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Compile Data Set for Download or QSAR

Found 3777 hits with Last Name = 'tino' and Initial = 'ja'   
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
Motilin receptor


(Homo sapiens (Human))
BDBM50143028
PNG
(8'N-[1-[1-carbamoyl-3-phenyl-(1S)-propylcarbamoyl]...)
Show SMILES NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)C1CCC2(CCNCC2)n2n1c(=O)n(Cc1ccc3OCOc3c1)c2=O
Show InChI InChI=1S/C39H45N7O7/c40-34(47)29(14-11-26-7-3-1-4-8-26)42-35(48)30(15-12-27-9-5-2-6-10-27)43-36(49)31-17-18-39(19-21-41-22-20-39)46-38(51)44(37(50)45(31)46)24-28-13-16-32-33(23-28)53-25-52-32/h1-10,13,16,23,29-31,41H,11-12,14-15,17-22,24-25H2,(H2,40,47)(H,42,48)(H,43,49)/t29-,30-,31?/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human motilin receptor


J Med Chem 47: 1704-8 (2004)


Article DOI: 10.1021/jm0304865
BindingDB Entry DOI: 10.7270/Q2571CRC
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50143032
PNG
(8'N-[1-(1-carbamoyl-3-phenylpropylcarbamoyl)-3-phe...)
Show SMILES NC(=O)C(CCc1ccccc1)NC(=O)C(CCc1ccccc1)NC(=O)C1CCC2(CCNCC2)n2n1c(=O)n(Cc1ccc3OCOc3c1)c2=O
Show InChI InChI=1S/C39H45N7O7/c40-34(47)29(14-11-26-7-3-1-4-8-26)42-35(48)30(15-12-27-9-5-2-6-10-27)43-36(49)31-17-18-39(19-21-41-22-20-39)46-38(51)44(37(50)45(31)46)24-28-13-16-32-33(23-28)53-25-52-32/h1-10,13,16,23,29-31,41H,11-12,14-15,17-22,24-25H2,(H2,40,47)(H,42,48)(H,43,49)
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human motilin receptor


J Med Chem 47: 1704-8 (2004)


Article DOI: 10.1021/jm0304865
BindingDB Entry DOI: 10.7270/Q2571CRC
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15|
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor


Bioorg Med Chem Lett 11: 265-70 (2001)


BindingDB Entry DOI: 10.7270/Q2668CFZ
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50143038
PNG
(8'N-[1-[1-carbamoyl-3-phenyl-(1S)-propylcarbamoyl]...)
Show SMILES NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)C1C=CC2(CCNCC2)n2n1c(=O)n(Cc1ccc3OCOc3c1)c2=O |c:30|
Show InChI InChI=1S/C39H43N7O7/c40-34(47)29(14-11-26-7-3-1-4-8-26)42-35(48)30(15-12-27-9-5-2-6-10-27)43-36(49)31-17-18-39(19-21-41-22-20-39)46-38(51)44(37(50)45(31)46)24-28-13-16-32-33(23-28)53-25-52-32/h1-10,13,16-18,23,29-31,41H,11-12,14-15,19-22,24-25H2,(H2,40,47)(H,42,48)(H,43,49)/t29-,30-,31?/m0/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human motilin receptor


J Med Chem 47: 1704-8 (2004)


Article DOI: 10.1021/jm0304865
BindingDB Entry DOI: 10.7270/Q2571CRC
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50143039
PNG
(8'N-[1-[1-carbamoyl-3-phenyl-(1R)-propylcarbamoyl]...)
Show SMILES NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H](CCc1ccccc1)NC(=O)C1CCC2(CCNCC2)n2n1c(=O)n(Cc1ccc3OCOc3c1)c2=O
Show InChI InChI=1S/C39H45N7O7/c40-34(47)29(14-11-26-7-3-1-4-8-26)42-35(48)30(15-12-27-9-5-2-6-10-27)43-36(49)31-17-18-39(19-21-41-22-20-39)46-38(51)44(37(50)45(31)46)24-28-13-16-32-33(23-28)53-25-52-32/h1-10,13,16,23,29-31,41H,11-12,14-15,17-22,24-25H2,(H2,40,47)(H,42,48)(H,43,49)/t29-,30-,31?/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human motilin receptor


J Med Chem 47: 1704-8 (2004)


