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Compile Data Set for Download or QSAR

Found 261 hits with Last Name = 'warren' and Initial = 'va'   
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
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216671
PNG
(CHEMBL247828 | tert-butyl (R)-1-((R)-1-isopropyl-2...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C28H34F3N3O5/c1-17(2)34-22-12-8-6-10-18(22)14-15-20(25(34)36)32-24(35)21(33-26(37)39-27(3,4)5)16-19-11-7-9-13-23(19)38-28(29,30)31/h6-13,17,20-21H,14-16H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human inactive state Nav1.7 by whole cell electrophysiology


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50267262
PNG
((4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(=O)CCCCCCCBr)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:171.183,157.163,150.152,111.120,107.109,78.87,60.67,45.52,36.43,17.17,89.96,131.140,4.4,wD:163.171,141.149,122.129,69.76,54.58,29.29,22.21,8.13,212.216,224.230,228.233,182.199,198.205,98.105,(40.77,-32.54,;40.37,-34.04,;41.48,-35.11,;38.9,-34.45,;38.5,-35.92,;37.01,-36.31,;35.9,-35.25,;36.28,-33.75,;34.41,-35.66,;34.03,-37.15,;35.12,-38.23,;34.73,-39.72,;35.84,-40.79,;35.44,-42.29,;33.31,-34.58,;31.84,-34.99,;31.44,-36.47,;30.74,-33.9,;31.12,-32.42,;29.25,-34.31,;28.16,-33.24,;28.54,-31.74,;26.67,-33.65,;26.37,-35.17,;24.68,-35.08,;24.26,-33.45,;25.66,-32.54,;25.86,-31.02,;27.27,-30.41,;24.68,-30.01,;23.25,-30.62,;22.38,-29.18,;23.48,-27.91,;25.01,-28.54,;26.37,-27.86,;27.68,-28.7,;26.46,-26.33,;27.84,-25.64,;29.13,-26.47,;29.05,-28,;30.34,-28.84,;30.26,-30.36,;25.16,-25.49,;25.25,-23.93,;23.97,-23.1,;26.62,-23.24,;27.91,-24.1,;29.3,-23.39,;30.57,-24.22,;31.96,-23.53,;33.24,-24.36,;26.7,-21.7,;28.06,-21,;29.35,-21.85,;28.14,-19.45,;26.86,-18.62,;25.51,-19.29,;29.5,-18.77,;29.6,-17.22,;28.32,-16.38,;30.96,-16.52,;32.25,-17.38,;33.64,-16.67,;34.91,-17.52,;34.86,-19,;36.3,-16.81,;31.04,-14.98,;32.4,-14.28,;33.7,-15.13,;32.48,-12.73,;31.21,-11.9,;31.3,-10.38,;30,-9.54,;30.08,-8.01,;28.79,-7.15,;33.84,-12.05,;33.93,-10.5,;32.66,-9.66,;35.3,-9.81,;36.6,-10.66,;37.97,-9.95,;39.25,-10.8,;40.65,-10.09,;41.91,-10.92,;41.83,-12.45,;43.3,-10.23,;35.38,-8.29,;34.09,-7.44,;32.73,-8.12,;34.17,-5.91,;35.54,-5.22,;36.82,-6.05,;38.22,-5.34,;38.3,-3.79,;39.48,-6.18,;32.9,-5.03,;32.94,-3.49,;34.33,-2.78,;31.65,-2.63,;30.29,-3.33,;29.01,-2.49,;27.61,-3.19,;27.53,-4.74,;26.33,-2.36,;31.73,-1.09,;30.44,-.25,;29.07,-.93,;30.52,1.27,;29.24,2.11,;27.85,1.41,;27.77,-.11,;26.58,2.25,;26.67,3.8,;25.37,4.63,;25.45,6.15,;24.16,7.01,;24.23,8.53,;25.6,9.21,;22.94,9.41,;25.19,1.54,;23.91,2.37,;24.01,3.93,;22.53,1.68,;22.45,.15,;21.08,-.53,;21,-2.09,;22.3,-2.93,;19.64,-2.77,;21.25,2.51,;19.88,1.8,;19.78,.29,;18.59,2.65,;18.68,4.18,;20.04,4.88,;20.27,6.39,;21.78,6.63,;22.49,5.31,;21.42,4.2,;17.22,1.96,;15.92,2.