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Compile Data Set for Download or QSAR

Found 18 hits of kd data for polymerid = 1991   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50049478
PNG
(1-{[(2R)-3-(benzyloxy)-1-{1-methanesulfonyl-1,2-di...)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CN(c3ccccc23)S(C)(=O)=O)CC1
Show InChI InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1
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n/an/an/a 0.140n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for binding affinity using [35S]-MK-0677 (800-1100 Ci/mmol), as radioligand having specific high activity


J Med Chem 41: 3103-27 (1998)


Article DOI: 10.1021/jm970342o
BindingDB Entry DOI: 10.7270/Q2D799KH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM19294
PNG
(2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-{5-[2-(1H-indo...)
Show SMILES COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1 |r|
Show InChI InChI=1S/C34H37N7O2/c1-34(2,35)33(42)38-30(18-24-20-37-29-11-7-5-9-27(24)29)32-40-39-31(41(32)21-22-12-15-25(43-3)16-13-22)17-14-23-19-36-28-10-6-4-8-26(23)28/h4-13,15-16,19-20,30,36-37H,14,17-18,21,35H2,1-3H3,(H,38,42)/t30-/m1/s1
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n/an/a 6 4n/an/an/a7.325



CNRS



Assay Description
Specific binding was determined by incubation of membranes from GHS-R1a transfected LLC cells with 125I-His9-ghrelin in the presence of increasing co...


J Med Chem 50: 5790-5806 (2007)


Article DOI: 10.1021/jm0704550
BindingDB Entry DOI: 10.7270/Q2HD7SZ4
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM19346
PNG
((R,S)-N-((R)-1-(5-(2-(1H-Indol-3-yl)ethyl)-4-(2,4-...)
Show SMILES COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CNCCN2)c(OC)c1 |r|
Show InChI InChI=1S/C36H40N8O3/c1-46-26-13-11-24(33(18-26)47-2)22-44-34(14-12-23-19-39-29-9-5-3-7-27(23)29)42-43-35(44)31(41-36(45)32-21-37-15-16-38-32)17-25-20-40-30-10-6-4-8-28(25)30/h3-11,13,18-20,31-32,37-40H,12,14-17,21-22H2,1-2H3,(H,41,45)/t31-,32?/m1/s1
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n/an/a 32 5n/an/an/an/an/a



CNRS



Assay Description
Specific binding was determined by incubation of membranes from GHS-R1a transfected LLC cells with 125I-His9-ghrelin in the presence of increasing co...


J Med Chem 50: 5790-5806 (2007)


Article DOI: 10.1021/jm0704550
BindingDB Entry DOI: 10.7270/Q2HD7SZ4
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM19308
PNG
((2S)-N-[(1R)-2-(1H-indol-3-yl)-1-{5-[2-(1H-indol-3...)
Show SMILES COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)cc1 |r|
Show InChI InChI=1S/C35H37N7O2/c1-44-26-15-12-23(13-16-26)22-42-33(17-14-24-20-37-29-9-4-2-7-27(24)29)40-41-34(42)32(39-35(43)31-11-6-18-36-31)19-25-21-38-30-10-5-3-8-28(25)30/h2-5,7-10,12-13,15-16,20-21,31-32,36-38H,6,11,14,17-19,22H2,1H3,(H,39,43)/t31-,32+/m0/s1
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n/an/a 9 6n/an/an/a7.325



CNRS



Assay Description
Specific binding was determined by incubation of membranes from GHS-R1a transfected LLC cells with 125I-His9-ghrelin in the presence of increasing co...


J Med Chem 50: 5790-5806 (2007)


Article DOI: 10.1021/jm0704550
BindingDB Entry DOI: 10.7270/Q2HD7SZ4
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM19309
PNG
((2R)-N-[(1R)-2-(1H-indol-3-yl)-1-{5-[2-(1H-indol-3...)
Show SMILES COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2)cc1 |r|
Show InChI InChI=1S/C35H37N7O2/c1-44-26-15-12-23(13-16-26)22-42-33(17-14-24-20-37-29-9-4-2-7-27(24)29)40-41-34(42)32(39-35(43)31-11-6-18-36-31)19-25-21-38-30-10-5-3-8-28(25)30/h2-5,7-10,12-13,15-16,20-21,31-32,36-38H,6,11,14,17-19,22H2,1H3,(H,39,43)/t31-,32-/m1/s1
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n/an/a 28 7n/an/an/a7.325



CNRS



Assay Description
Specific binding was determined by incubation of membranes from GHS-R1a transfected LLC cells with 125I-His9-ghrelin in the presence of increasing co...