Article DOI: 10.1021/jm0304865
BindingDB Entry DOI: 10.7270/Q2571CRC
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50143037
PNG
(CHEMBL411576 | MOTILIN)
Show SMILES CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)Cc1ccccc1)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(C)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(O)=O)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCSC)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(O)=O)C(=O)NC(CCCCN)C(=O)NC(CCC(O)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(N)=O)C(O)=O
Show InChI InChI=1S/C120H188N34O35S/c1-9-64(6)97(152-114(184)86-31-22-53-154(86)117(187)96(63(4)5)151-99(169)70(123)56-66-23-12-10-13-24-66)115(185)150-84(57-67-25-14-11-15-26-67)113(183)153-98(65(7)155)116(186)149-83(58-68-32-34-69(156)35-33-68)101(171)135-60-91(161)136-75(39-45-93(163)164)105(175)147-82(55-62(2)3)111(181)145-77(37-43-88(125)158)106(176)140-73(29-20-51-132-119(128)129)103(173)146-80(48-54-190-8)110(180)142-76(36-42-87(124)157)107(177)144-79(41-47-95(167)168)108(178)139-72(28-17-19-50-122)102(172)143-78(40-46-94(165)166)109(179)141-74(30-21-52-133-120(130)131)104(174)148-85(59-90(127)160)112(182)138-71(27-16-18-49-121)100(170)134-61-92(162)137-81(118(188)189)38-44-89(126)159/h10-15,23-26,32-35,62-65,70-86,96-98,155-156H,9,16-22,27-31,36-61,121-123H2,1-8H3,(H2,124,157)(H2,125,158)(H2,126,159)(H2,127,160)(H,134,170)(H,135,171)(H,136,161)(H,137,162)(H,138,182)(H,139,178)(H,140,176)(H,141,179)(H,142,180)(H,143,172)(H,144,177)(H,145,181)(H,146,173)(H,147,175)(H,148,174)(H,149,186)(H,150,185)(H,151,169)(H,152,184)(H,153,183)(H,163,164)(H,165,166)(H,167,168)(H,188,189)(H4,128,129,132)(H4,130,131,133)
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3.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human motilin receptor


J Med Chem 47: 1704-8 (2004)


Article DOI: 10.1021/jm0304865
BindingDB Entry DOI: 10.7270/Q2571CRC
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50344952
PNG
((2R,3S,4R,5R,8R,9S,10S,11R,12S)-5-ethyl-11-((2S,3R...)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(C[C@@H](C)O2)OC)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)CC)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@H]1C |wU:24.24,8.8,29.33,36.38,6.6,20.21,2.1,12.12,26.27,wD:22.23,10.9,30.32,45.48,12.18,43.46,47.51,15.15,c:42,(6.35,-6.68,;6.37,-5.14,;7.71,-4.39,;7.7,-5.93,;9.03,-6.7,;9.01,-8.24,;10.37,-5.93,;11.7,-6.7,;10.37,-4.39,;11.7,-5.16,;13.03,-5.93,;13.03,-7.47,;14.35,-8.24,;13.56,-9.57,;15.69,-7.47,;15.69,-5.95,;17.02,-5.16,;14.36,-5.16,;15.1,-9.57,;16.64,-9.57,;11.71,-3.64,;13.04,-4.42,;11.72,-2.1,;13.05,-1.34,;14.38,-.56,;15.71,-1.31,;17.04,-.56,;18.37,-1.33,;17.04,.98,;15.71,1.77,;14.38,.98,;13.05,1.75,;15.71,3.31,;17.04,4.08,;14.38,4.08,;14.38,5.62,;10.39,-1.31,;11.72,-.54,;10.39,.23,;9.06,1,;9.08,2.54,;7.73,.23,;8.82,-.85,;7.72,-1.31,;6.38,-.54,;6.39,-2.08,;5.06,-1.29,;6.38,-3.62,;5.04,-4.35,)|
Show InChI InChI=1S/C38H67NO10/c1-14-28-23(6)30(40)24(7)32-20(3)17-38(11,49-32)34(48-36-31(41)27(39(12)15-2)16-21(4)45-36)25(8)33(26(9)35(42)46-28)47-29-19-37(10,43-13)18-22(5)44-29/h21-31,33-34,36,40-41H,14-19H2,1-13H3/t21-,22-,23+,24-,25+,26-,27+,28-,29+,30+,31-,33+,34-,36+,37+,38-/m1/s1
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3.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human motilin receptor


J Med Chem 47: 1704-8 (2004)


Article DOI: 10.1021/jm0304865
BindingDB Entry DOI: 10.7270/Q2571CRC
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50371684
PNG
(CHEMBL270666)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](COc1ccccc1O)CC#N
Show InChI InChI=1S/C24H29N7O4/c1-24(2,26)23(33)27-19(16-34-14-17-8-4-3-5-9-17)22-28-29-30-31(22)18(12-13-25)15-35-21-11-7-6-10-20(21)32/h3-11,18-19,32H,12,14-16,26H2,1-2H3,(H,27,33)/t18-,19-/m1/s1
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5.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GHS receptor expressed in H4 glioma cells