78,;16.01,4.34,;14.53,2.09,;14.44,.56,;15.75,-.29,;15.68,-1.81,;14.3,-2.48,;16.97,-2.66,;13.25,2.93,;11.87,2.24,;11.79,.7,;10.6,3.07,;10.73,4.59,;9.12,5.02,;8.24,3.61,;9.29,2.31,;9.02,.81,;10.24,-.12,;7.6,.2,;6.38,1.13,;6.58,2.65,;7.41,-1.33,;6.05,-2.04,;4.75,-1.22,;6,-3.58,;7.3,-4.4,;8.66,-3.69,;9.96,-4.5,;8.71,-2.15,;4.63,-4.3,;4.57,-5.84,;5.88,-6.66,;3.22,-6.57,;1.92,-5.75,;1.97,-4.21,;3.32,-3.5,;3.37,-1.96,;2.07,-1.16,;.71,-1.88,;.67,-3.4,;3.17,-8.11,;1.82,-8.83,;.51,-8.03,;1.77,-10.37,;3.08,-11.18,;4.43,-10.45,;5.74,-11.25,;5.7,-12.79,;7.47,-10.42,;9.06,-11.51,;10.79,-10.67,;12.38,-11.76,;14.11,-10.93,;15.7,-12.01,;17.44,-11.18,;19.02,-12.26,;.42,-11.1,;-1.12,-11.09,;-1.89,-9.75,;-1.91,-12.43,;-1.14,-13.77,;.41,-13.77,;-3.45,-12.42,;-4.23,-13.75,;-3.46,-15.09,;-5.77,-13.75,;-6.55,-15.08,;31.91,1.97,;32,3.53,;33.18,1.14,;39.6,-37.01,;39.22,-38.49,;41.09,-36.6,;42.18,-37.68,;41.8,-39.17,;40.31,-39.58,;39.93,-41.08,;38.44,-41.48,;41.03,-42.15,;43.67,-37.27,;44.05,-35.79,;44.77,-38.36,;44.64,-40.03,;46.19,-40.66,;47.28,-39.39,;46.25,-38.22,;46.83,-36.79,;45.88,-35.59,;48.36,-36.58,;48.93,-35.15,;50.46,-34.95,;51.41,-36.14,;52.93,-35.93,;53.88,-37.13,;55.41,-36.92,;55.98,-35.49,;56.36,-38.13,;47.98,-33.94,;46.46,-34.13,;48.56,-32.52,)|
Show InChI InChI=1S/C149H248BrN47O42/c1-80(2)69-99(131(222)184-97(48-54-114(159)204)143(234)194-65-27-42-109(194)140(231)185-98(146(237)238)39-26-64-169-149(164)165)186-124(215)86(33-15-20-58-151)173-120(211)83(7)171-138(229)107-40-29-67-196(107)145(236)110-43-30-68-197(110)142(233)96(36-18-23-61-154)183-123(214)88(35-17-22-60-153)177-136(227)104(76-199)190-129(220)94(49-55-116(206)207)179-121(212)87(34-16-21-59-152)174-122(213)89(37-24-62-167-147(160)161)175-125(216)91(45-51-111(156)201)178-127(218)93(47-53-113(158)203)182-141(232)119(82(5)6)193-130(221)90(38-25-63-168-148(162)163)176-126(217)92(46-52-112(157)202)180-134(225)102(72-85-74-166-79-170-85)189-128(219)95(50-56-117(208)209)181-139(230)108-41-28-66-195(108)144(235)105(77-200)191-132(223)100(70-81(3)4)187-133(224)101(71-84-31-12-11-13-32-84)188-137(228)106(192-135(226)103(75-198)172-115(205)73-155)78-239-118(210)44-14-9-8-10-19-57-150/h11-13,31-32,74,79-83,86-110,119,198-200H,8-10,14-30,33-73,75-78,151-155H2,1-7H3,(H2,156,201)(H2,157,202)(H2,158,203)(H2,159,204)(H,166,170)(H,171,229)(H,172,205)(H,173,211)(H,174,213)(H,175,216)(H,176,217)(H,177,227)(H,178,218)(H,179,212)(H,180,225)(H,181,230)(H,182,232)(H,183,214)(H,184,222)(H,185,231)(H,186,215)(H,187,224)(H,188,228)(H,189,219)(H,190,220)(H,191,223)(H,192,226)(H,193,221)(H,206,207)(H,208,209)(H,237,238)(H4,160,161,167)(H4,162,163,168)(H4,164,165,169)/t83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,119-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.0800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]-MK-0677 as a radiolabeled liga...