J Med Chem 50: 5790-5806 (2007)


Article DOI: 10.1021/jm0704550
BindingDB Entry DOI: 10.7270/Q2HD7SZ4
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM19311
PNG
((2R)-N-[(1R)-2-(1H-indol-3-yl)-1-{4-[(4-methoxyphe...)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2)cc1 |r|
Show InChI InChI=1S/C33H36N6O2/c1-41-26-16-13-24(14-17-26)22-39-31(18-15-23-8-3-2-4-9-23)37-38-32(39)30(36-33(40)29-12-7-19-34-29)20-25-21-35-28-11-6-5-10-27(25)28/h2-6,8-11,13-14,16-17,21,29-30,34-35H,7,12,15,18-20,22H2,1H3,(H,36,40)/t29-,30-/m1/s1
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n/an/a 32 8n/an/an/a7.325



CNRS



Assay Description
Specific binding was determined by incubation of membranes from GHS-R1a transfected LLC cells with 125I-His9-ghrelin in the presence of increasing co...


J Med Chem 50: 5790-5806 (2007)


Article DOI: 10.1021/jm0704550
BindingDB Entry DOI: 10.7270/Q2HD7SZ4
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM19327
PNG
((2R)-N-[(1R)-2-(1H-indol-3-yl)-1-{5-[2-(1H-indol-3...)
Show SMILES COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCCN2)cc1 |r|
Show InChI InChI=1S/C36H39N7O2/c1-45-27-16-13-24(14-17-27)23-43-34(18-15-25-21-38-30-10-4-2-8-28(25)30)41-42-35(43)33(40-36(44)32-12-6-7-19-37-32)20-26-22-39-31-11-5-3-9-29(26)31/h2-5,8-11,13-14,16-17,21-22,32-33,37-39H,6-7,12,15,18-20,23H2,1H3,(H,40,44)/t32-,33-/m1/s1
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n/an/a 29 8n/an/an/an/an/a



CNRS



Assay Description
Specific binding was determined by incubation of membranes from GHS-R1a transfected LLC cells with 125I-His9-ghrelin in the presence of increasing co...


J Med Chem 50: 5790-5806 (2007)


Article DOI: 10.1021/jm0704550
BindingDB Entry DOI: 10.7270/Q2HD7SZ4
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM19322
PNG
((3S)-N-[(1R)-2-(1H-indol-3-yl)-1-{4-[(4-methoxyphe...)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCNC2)cc1 |r|
Show InChI InChI=1S/C34H38N6O2/c1-42-28-16-13-25(14-17-28)23-40-32(18-15-24-8-3-2-4-9-24)38-39-33(40)31(37-34(41)26-10-7-19-35-21-26)20-27-22-36-30-12-6-5-11-29(27)30/h2-6,8-9,11-14,16-17,22,26,31,35-36H,7,10,15,18-21,23H2,1H3,(H,37,41)/t26-,31+/m0/s1
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n/an/a 16 10n/an/an/a7.325



CNRS



Assay Description
Specific binding was determined by incubation of membranes from GHS-R1a transfected LLC cells with 125I-His9-ghrelin in the presence of increasing co...


J Med Chem 50: 5790-5806 (2007)


Article DOI: 10.1021/jm0704550
BindingDB Entry DOI: 10.7270/Q2HD7SZ4
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM19312
PNG
((2S)-N-[(1R)-1-{4-[(2,4-dimethoxyphenyl)methyl]-5-...)
Show SMILES COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)c(OC)c1 |r|
Show InChI InChI=1S/C36H39N7O3/c1-45-26-15-13-24(33(19-26)46-2)22-43-34(16-14-23-20-38-29-10-5-3-8-27(23)29)41-42-35(43)32(40-36(44)31-12-7-17-37-31)18-25-21-39-30-11-6-4-9-28(25)30/h3-6,8-11,13,15,19-21,31-32,37-39H,7,12,14,16-18,22H2,1-2H3,(H,40,44)/t31-,32+/m0/s1
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n/an/a 5.60 11n/an/an/a7.325



CNRS



Assay Description
Specific binding was determined by incubation of membranes from GHS-R1a transfected LLC cells with 125I-His9-ghrelin in the presence of increasing co...