Bioorg Med Chem Lett 18: 2067-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.100
BindingDB Entry DOI: 10.7270/Q21G0N4D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50371688
PNG
(CHEMBL404545)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](COc1ccccc1)CC#N
Show InChI InChI=1S/C24H29N7O3/c1-24(2,26)23(32)27-21(17-33-15-18-9-5-3-6-10-18)22-28-29-30-31(22)19(13-14-25)16-34-20-11-7-4-8-12-20/h3-12,19,21H,13,15-17,26H2,1-2H3,(H,27,32)/t19-,21-/m1/s1
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7.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GHS receptor expressed in H4 glioma cells


Bioorg Med Chem Lett 18: 2067-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.100
BindingDB Entry DOI: 10.7270/Q21G0N4D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50371697
PNG
(CHEMBL404336)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C(CC#N)\C=C\c1ccccc1 |w:22.24|
Show InChI InChI=1S/C25H29N7O2/c1-25(2,27)24(33)28-22(18-34-17-20-11-7-4-8-12-20)23-29-30-31-32(23)21(15-16-26)14-13-19-9-5-3-6-10-19/h3-14,21-22H,15,17-18,27H2,1-2H3,(H,28,33)/b14-13+/t21?,22-/m1/s1
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12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GHS receptor expressed in H4 glioma cells


Bioorg Med Chem Lett 18: 2067-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.100
BindingDB Entry DOI: 10.7270/Q21G0N4D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50371689
PNG
(CHEMBL256235)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C(COc1ccccc1F)CC#N |w:22.34|
Show InChI InChI=1S/C24H28FN7O3/c1-24(2,27)23(33)28-20(16-34-14-17-8-4-3-5-9-17)22-29-30-31-32(22)18(12-13-26)15-35-21-11-7-6-10-19(21)25/h3-11,18,20H,12,14-16,27H2,1-2H3,(H,28,33)/t18?,20-/m1/s1
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18n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GHS receptor expressed in H4 glioma cells


Bioorg Med Chem Lett 18: 2067-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.100
BindingDB Entry DOI: 10.7270/Q21G0N4D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50284925
PNG
(CHEMBL288759 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@](C)(O)C(C)(C)C
Show InChI InChI=1S/C32H49N3O6/c1-30(2,3)32(7,40)28(38)34-24(18-22-14-10-8-11-15-22)26(36)20-33-21-27(37)25(19-23-16-12-9-13-17-23)35-29(39)41-31(4,5)6/h8-17,24-27,33,36-37,40H,18-21H2,1-7H3,(H,34,38)(H,35,39)/t24-,25-,26+,27+,32+/m0/s1
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24n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against HIV protease was determined


Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50264523
PNG
((S)-N-benzyl-2-(3-chlorophenoxy)-N-((R)-pyrrolidin...)
Show SMILES C[C@H](Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)Cc1ccccc1 |r|
Show InChI InChI=1S/C21H25ClN2O2/c1-16(26-20-11-5-9-18(22)13-20)21(25)24(15-19-10-6-12-23-19)14-17-7-3-2-4-8-17/h2-5,7-9,11,13,16,19,23H,6,10,12,14-15H2,1H3/t16-,19+/m0/s1
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30n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to GHSR (unknown origin)


Bioorg Med Chem Lett 18: 5083-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.120
BindingDB Entry DOI: 10.7270/Q2V69JF9
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50264552
PNG
((S)-2-(3-Chloro-phenoxy)-N-(2-methyl-benzyl)-N-(R)...)
Show SMILES C[C@H](Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)Cc1ccccc1C |r|
Show InChI InChI=1S/C22H27ClN2O2/c1-16-7-3-4-8-18(16)14-25(15-20-10-6-12-24-20)22(26)17(2)27-21-11-5-9-19(23)13-21/h3-5,7-9,11,13,17,20,24H,6,10,12,14-15H2,1-2H3/t17-,20+/m0/s1
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30n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to GHSR (unknown origin)


Bioorg Med Chem Lett 18: 5083-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.120
BindingDB Entry DOI: 10.7270/Q2V69JF9
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50371686
PNG
(CHEMBL271876)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](COc1ccccn1)CC#N
Show InChI InChI=1S/C23H28N8O3/c1-23(2,25)22(32)27-19(16-33-14-17-8-4-3-5-9-17)21-28-29-30-31(21)18(11-12-24)15-34-20-10-6-7-13-26-20/h3-10,13,18-19H,11,14-16,25H2,1-2H3,(H,27,32)/t18-,19-/m1/s1
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40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GHS receptor expressed in H4 glioma cells


Bioorg Med Chem Lett 18: 2067-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.100
BindingDB Entry DOI: 10.7270/Q21G0N4D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50371695
PNG
(CHEMBL403180)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C(CCc1ccccc1)CC#N |w:22.33|
Show InChI InChI=1S/C25H31N7O2/c1-25(2,27)24(33)28-22(18-34-17-20-11-7-4-8-12-20)23-29-30-31-32(23)21(15-16-26)14-13-19-9-5-3-6-10-19/h3-12,21-22H,13-15,17-18,27H2,1-2H3,(H,28,33)/t21?,22-/m1/s1
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63n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GHS receptor expressed in H4 glioma cells