J Med Chem 43: 4370-6 (2000)


BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50267261
PNG
((4S)-4-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-{[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(=O)CC12CC3CC(CC(C3)C1)C2)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:171.183,157.163,150.152,111.120,107.109,78.87,60.67,45.52,36.43,17.17,89.96,131.140,4.4,wD:163.171,141.149,122.129,69.76,54.58,29.29,22.21,8.13,215.222,227.236,231.239,182.205,201.211,98.105,TLB:187:188:191:195.193.194,THB:196:194:191:197.188.189,196:188:191:195.193.194,193:192:189:195.194.196,193:194:191.192.197:189,(41.29,-28.01,;41,-29.53,;42.17,-30.52,;39.55,-30.03,;39.25,-31.53,;37.79,-32.01,;36.61,-31.03,;36.89,-29.51,;35.15,-31.53,;34.87,-33.05,;36.03,-34.04,;35.74,-35.56,;36.91,-36.56,;36.61,-38.08,;33.99,-30.53,;32.54,-31.03,;32.25,-32.53,;31.37,-30.02,;31.67,-28.52,;29.92,-30.52,;28.76,-29.52,;29.04,-28.01,;27.3,-30.03,;27.1,-31.56,;25.41,-31.58,;24.88,-29.99,;26.22,-28.99,;26.32,-27.46,;27.69,-26.76,;25.08,-26.53,;23.69,-27.23,;22.73,-25.85,;23.74,-24.51,;25.32,-25.04,;26.63,-24.27,;27.99,-25.02,;26.62,-22.74,;27.95,-21.96,;29.29,-22.7,;29.3,-24.23,;30.65,-24.99,;30.67,-26.52,;25.26,-21.99,;25.25,-20.42,;23.93,-19.68,;26.57,-19.65,;27.92,-20.42,;29.26,-19.63,;30.58,-20.37,;31.92,-19.59,;33.25,-20.34,;26.55,-18.11,;27.87,-17.32,;29.21,-18.09,;27.85,-15.77,;26.52,-15.03,;25.21,-15.78,;29.16,-15,;29.16,-13.45,;27.82,-12.7,;30.47,-12.67,;31.82,-13.44,;33.15,-12.64,;34.48,-13.4,;34.52,-14.89,;35.82,-12.61,;30.45,-11.12,;31.76,-10.34,;33.11,-11.1,;31.74,-8.79,;30.42,-8.04,;30.41,-6.51,;29.06,-5.76,;29.04,-4.23,;27.7,-3.46,;33.06,-8.02,;33.04,-6.47,;31.72,-5.71,;34.37,-5.69,;35.71,-6.45,;37.04,-5.66,;38.37,-6.42,;39.72,-5.63,;41.03,-6.37,;41.05,-7.9,;42.38,-5.59,;34.35,-4.17,;33,-3.4,;31.69,-4.17,;32.98,-1.87,;34.31,-1.09,;35.64,-1.84,;36.98,-1.04,;36.97,.5,;38.3,-1.8,;31.66,-1.08,;31.6,.46,;32.94,1.26,;30.26,1.23,;28.94,.45,;27.61,1.21,;26.27,.41,;26.29,-1.14,;24.94,1.16,;30.24,2.77,;28.9,3.53,;27.57,2.76,;28.88,5.05,;27.55,5.81,;26.21,5.02,;26.22,3.5,;24.89,5.77,;24.87,7.32,;23.52,8.07,;23.5,9.59,;22.16,10.38,;22.14,11.89,;23.45,12.67,;20.79,12.68,;23.55,4.98,;22.21,5.73,;22.21,7.29,;20.89,4.95,;20.9,3.42,;19.58,2.65,;19.6,1.08,;20.95,.33,;18.28,.31,;19.55,5.69,;18.23,4.9,;18.23,3.38,;16.89,5.66,;16.88,7.18,;18.19,7.98,;18.32,9.5,;19.82,9.84,;20.6,8.56,;19.61,7.39,;15.57,4.87,;14.22,5.61,;14.21,7.17,;12.88,4.84,;12.89,3.3,;14.25,2.54,;14.27,1.02,;12.95,.26,;15.62,.25,;11.55,5.59,;10.21,4.81,;10.23,3.27,;8.89,5.56,;8.93,7.08,;7.29,7.4,;6.5,5.94,;7.64,4.71,;7.47,3.2,;8.74,2.35,;6.08,2.5,;4.81,