyoto University; Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Binding inhibition assay using human GPR54.


US Patent US8592379 (2013)


BindingDB Entry DOI: 10.7270/Q2N0156N
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50432243
PNG
(CHEMBL2347513)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C57H79N15O14S2/c1-32(2)20-40(52(81)66-38(49(59)78)16-18-87-4)65-46(73)29-62-56(85)45(22-34-14-10-7-11-15-34)72(3)57(86)44(21-33-12-8-6-9-13-33)71-54(83)42(24-36-28-61-31-64-36)69-55(84)43(26-48(76)77)70-53(82)41(23-35-27-60-30-63-35)68-51(80)39(17-19-88-5)67-50(79)37(58)25-47(74)75/h6-15,27-28,30-32,37-45H,16-26,29,58H2,1-5H3,(H2,59,78)(H,60,63)(H,61,64)(H,62,85)(H,65,73)(H,66,81)(H,67,79)(H,68,80)(H,69,84)(H,70,82)(H,71,83)(H,74,75)(H,76,77)/t37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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n/an/a 5.90n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis


Bioorg Med Chem 21: 2413-7 (2013)


Article DOI: 10.1016/j.bmc.2013.01.036
BindingDB Entry DOI: 10.7270/Q20K29X2
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50180174
PNG
(CHEMBL3813719)
Show SMILES CC[C@H](NC(=O)c1c(O)c(nc2ccccc12)-c1ccccc1O)c1ccccc1
Show InChI InChI=1S/C25H22N2O3/c1-2-19(16-10-4-3-5-11-16)27-25(30)22-17-12-6-8-14-20(17)26-23(24(22)29)18-13-7-9-15-21(18)28/h3-15,19,28-29H,2H2,1H3,(H,27,30)/t19-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [125I]His3-MePhe7)-NKB from human NK3R expressed in CHO cell membranes by topcounting method


Bioorg Med Chem 24: 3494-500 (2016)


Article DOI: 10.1016/j.bmc.2016.05.054
BindingDB Entry DOI: 10.7270/Q2RR216W
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 1


(Homo sapiens (Human))
BDBM26339
PNG
((2R,3E)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carba...)
Show SMILES CC(C)C[C@H](\C=C\CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C42H52FN9O5/c1-26(2)22-29(12-8-20-47-40(56)36(23-27-10-4-3-5-11-27)52-38(54)28-16-18-31(43)19-17-28)39(55)50-34(15-9-21-48-42(45)46)41(57)51-35(37(44)53)24-30-25-49-33-14-7-6-13-32(30)33/h3-8,10-14,16-19,25-26,29,34-36,49H,9,15,20-24H2,1-2H3,(H2,44,53)(H,47,56)(H,50,55)(H,51,57)(H,52,54)(H4,45,46,48)/b12-8+/t29-,34-,35-,36-/m0/s1
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n/an/a 6.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of (D-[125I]Tyr1, MePhe3)-NPFF from NPFFR1 after 2 hrs


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


Article DOI: 10.1021/ml1002053
BindingDB Entry DOI: 10.7270/Q2K07586
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50432274
PNG
(CHEMBL2347489)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C57H83N13O14S2/c1-32(2)22-40(52(79)64-38(49(59)76)18-20-85-6)63-46(71)30-61-56(83)45(25-35-16-12-9-13-17-35)70(5)57(84)44(24-34-14-10-8-11-15-34)69-53(80)41(23-33(3)4)66-55(82)43(28-48(74)75)68-54(81)42(26-36-29-60-31-62-36)67-51(78)39(19-21-86-7)65-50(77)37(58)27-47(72)73/h8-17,29,31-33,37-45H,18-28,30,58H2,1-7H3,(H2,59,76)(H,60,62)(H,61,83)(H,63,71)(H,64,79)(H,65,77)(H,66,82)(H,67,78)(H,68,81)(H,69,80)(H,72,73)(H,74,75)/t37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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n/an/a 6.90n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis


Bioorg Med Chem 21: 2413-7 (2013)


Article DOI: 10.1016/j.bmc.2013.01.036
BindingDB Entry DOI: 10.7270/Q20K29X2
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50432250
PNG
(CHEMBL2347506)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(N)=O
Show InChI InChI=1S/C58H85N13O15S/c1-33(2)27-40(53(81)65-37(49(60)77)23-26-87-5)64-47(74)31-61-55(83)45(29-36-17-10-7-11-18-36)70(4)57(85)42(28-35-15-8-6-9-16-35)68-50(78)34(3)62-52(80)41(30-48(75)76)67-51(79)38(19-12-13-24-59)66-54(82)43(32-72)69-56(84)44-20-14-25-71(44)58(86)39-21-22-46(73)63-39/h6-11,15-18,33-34,37-45,72H,12-14,19-32,59H2,1-5H3,(H2,60,77)(H,61,83)(H,62,80)(H,63,73)(H,64,74)(H,65,81)(H,66,82)(H,67,79)(H,68,78)(H,69,84)(H,75,76)/t34-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis


Bioorg Med Chem 21: 2413-7 (2013)


Article DOI: 10.1016/j.bmc.2013.01.036
BindingDB Entry DOI: 10.7270/Q20K29X2
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM26338
PNG
((2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1S/C41H51FN10O6/c1-24(2)19-33(49-35(53)23-48-38(56)34(20-25-9-4-3-5-10-25)52-37(55)26-14-16-28(42)17-15-26)40(58)50-31(13-8-18-46-41(44)45)39(57)51-32(36(43)54)21-27-22-47-30-12-7-6-11-29(27)30/h3-7,9-12,14-17,22,24,31-34,47H,8,13,18-21,23H2,1-2H3,(H2,43,54)(H,48,56)(H,49,53)(H,50,58)(H,51,57)(H,52,55)(H4,44,45,46)/t31-,32-,33-,34-/m0/s1
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n/an/a 7.10n/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
BindingDB Entry DOI: 10.7270/Q2K07586
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50432246
PNG
(CHEMBL2347510)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C56H79N13O16S2/c1-31(2)22-39(52(81)63-36(48(58)77)18-20-86-4)62-44(70)29-60-55(84)43(24-33-14-10-7-11-15-33)69(3)56(85)42(23-32-12-8-6-9-13-32)68-50(79)37(16-17-45(71)72)65-54(83)41(27-47(75)76)67-53(82)40(25-34-28-59-30-61-34)66-51(80)38(19-21-87-5)64-49(78)35(57)26-46(73)74/h6-15,28,30-31,35-43H,16-27,29,57H2,1-5H3,(H2,58,77)(H,59,61)(H,60,84)(H,62,70)(H,63,81)(H,64,78)(H,65,83)(H,66,80)(H,67,82)(H,68,79)(H,71,72)(H,73,74)(H,75,76)/t35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis


Bioorg Med Chem 21: 2413-7 (2013)


Article DOI: 10.1016/j.bmc.2013.01.036
BindingDB Entry DOI: 10.7270/Q20K29X2
More data for this
Ligand-Target Pair
NPFF2


(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
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 7.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of (D-[125I]Tyr1, MePhe3)-NPFF from NPFFR2 after 2 hrs


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


Article DOI: 10.1021/ml1002053
BindingDB Entry DOI: 10.7270/Q2K07586
More data for this
Ligand-Target Pair
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