Bioorg Med Chem Lett 18: 2067-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.100
BindingDB Entry DOI: 10.7270/Q21G0N4D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50264357
PNG
(2-(3-Chloro-phenoxy)-N-(2-methyl-benzyl)-N-(R)-1-p...)
Show SMILES CC(Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)Cc1ccccc1C |r|
Show InChI InChI=1S/C22H27ClN2O2/c1-16-7-3-4-8-18(16)14-25(15-20-10-6-12-24-20)22(26)17(2)27-21-11-5-9-19(23)13-21/h3-5,7-9,11,13,17,20,24H,6,10,12,14-15H2,1-2H3/t17?,20-/m1/s1
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90n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to GHSR (unknown origin)


Bioorg Med Chem Lett 18: 5083-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.120
BindingDB Entry DOI: 10.7270/Q2V69JF9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM914
PNG
(Aminodiol deriv. 9a | BMS-186318 analog 1 | [(S,R)...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease.


Bioorg Med Chem Lett 5: 1729-1734 (1995)


Article DOI: 10.1016/0960-894X(95)00293-3
BindingDB Entry DOI: 10.7270/Q2RN37TS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ghrelin receptor


(Homo sapiens (Human))
BDBM50222142
PNG
((S,E)-2-amino-N-(2-(benzyloxy)-1-(1-cinnamyl-1H-te...)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C\C=C\c1ccccc1
Show InChI InChI=1S/C23H28N6O2/c1-23(2,24)22(30)25-20(17-31-16-19-12-7-4-8-13-19)21-26-27-28-29(21)15-9-14-18-10-5-3-6-11-18/h3-14,20H,15-17,24H2,1-2H3,(H,25,30)/b14-9+/t20-/m1/s1
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190n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Ghrelin from human GHSR1a after 1 hr


Bioorg Med Chem Lett 17: 5928-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.099
BindingDB Entry DOI: 10.7270/Q28P607D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50371687
PNG
(CHEMBL272085)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](COc1ccccc1)CC#N
Show InChI InChI=1S/C24H29N7O3/c1-24(2,26)23(32)27-21(17-33-15-18-9-5-3-6-10-18)22-28-29-30-31(22)19(13-14-25)16-34-20-11-7-4-8-12-20/h3-12,19,21H,13,15-17,26H2,1-2H3,(H,27,32)/t19-,21+/m0/s1
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197n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GHS receptor expressed in H4 glioma cells


Bioorg Med Chem Lett 18: 2067-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.100
BindingDB Entry DOI: 10.7270/Q21G0N4D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50222164
PNG
((S)-2-amino-N-(2-(benzyloxy)-1-(1-(3-phenylpropyl)...)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCc1ccccc1
Show InChI InChI=1S/C23H30N6O2/c1-23(2,24)22(30)25-20(17-31-16-19-12-7-4-8-13-19)21-26-27-28-29(21)15-9-14-18-10-5-3-6-11-18/h3-8,10-13,20H,9,14-17,24H2,1-2H3,(H,25,30)/t20-/m1/s1
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200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Ghrelin from human GHSR1a after 1 hr


Bioorg Med Chem Lett 17: 5928-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.099
BindingDB Entry DOI: 10.7270/Q28P607D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50222164
PNG
((S)-2-amino-N-(2-(benzyloxy)-1-(1-(3-phenylpropyl)...)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCc1ccccc1
Show InChI InChI=1S/C23H30N6O2/c1-23(2,24)22(30)25-20(17-31-16-19-12-7-4-8-13-19)21-26-27-28-29(21)15-9-14-18-10-5-3-6-11-18/h3-8,10-13,20H,9,14-17,24H2,1-2H3,(H,25,30)/t20-/m1/s1
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200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GHS receptor expressed in H4 glioma cells


Bioorg Med Chem Lett 18: 2067-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.100
BindingDB Entry DOI: 10.7270/Q21G0N4D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50371683
PNG
(CHEMBL410060)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](COc1ccccc1O)CC#N
Show InChI InChI=1S/C24H29N7O4/c1-24(2,26)23(33)27-19(16-34-14-17-8-4-3-5-9-17)22-28-29-30-31(22)18(12-13-25)15-35-21-11-7-6-10-20(21)32/h3-11,18-19,32H,12,14-16,26H2,1-2H3,(H,27,33)/t18-,19+/m0/s1
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240n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GHS receptor expressed in H4 glioma cells