3.35,;4.91,4.87,;5.99,.96,;4.62,.28,;3.34,1.13,;4.53,-1.26,;5.82,-2.11,;7.19,-1.43,;8.47,-2.26,;7.27,.11,;3.15,-1.94,;3.05,-3.48,;4.34,-4.33,;1.68,-4.17,;.4,-3.32,;.49,-1.79,;1.85,-1.11,;1.94,.43,;.66,1.26,;-.71,.57,;-.79,-.95,;1.6,-5.71,;.23,-6.4,;-1.06,-5.57,;.14,-7.94,;1.43,-8.78,;2.8,-8.08,;4.09,-8.91,;4.01,-10.45,;5.84,-8.12,;7.4,-9.26,;6.88,-10.96,;8.38,-12.05,;8.78,-14.2,;9.47,-12.38,;11.07,-11.38,;10.54,-9.42,;9.85,-11.08,;9.01,-8.28,;7.87,-11.21,;-1.23,-8.64,;-2.76,-8.59,;-3.5,-7.23,;-3.58,-9.91,;-2.84,-11.26,;-1.29,-11.31,;-5.12,-9.87,;-5.93,-11.18,;-5.19,-12.53,;-7.47,-11.13,;-8.28,-12.44,;30.21,5.84,;30.2,7.4,;31.54,5.1,;40.42,-32.54,;40.13,-34.05,;41.87,-32.04,;43.04,-33.04,;42.75,-34.56,;41.29,-35.06,;41.01,-36.58,;39.55,-37.08,;42.17,-37.58,;44.5,-32.54,;44.78,-31.04,;45.66,-33.55,;45.64,-35.22,;47.23,-35.76,;48.23,-34.42,;47.13,-33.32,;47.62,-31.85,;46.59,-30.72,;49.12,-31.55,;49.61,-30.08,;51.11,-29.78,;52.14,-30.91,;53.65,-30.61,;54.67,-31.74,;56.18,-31.43,;56.66,-29.96,;57.2,-32.58,;48.58,-28.93,;47.07,-29.23,;49.06,-27.48,)|
Show InChI InChI=1S/C153H251N47O42/c1-80(2)62-102(134(225)187-100(42-48-117(162)207)146(237)197-58-22-37-112(197)143(234)188-101(149(240)241)34-21-57-172-152(167)168)189-127(218)89(28-11-15-51-154)176-123(214)83(7)174-141(232)110-35-24-60-199(110)148(239)113-38-25-61-200(113)145(236)99(31-14-18-54-157)186-126(217)91(30-13-17-53-156)180-139(230)107(76-202)193-132(223)97(43-49-119(209)210)182-124(215)90(29-12-16-52-155)177-125(216)92(32-19-55-170-150(163)164)178-128(219)94(39-45-114(159)204)181-130(221)96(41-47-116(161)206)185-144(235)122(82(5)6)196-133(224)93(33-20-56-171-151(165)166)179-129(220)95(40-46-115(160)205)183-137(228)105(68-88-74-169-79-173-88)192-131(222)98(44-50-120(211)212)184-142(233)111-36-23-59-198(111)147(238)108(77-203)194-135(226)103(63-81(3)4)190-136(227)104(67-84-26-9-8-10-27-84)191-140(231)109(195-138(229)106(75-201)175-118(208)73-158)78-242-121(213)72-153-69-85-64-86(70-153)66-87(65-85)71-153/h8-10,26-27,74,79-83,85-87,89-113,122,201-203H,11-25,28-73,75-78,154-158H2,1-7H3,(H2,159,204)(H2,160,205)(H2,161,206)(H2,162,207)(H,169,173)(H,174,232)(H,175,208)(H,176,214)(H,177,216)(H,178,219)(H,179,220)(H,180,230)(H,181,221)(H,182,215)(H,183,228)(H,184,233)(H,185,235)(H,186,217)(H,187,225)(H,188,234)(H,189,218)(H,190,227)(H,191,231)(H,192,222)(H,193,223)(H,194,226)(H,195,229)(H,196,224)(H,209,210)(H,211,212)(H,240,241)(H4,163,164,170)(H4,165,166,171)(H4,167,168,172)/t83-,85?,86?,87?,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,122-,153?/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]-MK-0677 as a radiolabeled liga...