J Med Chem 50: 5790-5806 (2007)


Article DOI: 10.1021/jm0704550
BindingDB Entry DOI: 10.7270/Q2HD7SZ4
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM19310
PNG
((2S)-N-[(1R)-2-(1H-indol-3-yl)-1-{4-[(4-methoxyphe...)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)cc1 |r|
Show InChI InChI=1S/C33H36N6O2/c1-41-26-16-13-24(14-17-26)22-39-31(18-15-23-8-3-2-4-9-23)37-38-32(39)30(36-33(40)29-12-7-19-34-29)20-25-21-35-28-11-6-5-10-27(25)28/h2-6,8-11,13-14,16-17,21,29-30,34-35H,7,12,15,18-20,22H2,1H3,(H,36,40)/t29-,30+/m0/s1
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n/an/a 9.5 13n/an/an/a7.325



CNRS



Assay Description
Specific binding was determined by incubation of membranes from GHS-R1a transfected LLC cells with 125I-His9-ghrelin in the presence of increasing co...


J Med Chem 50: 5790-5806 (2007)


Article DOI: 10.1021/jm0704550
BindingDB Entry DOI: 10.7270/Q2HD7SZ4
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM19325
PNG
(N-[(1R)-1-{4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1...)
Show SMILES COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCCN2)c(OC)c1 |r|
Show InChI InChI=1S/C37H41N7O3/c1-46-27-16-14-25(34(20-27)47-2)23-44-35(17-15-24-21-39-30-11-5-3-9-28(24)30)42-43-36(44)33(41-37(45)32-13-7-8-18-38-32)19-26-22-40-31-12-6-4-10-29(26)31/h3-6,9-12,14,16,20-22,32-33,38-40H,7-8,13,15,17-19,23H2,1-2H3,(H,41,45)/t32?,33-/m1/s1
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n/an/a 53 18n/an/an/an/an/a



CNRS



Assay Description
Specific binding was determined by incubation of membranes from GHS-R1a transfected LLC cells with 125I-His9-ghrelin in the presence of increasing co...


J Med Chem 50: 5790-5806 (2007)


Article DOI: 10.1021/jm0704550
BindingDB Entry DOI: 10.7270/Q2HD7SZ4
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM19296
PNG
(2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-{4-[(4-methoxy...)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1 |r|
Show InChI InChI=1S/C30H32N6O2/c1-38-24-14-11-22(12-15-24)20-36-28(16-13-21-7-3-2-4-8-21)34-35-30(36)27(33-29(37)18-31)17-23-19-32-26-10-6-5-9-25(23)26/h2-12,14-15,19,27,32H,13,16-18,20,31H2,1H3,(H,33,37)/t27-/m1/s1
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n/an/a 32 19n/an/an/a7.325



CNRS



Assay Description
Specific binding was determined by incubation of membranes from GHS-R1a transfected LLC cells with 125I-His9-ghrelin in the presence of increasing co...


J Med Chem 50: 5790-5806 (2007)


Article DOI: 10.1021/jm0704550
BindingDB Entry DOI: 10.7270/Q2HD7SZ4
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM19307
PNG
((2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-{4-[(4-me...)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C37H38N6O2/c1-45-30-19-16-28(17-20-30)25-43-35(21-18-26-10-4-2-5-11-26)41-42-36(43)34(23-29-24-39-33-15-9-8-14-31(29)33)40-37(44)32(38)22-27-12-6-3-7-13-27/h2-17,19-20,24,32,34,39H,18,21-23,25,38H2,1H3,(H,40,44)/t32-,34+/m0/s1
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n/an/a 175 24n/an/an/a7.325



CNRS



Assay Description
Specific binding was determined by incubation of membranes from GHS-R1a transfected LLC cells with 125I-His9-ghrelin in the presence of increasing co...


J Med Chem 50: 5790-5806 (2007)


Article DOI: 10.1021/jm0704550
BindingDB Entry DOI: 10.7270/Q2HD7SZ4
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM19326
PNG
((2S)-N-[(1R)-2-(1H-indol-3-yl)-1-{4-[(4-methoxyphe...)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2)cc1 |r|
Show InChI InChI=1S/C34H38N6O2/c1-42-27-17-14-25(15-18-27)23-40-32(19-16-24-9-3-2-4-10-24)38-39-33(40)31(37-34(41)30-13-7-8-20-35-30)21-26-22-36-29-12-6-5-11-28(26)29/h2-6,9-12,14-15,17-18,22,30-31,35-36H,7-8,13,16,19-21,23H2,1H3,(H,37,41)/t30-,31+/m0/s1
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n/an/a 11 27n/an/an/an/an/a



CNRS



Assay Description
Specific binding was determined by incubation of membranes from GHS-R1a transfected LLC cells with 125I-His9-ghrelin in the presence of increasing co...