Bioorg Med Chem Lett 18: 2067-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.100
BindingDB Entry DOI: 10.7270/Q21G0N4D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50264521
PNG
((S)-N-(4-acetamidophenyl)-2-(3-chlorophenoxy)-N-((...)
Show SMILES C[C@H](Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)c1ccc(NC(C)=O)cc1 |r|
Show InChI InChI=1S/C22H26ClN3O3/c1-15(29-21-7-3-5-17(23)13-21)22(28)26(14-19-6-4-12-24-19)20-10-8-18(9-11-20)25-16(2)27/h3,5,7-11,13,15,19,24H,4,6,12,14H2,1-2H3,(H,25,27)/t15-,19+/m0/s1
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250n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to GHSR (unknown origin)


Bioorg Med Chem Lett 18: 5083-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.120
BindingDB Entry DOI: 10.7270/Q2V69JF9
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50264486
PNG
(CHEMBL489401 | N-(4-acetamidophenyl)-2-(3-chloroph...)
Show SMILES CC(Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)c1ccc(NC(C)=O)cc1 |r|
Show InChI InChI=1S/C22H26ClN3O3/c1-15(29-21-7-3-5-17(23)13-21)22(28)26(14-19-6-4-12-24-19)20-10-8-18(9-11-20)25-16(2)27/h3,5,7-11,13,15,19,24H,4,6,12,14H2,1-2H3,(H,25,27)/t15?,19-/m1/s1
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260n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to GHSR (unknown origin)


Bioorg Med Chem Lett 18: 5083-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.120
BindingDB Entry DOI: 10.7270/Q2V69JF9
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50371693
PNG
(CHEMBL402086)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CC(Cc1ccccc1)C#N |w:23.24|
Show InChI InChI=1S/C24H29N7O2/c1-24(2,26)23(32)27-21(17-33-16-19-11-7-4-8-12-19)22-28-29-30-31(22)15-20(14-25)13-18-9-5-3-6-10-18/h3-12,20-21H,13,15-17,26H2,1-2H3,(H,27,32)/t20?,21-/m1/s1
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298n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GHS receptor expressed in H4 glioma cells


Bioorg Med Chem Lett 18: 2067-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.100
BindingDB Entry DOI: 10.7270/Q21G0N4D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50264256
PNG
(CHEMBL489370 | N-benzyl-2-(3-chlorophenoxy)-N-((R)...)
Show SMILES CC(Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)Cc1ccccc1 |r|
Show InChI InChI=1S/C21H25ClN2O2/c1-16(26-20-11-5-9-18(22)13-20)21(25)24(15-19-10-6-12-23-19)14-17-7-3-2-4-8-17/h2-5,7-9,11,13,16,19,23H,6,10,12,14-15H2,1H3/t16?,19-/m1/s1
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300n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to GHSR (unknown origin)


Bioorg Med Chem Lett 18: 5083-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.120
BindingDB Entry DOI: 10.7270/Q2V69JF9
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50222147
PNG
((S)-benzyl 5-(5-(1-(2-amino-2-methylpropanamido)-2...)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCCCNC(=O)OCc1ccccc1
Show InChI InChI=1S/C27H37N7O4/c1-27(2,28)25(35)30-23(20-37-18-21-12-6-3-7-13-21)24-31-32-33-34(24)17-11-5-10-16-29-26(36)38-19-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,5,10-11,16-20,28H2,1-2H3,(H,29,36)(H,30,35)/t23-/m1/s1
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320n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Ghrelin from human GHSR1a after 1 hr


Bioorg Med Chem Lett 17: 5928-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.099
BindingDB Entry DOI: 10.7270/Q28P607D
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141931
PNG
((R)-[(2S,3S)-3-[4-(5-Biphenyl-4-ylmethyl-2-ethyl-2...)
Show SMILES CCn1nc(Cc2ccc(cc2)-c2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](C2CCCCC2)C(O)=O)CC1
Show InChI InChI=1S/C42H51FN4O2/c1-2-47-40(26-38(44-47)24-30-16-18-32(19-17-30)31-10-5-3-6-11-31)33-20-22-45(23-21-33)27-36-28-46(29-39(36)35-14-9-15-37(43)25-35)41(42(48)49)34-12-7-4-8-13-34/h3,5-6,9-11,14-19,25-26,33-34,36,39,41H,2,4,7-8,12-13,20-24,27-29H2,1H3,(H,48,49)/t36-,39+,41+/m0/s1
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400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50371696
PNG
(CHEMBL271082)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(n1)C(CC#N)\C=C\c1ccccc1 |w:22.24|
Show InChI InChI=1S/C25H29N7O2/c1-25(2,27)24(33)28-22(18-34-17-20-11-7-4-8-12-20)23-29-31-32(30-23)21(15-16-26)14-13-19-9-5-3-6-10-19/h3-14,21-22H,15,17-18,27H2,1-2H3,(H,28,33)/b14-13+/t21?,22-/m1/s1
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453n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GHS receptor expressed in H4 glioma cells