J Med Chem 43: 4370-6 (2000)


BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50422313
PNG
(CHEMBL2310891)
Show SMILES CCCCCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:181.185,226.232,188.193,57.59,70.71,40.40,107.109,160.162,145.147,125.127,214.218,18.20,197.201,230.235,wD:100.102,48.48,14.14,154.156,29.28,61.62,169.171,80.82,116.118,136.138,89.91,206.210,192.197,(60.62,-14.96,;59.09,-15.07,;58.22,-13.8,;56.69,-13.91,;55.82,-12.63,;54.29,-12.74,;53.42,-11.47,;51.89,-11.58,;51.02,-10.3,;49.49,-10.41,;48.63,-9.13,;49.3,-7.75,;47.09,-9.25,;46.23,-7.97,;44.69,-8.08,;44.02,-9.47,;44.88,-10.74,;46.42,-10.63,;44.21,-12.13,;42.67,-12.24,;41.81,-10.96,;45.07,-13.4,;44.4,-14.79,;42.86,-14.9,;45.26,-16.06,;44.59,-17.45,;43.83,-6.8,;44.5,-5.42,;42.29,-6.92,;41.43,-5.64,;42.1,-4.25,;41.24,-2.98,;41.91,-1.59,;41.05,-.32,;39.51,-.43,;38.84,-1.81,;39.7,-3.09,;39.89,-5.75,;39.22,-7.14,;39.03,-4.47,;37.49,-4.59,;36.82,-5.97,;35.28,-6.08,;34.61,-7.47,;34.42,-4.81,;36.63,-3.31,;37.3,-1.92,;35.09,-3.42,;34.23,-2.14,;34.9,-.76,;34.04,.52,;32.69,-2.26,;31.83,-.98,;32.02,-3.64,;32.75,-5,;31.68,-6.11,;30.29,-5.44,;30.5,-3.91,;29.39,-2.84,;29.76,-1.35,;27.91,-3.27,;26.8,-2.2,;27.17,-.71,;26.06,.36,;26.43,1.86,;27.91,2.28,;25.33,2.92,;25.33,-2.63,;24.96,-4.12,;24.22,-1.56,;22.74,-1.99,;22.37,-3.48,;20.89,-3.91,;20.36,-5.36,;18.82,-5.31,;18.4,-3.83,;19.67,-2.96,;21.63,-.92,;22,.57,;20.15,-1.35,;19.04,-.28,;19.41,1.21,;20.89,1.64,;21.26,3.14,;20.15,4.2,;22.74,3.56,;17.56,-.71,;17.19,-2.2,;16.45,.36,;14.97,-.07,;13.86,1,;14.23,2.5,;13.12,3.56,;13.49,5.06,;12.38,6.13,;12.75,7.62,;10.9,5.7,;14.6,-1.56,;15.71,-2.63,;13.12,-1.99,;12.01,-.92,;12.38,.57,;11.27,1.64,;13.32,1.79,;10.53,-1.35,;10.16,-2.84,;9.42,-.28,;7.94,-.71,;7.57,-2.2,;6.09,-2.63,;5.72,-4.12,;6.83,-5.19,;4.24,-4.55,;6.83,.36,;7.2,1.86,;5.35,-.07,;4.24,1,;4.61,2.5,;6.09,2.92,;6.46,4.42,;5.35,5.49,;7.94,4.85,;2.76,.57,;1.65,1.64,;2.39,-.92,;.91,-1.35,;.54,-2.84,;-.94,-3.27,;-1.31,-4.76,;-.2,-5.83,;-.57,-7.33,;.54,-8.4,;-2.05,-7.75,;-.2,-.28,;.17,1.21,;-1.68,-.71,;-2.79,.36,;-2.42,1.86,;-.94,2.28,;-.57,3.78,;.91,4.2,;1.28,5.7,;-4.27,-.07,;-4.64,-1.56,;-5.38,1,;-6.86,.57,;-7.23,-.92,;-8.71,-1.35,;-9.08,-2.84,;-7.97,-3.91,;-10.55,-3.27,;-7.97,1.64,;-7.6,3.14,;-9.45,1.21,;-10.55,2.28,;-10.18,3.78,;-11.29,4.85,;-12.03,1.86,;-12.4,.36,;-13.14,2.92,;-14.62,2.5,;-14.99,1,;-16.58,.02,;-13.43,.07,;-13.99,-.93,;-13.69,-2.24,;-15.73,3.56,;-15.36,5.06,;-16.94,2.48,;-18.63,1.86,;-19.61,1.49