J Med Chem 50: 5790-5806 (2007)


Article DOI: 10.1021/jm0704550
BindingDB Entry DOI: 10.7270/Q2HD7SZ4
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM19297
PNG
(2-amino-N-[(1R)-1-{4-[(2,4-dimethoxyphenyl)methyl]...)
Show SMILES COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)c(OC)c1 |r|
Show InChI InChI=1S/C33H35N7O3/c1-42-24-13-11-22(30(16-24)43-2)20-40-31(14-12-21-18-35-27-9-5-3-7-25(21)27)38-39-33(40)29(37-32(41)17-34)15-23-19-36-28-10-6-4-8-26(23)28/h3-11,13,16,18-19,29,35-36H,12,14-15,17,20,34H2,1-2H3,(H,37,41)/t29-/m1/s1
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n/an/a 38 27n/an/an/a7.325



CNRS



Assay Description
Specific binding was determined by incubation of membranes from GHS-R1a transfected LLC cells with 125I-His9-ghrelin in the presence of increasing co...


J Med Chem 50: 5790-5806 (2007)


Article DOI: 10.1021/jm0704550
BindingDB Entry DOI: 10.7270/Q2HD7SZ4
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM19313
PNG
((2S)-N-[(1R)-1-{4-[(2,4-dimethoxyphenyl)methyl]-5-...)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)c(OC)c1 |r|
Show InChI InChI=1S/C34H38N6O3/c1-42-26-16-15-24(31(20-26)43-2)22-40-32(17-14-23-9-4-3-5-10-23)38-39-33(40)30(37-34(41)29-13-8-18-35-29)19-25-21-36-28-12-7-6-11-27(25)28/h3-7,9-12,15-16,20-21,29-30,35-36H,8,13-14,17-19,22H2,1-2H3,(H,37,41)/t29-,30+/m0/s1
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n/an/a 44 32n/an/an/a7.325



CNRS



Assay Description
Specific binding was determined by incubation of membranes from GHS-R1a transfected LLC cells with 125I-His9-ghrelin in the presence of increasing co...


J Med Chem 50: 5790-5806 (2007)


Article DOI: 10.1021/jm0704550
BindingDB Entry DOI: 10.7270/Q2HD7SZ4
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM19349
PNG
(N-[(1R)-2-(1H-indol-3-yl)-1-{4-[(4-methoxyphenyl)m...)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCOCC2)cc1 |r|
Show InChI InChI=1S/C34H37N5O3/c1-41-28-14-11-25(12-15-28)23-39-32(16-13-24-7-3-2-4-8-24)37-38-33(39)31(36-34(40)26-17-19-42-20-18-26)21-27-22-35-30-10-6-5-9-29(27)30/h2-12,14-15,22,26,31,35H,13,16-21,23H2,1H3,(H,36,40)/t31-/m1/s1
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n/an/a 6 51n/an/an/an/an/a



CNRS



Assay Description
Specific binding was determined by incubation of membranes from GHS-R1a transfected LLC cells with 125I-His9-ghrelin in the presence of increasing co...


J Med Chem 50: 5790-5806 (2007)


Article DOI: 10.1021/jm0704550
BindingDB Entry DOI: 10.7270/Q2HD7SZ4
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM19328
PNG
((2R)-N-[(1R)-2-(1H-indol-3-yl)-1-{4-[(4-methoxyphe...)
Show SMILES COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCCN2)cc1 |r|
Show InChI InChI=1S/C34H38N6O2/c1-42-27-17-14-25(15-18-27)23-40-32(19-16-24-9-3-2-4-10-24)38-39-33(40)31(37-34(41)30-13-7-8-20-35-30)21-26-22-36-29-12-6-5-11-28(26)29/h2-6,9-12,14-15,17-18,22,30-31,35-36H,7-8,13,16,19-21,23H2,1H3,(H,37,41)/t30-,31-/m1/s1
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Article
PubMed
n/an/a 23 53n/an/an/an/an/a



CNRS



Assay Description
Specific binding was determined by incubation of membranes from GHS-R1a transfected LLC cells with 125I-His9-ghrelin in the presence of increasing co...


J Med Chem 50: 5790-5806 (2007)


Article DOI: 10.1021/jm0704550
BindingDB Entry DOI: 10.7270/Q2HD7SZ4
More data for this
Ligand-Target Pair