Bioorg Med Chem Lett 18: 2067-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.100
BindingDB Entry DOI: 10.7270/Q21G0N4D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50222136
PNG
(CHEMBL235793 | methyl 2-(5-((S)-1-(2-amino-2-methy...)
Show SMILES COC(=O)C(c1ccccc1)n1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N |w:4.3|
Show InChI InChI=1S/C23H28N6O4/c1-23(2,24)22(31)25-18(15-33-14-16-10-6-4-7-11-16)20-26-27-28-29(20)19(21(30)32-3)17-12-8-5-9-13-17/h4-13,18-19H,14-15,24H2,1-3H3,(H,25,31)/t18-,19?/m1/s1
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470n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Ghrelin from human GHSR1a after 1 hr


Bioorg Med Chem Lett 17: 5928-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.099
BindingDB Entry DOI: 10.7270/Q28P607D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50371685
PNG
(CHEMBL270876)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](COc1ccccn1)CC#N
Show InChI InChI=1S/C23H28N8O3/c1-23(2,25)22(32)27-19(16-33-14-17-8-4-3-5-9-17)21-28-29-30-31(21)18(11-12-24)15-34-20-10-6-7-13-26-20/h3-10,13,18-19H,11,14-16,25H2,1-2H3,(H,27,32)/t18-,19+/m0/s1
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503n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GHS receptor expressed in H4 glioma cells


Bioorg Med Chem Lett 18: 2067-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.100
BindingDB Entry DOI: 10.7270/Q21G0N4D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50371691
PNG
(CHEMBL270851)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC(C#N)c1ccccc1 |w:24.25|
Show InChI InChI=1S/C24H29N7O2/c1-24(2,26)23(32)27-21(17-33-16-18-9-5-3-6-10-18)22-28-29-30-31(22)14-13-20(15-25)19-11-7-4-8-12-19/h3-12,20-21H,13-14,16-17,26H2,1-2H3,(H,27,32)/t20?,21-/m1/s1
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611n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GHS receptor expressed in H4 glioma cells


Bioorg Med Chem Lett 18: 2067-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.100
BindingDB Entry DOI: 10.7270/Q21G0N4D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50371689
PNG
(CHEMBL256235)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C(COc1ccccc1F)CC#N |w:22.34|
Show InChI InChI=1S/C24H28FN7O3/c1-24(2,27)23(33)28-20(16-34-14-17-8-4-3-5-9-17)22-29-30-31-32(22)18(12-13-26)15-35-21-11-7-6-10-19(21)25/h3-11,18,20H,12,14-16,27H2,1-2H3,(H,28,33)/t18?,20-/m1/s1
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696n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GHS receptor expressed in H4 glioma cells


Bioorg Med Chem Lett 18: 2067-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.100
BindingDB Entry DOI: 10.7270/Q21G0N4D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50371697
PNG
(CHEMBL404336)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C(CC#N)\C=C\c1ccccc1 |w:22.24|
Show InChI InChI=1S/C25H29N7O2/c1-25(2,27)24(33)28-22(18-34-17-20-11-7-4-8-12-20)23-29-30-31-32(23)21(15-16-26)14-13-19-9-5-3-6-10-19/h3-14,21-22H,15,17-18,27H2,1-2H3,(H,28,33)/b14-13+/t21?,22-/m1/s1
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737n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GHS receptor expressed in H4 glioma cells


Bioorg Med Chem Lett 18: 2067-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.100
BindingDB Entry DOI: 10.7270/Q21G0N4D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50222157
PNG
(2-amino-N-{(S)-2-benzyloxy-1-[1-(2-phenethylcarbam...)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC(=O)NCCc1ccccc1
Show InChI InChI=1S/C25H33N7O3/c1-25(2,26)24(34)28-21(18-35-17-20-11-7-4-8-12-20)23-29-30-31-32(23)16-14-22(33)27-15-13-19-9-5-3-6-10-19/h3-12,21H,13-18,26H2,1-2H3,(H,27,33)(H,28,34)/t21-/m1/s1
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780n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Ghrelin from human GHSR1a after 1 hr


Bioorg Med Chem Lett 17: 5928-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.099
BindingDB Entry DOI: 10.7270/Q28P607D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50222166
PNG
(2-amino-N-((S)-2-benzyloxy-1-{1-[2-(3-phenyl-propy...)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC(=O)NCCCc1ccccc1
Show InChI InChI=1S/C26H35N7O3/c1-26(2,27)25(35)29-22(19-36-18-21-12-7-4-8-13-21)24-30-31-32-33(24)17-15-23(34)28-16-9-14-20-10-5-3-6-11-20/h3-8,10-13,22H,9,14-19,27H2,1-2H3,(H,28,34)(H,29,35)/t22-/m1/s1
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820n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Ghrelin from human GHSR1a after 1 hr