,;-20.17,2.28,;-21.65,1.86,;-22.76,2.92,;-24.24,2.5,;-18.26,.26,;-19.79,.15,;-17.39,-1.02,;-15.85,-1.07,;-15.43,-2.55,;-16.7,-3.41,;-18.06,-2.63,;-19.4,-2.89,;-20.41,-1.73,;-19.89,-4.35,;-19.01,-5.61,;-19.93,-6.84,;-21.39,-6.34,;-21.37,-4.8,;-22.6,-3.88,;-24.01,-4.48,;-22.41,-2.35,;-23.64,-1.43,;-23.46,.1,;-25.06,-2.03,;-25.25,-3.56,;-26.29,-1.11,;-27.71,-1.71,;-27.89,-3.24,;-26.66,-4.16,;-26.85,-5.69,;-25.62,-6.62,;-25.8,-8.15,;-28.94,-.79,;-28.76,.74,;-30.36,-1.39,;-31.59,-.47,;-31.4,1.06,;-32.64,1.99,;-34.05,1.38,;-32.45,3.52,;-33.01,-1.07,;-33.19,-2.6,;-34.24,-.15,;-35.65,-.75,;-35.84,-2.28,;-37.25,-2.88,;-37.44,-4.41,;-38.86,-5.02,;-36.21,-5.34,;-36.89,.17,;-36.7,1.7,;-38.3,-.43,;-38.65,-1.93,;-40.18,-2.07,;-40.78,-.65,;-39.62,.36,;-39.76,1.89,;-38.5,2.78,;-41.16,2.54,;-41.29,4.08,;-42.69,4.72,;-42.83,6.26,;-44.23,6.91,;-44.36,8.44,;-43.1,9.33,;-43.24,10.86,;-41.71,8.68,;-40.03,4.96,;-38.64,4.31,;-40.17,6.5,)|
Show InChI InChI=1S/C152H255N47O42/c1-9-10-11-12-13-14-15-19-48-121(212)241-81-109(194-138(228)106(78-200)174-118(207)76-157)140(230)190-104(74-87-35-17-16-18-36-87)136(226)189-103(73-84(4)5)135(225)193-108(80-202)147(237)197-69-32-45-111(197)142(232)183-98(54-60-120(210)211)131(221)191-105(75-88-77-168-82-172-88)137(227)182-95(50-56-115(159)204)129(219)178-93(42-29-66-170-151(164)165)133(223)195-122(85(6)7)144(234)184-96(51-57-116(160)205)130(220)180-94(49-55-114(158)203)128(218)177-92(41-28-65-169-150(162)163)125(215)176-90(38-21-25-62-154)124(214)181-97(53-59-119(208)209)132(222)192-107(79-201)139(229)179-91(39-22-26-63-155)126(216)185-99(40-23-27-64-156)145(235)199-71-34-47-113(199)148(238)198-70-33-44-110(198)141(231)173-86(8)123(213)175-89(37-20-24-61-153)127(217)188-102(72-83(2)3)134(224)186-100(52-58-117(161)206)146(236)196-68-31-46-112(196)143(233)187-101(149(239)240)43-30-67-171-152(166)167/h16-18,35-36,77,82-86,89-113,122,200-202H,9-15,19-34,37-76,78-81,153-157H2,1-8H3,(H2,158,203)(H2,159,204)(H2,160,205)(H2,161,206)(H,168,172)(H,173,231)(H,174,207)(H,175,213)(H,176,215)(H,177,218)(H,178,219)(H,179,229)(H,180,220)(H,181,214)(H,182,227)(H,183,232)(H,184,234)(H,185,216)(H,186,224)(H,187,233)(H,188,217)(H,189,226)(H,190,230)(H,191,221)(H,192,222)(H,193,225)(H,194,228)(H,195,223)(H,208,209)(H,210,211)(H,239,240)(H4,162,163,169)(H4,164,165,170)(H4,166,167,171)/t86-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,122-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]-MK-0677 as a radiolabeled liga...


J Med Chem 43: 4370-6 (2000)


BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50422316
PNG
(CHEMBL2310888)
Show SMILES CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O |r,wU:178.182,185.190,97.99,45.45,11.11,151.153,26.25,58.59,166.168,77.79,113.115,133.135,15.17,wD:54.56,67.68,37.37,104.106,157.159,142.144,86.88,122.124,189.194,(52.08,.51,;50.93,-.52,;49.47,-.04,;48.32,-1.07,;46.86,-.6,;45.72,-1.63,;44.25,-1.15,;43.11,-2.18,;43.43,-3.69,;41.64,-1.71,;40.5,-2.74,;39.03,-2.26,;38.71,-.75,;37.25,-.28,;36.1,-1.31,;36.93,1.23,;38.07,2.26,;39.54,1.78,;35.46,1.7,;35.14,3.21,;36.29,4.24,;33.68,3.69,;33.36,5.19,;37.89,-3.29,;38.21,-4.8,;36.42,-2.82,;35.28,-3.85,;35.6,-5.35,;34.45,-6.38,;32.99,-5.91,;31.85,-6.94,;32.17,-8.44,;33.63,-8.92,;34.77,-7.89,;33.81,-3.37,;33.49,-1.86,;32.67,-4.4,;31.21,-3.92,;30.89,-2.42,;29.42,-1.94,;28.28,-2.97,;29.1,-.44,;30.06,-4.95,;30.38,-6.46,;28.6,-4.48,;27.45,-5.51,;27.77,-7.02,;26.63,-8.05,;25.99,-5.03,;24.84,-6.06,;25.67,-3.53,;26.7,-2.38,;25.93,-1.05,;24.42,-1.37,;24.26,-2.9,;22.93,-3.67,;22.93,-5.21,;21.59,-2.9,;20.26,-3.67,;20.26,-5.21,;18.93,-5.98,;18.93,-7.52,;17.59,-8.29,;20.26,-8.29,;18.93,-2.9,;18.93,-1.36,;17.59,-3.67,;16.26,-2.9,;16.26,-1.36,;14.92,-.59,;13.52,-1.22,;12.49,-.07,;13.26,1.26,;14.76,.94,;14.92,-3.67,;14.92,-5.21,;13.59,-2.9,;12.26,-3.67,;12.26,-5.21,;13.59,-5.98,;13.59,-7.52,;12.26,-8.29,;14.92,-8.29,;10.92,-2.9,;10.92,-1.36,;9.59,-3.67,;8.26,-2.9,;8.26,-1.36,;6.92,-.59,;6.92,.95,;8.26,1.72,;8.26,3.26,;9.59,4.03,;6.92,4.03,;6.92,-3.67,;6.92,-5.21,;5.59,-2.9,;4.25,-3.67,;4.25,-5.21,;2.92,-5.98,;5.59,-5.98,;2.92,-2.9,;2.92,-1.36,;1.59,-3.67,;.25,-2.9,;.25,-1.36,;-1.08,-.59,;-1.08,.95,;.25,1.72,;-2.41,1.72,;-1.08,-3.67,;-1.08,-5.21,;-2.41,-2.9,;-3.75,-3.67,;-3.75,-5.21,;-2.41,-5.98,;-2.41,-7.52,;-3.75,-8.29,;-1.08,-8.29,;-5.08,-2.9,;-5.08,-1.36,;-6.41,-3.67,;-7.75,-2.9,;-7.75,-1.36,;-9.08,-.59,;-9.08,.95,;-10.42,1.72,;-10.42,3.26,;-11.75,4.03,;-9.08,4.03,;-9.08,-3.67,;-9.08,-5.21,;-10.42,-2.9,;-11.75,-3.67,;-11.75,-5.21,;-10.42,-5.98,;-10.42,-7.52,;-9.08,-8.29,;-9.08,-9.83,;-13.08,-2.9,;-13.08,-1.36,;-14.42,-3.67,;-15.75,-2.9,;-15.75,-1.36,;-17.08,-.59,;-17.08,.95,;-15.75,1.72,;-18.42,1.72,;-17.08,-3.67,;-17.08,-5.21,;-18.42,-2.9,;-19.75,-3.67,;-19.75,-5.21,;-21.09,-5.98,;-21.09,-2.9,;-21.09,-1.36,;-22.42,-3.67,;-23.75,-2.9,;-23.75,-1.36,;-25.09,-.59,;-25.09,.95,;-26.42,1.72,;-26.42,3.26,;-25.09,-3.67,;-25.09,-5.21,;-26.42,-2.9,;-27.75,-3.67,;-27.75,-5.21,;-26.42,-5.98,;-26.42,-7.52,;-25.09,-8.29,;-25.09,-9.83,;-29.09,-2.9,;-29.09,-1.36,;-30.42,-3.67,;-30.58,-5.2,;-32.09,-5.52,;-32.86,-4.19,;-31.83,-3.04,;-32.15,-1.54,;-31,-.51,;-33.61,-1.06,;-34.86,-1.97,;-36.1,-1.06,;-35.63,.4,;-34.09,.4,;-33.18,1.65,;-31.65,1.49,;-33.81,3.06,;-32.9,4.3,;-31.37,4.14,;-33.53,5.71,;-35.06,5.87,;-32.63,6.95,)|