Bioorg Med Chem Lett 17: 5928-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.099
BindingDB Entry DOI: 10.7270/Q28P607D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50222162
PNG
((S)-2-amino-N-(2-(benzyloxy)-1-(1-(2-(1-(methylsul...)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCc1cc2ccccc2n1S(C)(=O)=O
Show InChI InChI=1S/C25H31N7O4S/c1-25(2,26)24(33)27-21(17-36-16-18-9-5-4-6-10-18)23-28-29-30-31(23)14-13-20-15-19-11-7-8-12-22(19)32(20)37(3,34)35/h4-12,15,21H,13-14,16-17,26H2,1-3H3,(H,27,33)/t21-/m1/s1
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970n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Ghrelin from human GHSR1a after 1 hr


Bioorg Med Chem Lett 17: 5928-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.099
BindingDB Entry DOI: 10.7270/Q28P607D
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141911
PNG
((R)-2-[(2S,3S)-3-{4-[5-(4-Cyano-benzyl)-2-ethyl-2H...)
Show SMILES CCn1nc(Cc2ccc(cc2)C#N)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show InChI InChI=1S/C35H44FN5O2/c1-5-41-32(19-30(38-41)17-24-9-11-25(20-37)12-10-24)26-13-15-39(16-14-26)21-28-22-40(33(34(42)43)35(2,3)4)23-31(28)27-7-6-8-29(36)18-27/h6-12,18-19,26,28,31,33H,5,13-17,21-23H2,1-4H3,(H,42,43)/t28-,31+,33-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50222167
PNG
(2-amino-N-{(S)-1-[1-(2-benzylcarbamoyl-ethyl)-1H-t...)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCC(=O)NCc1ccccc1
Show InChI InChI=1S/C24H31N7O3/c1-24(2,25)23(33)27-20(17-34-16-19-11-7-4-8-12-19)22-28-29-30-31(22)14-13-21(32)26-15-18-9-5-3-6-10-18/h3-12,20H,13-17,25H2,1-2H3,(H,26,32)(H,27,33)/t20-/m1/s1
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1.07E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Ghrelin from human GHSR1a after 1 hr


Bioorg Med Chem Lett 17: 5928-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.099
BindingDB Entry DOI: 10.7270/Q28P607D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50222173
PNG
((S)-2-amino-N-(2-(benzyloxy)-1-(2-(2-(1-(methylsul...)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn(CCc2cc3ccccc3n2S(C)(=O)=O)n1
Show InChI InChI=1S/C25H31N7O4S/c1-25(2,26)24(33)27-21(17-36-16-18-9-5-4-6-10-18)23-28-30-31(29-23)14-13-20-15-19-11-7-8-12-22(19)32(20)37(3,34)35/h4-12,15,21H,13-14,16-17,26H2,1-3H3,(H,27,33)/t21-/m1/s1
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1.27E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Ghrelin from human GHSR1a after 1 hr


Bioorg Med Chem Lett 17: 5928-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.099
BindingDB Entry DOI: 10.7270/Q28P607D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50222150
PNG
(2-amino-N-{(R)-1-[1-(2-butylcarbamoyl-ethyl)-1H-te...)
Show SMILES CCCCNC(=O)CCn1nnnc1[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N
Show InChI InChI=1S/C21H33N7O2/c1-4-5-14-23-18(29)13-15-28-19(25-26-27-28)17(24-20(30)21(2,3)22)12-11-16-9-7-6-8-10-16/h6-10,17H,4-5,11-15,22H2,1-3H3,(H,23,29)(H,24,30)/t17-/m1/s1
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1.37E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Ghrelin from human GHSR1a after 1 hr


Bioorg Med Chem Lett 17: 5928-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.099
BindingDB Entry DOI: 10.7270/Q28P607D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50371695
PNG
(CHEMBL403180)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1C(CCc1ccccc1)CC#N |w:22.33|
Show InChI InChI=1S/C25H31N7O2/c1-25(2,27)24(33)28-22(18-34-17-20-11-7-4-8-12-20)23-29-30-31-32(23)21(15-16-26)14-13-19-9-5-3-6-10-19/h3-12,21-22H,13-15,17-18,27H2,1-2H3,(H,28,33)/t21?,22-/m1/s1
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1.38E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at human GHS receptor expressed in H4 glioma cells


Bioorg Med Chem Lett 18: 2067-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.100
BindingDB Entry DOI: 10.7270/Q21G0N4D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50222151
PNG
(2-amino-N-((S)-2-(benzyloxy)-1-(1-((1-(methylsulfo...)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CC1CN(c2ccccc12)S(C)(=O)=O |w:23.24|
Show InChI InChI=1S/C24H31N7O4S/c1-24(2,25)23(32)26-20(16-35-15-17-9-5-4-6-10-17)22-27-28-29-30(22)13-18-14-31(36(3,33)34)21-12-8-7-11-19(18)21/h4-12,18,20H,13-16,25H2,1-3H3,(H,26,32)/t18?,20-/m1/s1
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1.59E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Ghrelin from human GHSR1a after 1 hr


Bioorg Med Chem Lett 17: 5928-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.099
BindingDB Entry DOI: 10.7270/Q28P607D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50222161
PNG
((S)-2-amino-N-(2-(benzyloxy)-1-(1-(3-(2-(N-methylm...)
Show SMILES CN(c1ccccc1CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N)S(C)(=O)=O
Show InChI InChI=1S/C25H35N7O4S/c1-25(2,26)24(33)27-21(18-36-17-19-11-6-5-7-12-19)23-28-29-30-32(23)16-10-14-20-13-8-9-15-22(20)31(3)37(4,34)35/h5-9,11-13,15,21H,10,14,16-18,26H2,1-4H3,(H,27,33)/t21-/m1/s1
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1.72E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Ghrelin from human GHSR1a after 1 hr


Bioorg Med Chem Lett 17: 5928-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.099
BindingDB Entry DOI: 10.7270/Q28P607D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50222146
PNG
((S)-4-(5-(1-(2-amino-2-methylpropanamido)-2-(benzy...)
Show SMILES CCCCNC(=O)CCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
Show InChI InChI=1S/C22H35N7O3/c1-4-5-13-24-19(30)12-9-14-29-20(26-27-28-29)18(25-21(31)22(2,3)23)16-32-15-17-10-7-6-8-11-17/h6-8,10-11,18H,4-5,9,12-16,23H2,1-3H3,(H,24,30)(H,25,31)/t18-/m1/s1
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1.78E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Ghrelin from human GHSR1a after 1 hr


Bioorg Med Chem Lett 17: 5928-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.099
BindingDB Entry DOI: 10.7270/Q28P607D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50222153
PNG
((S)-2-amino-N-(1-(1-benzyl-1H-tetrazol-5-yl)-2-(be...)
Show SMILES CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1ccccc1
Show InChI InChI=1S/C21H26N6O2/c1-21(2,22)20(28)23-18(15-29-14-17-11-7-4-8-12-17)19-24-25-26-27(19)13-16-9-5-3-6-10-16/h3-12,18H,13-15,22H2,1-2H3,(H,23,28)/t18-/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Ghrelin from human GHSR1a after 1 hr


Bioorg Med Chem Lett 17: 5928-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.099
BindingDB Entry DOI: 10.7270/Q28P607D
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50141908
PNG
((R)-2-[(2S,3S)-3-{4-[5-(4-tert-Butyl-benzyl)-2-eth...)
Show SMILES CCn1nc(Cc2ccc(cc2)C(C)(C)C)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
Show InChI InChI=1S/C38H53FN4O2/c1-8-43-34(22-32(40-43)20-26-12-14-30(15-13-26)37(2,3)4)27-16-18-41(19-17-27)23-29-24-42(35(36(44)45)38(5,6)7)25-33(29)28-10-9-11-31(39)21-28/h9-15,21-22,27,29,33,35H,8,16-20,23-25H2,1-7H3,(H,44,45)/t29-,33+,35-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1


Bioorg Med Chem Lett 14: 947-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50222165
PNG
(2-amino-N-{(S)-2-benzyloxy-1-[1-(2-butylcarbamoyl-...)
Show SMILES CCCCNC(=O)CCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
Show InChI InChI=1S/C21H33N7O3/c1-4-5-12-23-18(29)11-13-28-19(25-26-27-28)17(24-20(30)21(2,3)22)15-31-14-16-9-7-6-8-10-16/h6-10,17H,4-5,11-15,22H2,1-3H3,(H,23,29)(H,24,30)/t17-/m1/s1
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2.19E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]Ghrelin from human GHSR1a after 1 hr


Bioorg Med Chem Lett 17: 5928-33 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.099
BindingDB Entry DOI: 10.7270/Q28P607D
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50264524
PNG
((R)-2-(3-Chloro-phenoxy)-N-(2-methyl-benzyl)-N-(R)...)
Show SMILES C[C@@H](Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)Cc1ccccc1C |r|
Show InChI InChI=1S/C22H27ClN2O2/c1-16-7-3-4-8-18(16)14-25(15-20-10-6-12-24-20)22(26)17(2)27-21-11-5-9-19(23)13-21/h3-5,7-9,11,13,17,20,24H,6,10,12,14-15H2,1-2H3/t17-,20-/m1/s1
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2.20E+3n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to GHSR (unknown origin)


Bioorg Med Chem Lett 18: 5083-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.120
BindingDB Entry DOI: 10.7270/Q2V69JF9
More data for this
Ligand-Target Pair
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