Show InChI InChI=1S/C121H200N38O35/c1-7-8-9-10-14-36-96(171)194-63-86(155-111(185)83(60-160)139-93(166)58-125)113(187)151-81(56-68-26-12-11-13-27-68)109(183)150-80(55-65(2)3)108(182)154-85(62-162)118(192)157-52-23-34-88(157)115(189)147-78(41-46-95(169)170)105(179)152-82(57-69-59-134-64-137-69)110(184)146-75(38-43-91(127)164)103(177)142-73(32-22-51-136-121(132)133)107(181)156-97(66(4)5)116(190)148-76(39-44-92(128)165)104(178)144-74(37-42-90(126)163)102(176)141-72(31-21-50-135-120(130)131)100(174)140-70(28-15-18-47-122)99(173)145-77(40-45-94(167)168)106(180)153-84(61-161)112(186)143-71(29-16-19-48-123)101(175)149-79(30-17-20-49-124)117(191)159-54-25-35-89(159)119(193)158-53-24-33-87(158)114(188)138-67(6)98(129)172/h11-13,26-27,59,64-67,70-89,97,160-162H,7-10,14-25,28-58,60-63,122-125H2,1-6H3,(H2,126,163)(H2,127,164)(H2,128,165)(H2,129,172)(H,134,137)(H,138,188)(H,139,166)(H,140,174)(H,141,176)(H,142,177)(H,143,186)(H,144,178)(H,145,173)(H,146,184)(H,147,189)(H,148,190)(H,149,175)(H,150,183)(H,151,187)(H,152,179)(H,153,180)(H,154,182)(H,155,185)(H,156,181)(H,167,168)(H,169,170)(H4,130,131,135)(H4,132,133,136)/t67-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,97-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]-MK-0677 as a radiolabeled liga...


J Med Chem 43: 4370-6 (2000)


BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM21940
PNG
(Ghrelin)
Show SMILES CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |wU:166.168,203.207,151.153,133.135,67.68,77.79,26.25,113.115,11.11,97.99,178.182,185.190,189.194,wD:194.198,157.159,211.215,227.232,142.144,58.59,45.45,37.37,122.124,86.88,104.106,15.17,223.229,54.56,(58.89,-82.98,;57.56,-82.21,;57.56,-80.67,;56.23,-79.9,;56.23,-78.36,;54.89,-77.59,;54.89,-76.05,;53.56,-75.28,;52.22,-76.05,;53.56,-73.74,;52.22,-72.97,;52.22,-71.43,;53.56,-70.66,;54.89,-71.43,;54.89,-72.97,;56.23,-70.66,;56.23,-69.12,;57.56,-68.35,;57.56,-71.43,;58.89,-70.66,;58.89,-69.12,;60.23,-71.43,;61.56,-70.66,;50.89,-70.66,;50.89,-69.12,;49.56,-71.43,;48.22,-70.66,;46.89,-71.43,;46.89,-72.97,;48.22,-73.74,;48.22,-75.28,;46.89,-76.05,;45.56,-75.28,;45.56,-73.74,;48.22,-69.12,;49.56,-68.35,;46.89,-68.35,;46.89,-66.81,;48.22,-66.04,;48.22,-64.5,;49.56,-63.73,;46.89,-63.73,;45.56,-66.04,;45.56,-64.5,;44.22,-66.81,;42.89,-66.04,;42.89,-64.5,;41.55,-63.73,;41.55,-66.81,;41.55,-68.35,;40.22,-66.04,;40.06,-64.51,;38.55,-64.19,;37.78,-65.52,;38.81,-66.67,;38.49,-68.17,;39.64,-69.2,;37.03,-68.65,;35.88,-67.62,;36.2,-66.11,;35.06,-65.08,;35.38,-63.58,;34.24,-62.54,;36.85,-63.1,;34.42,-68.09,;34.1,-69.6,;33.28,-67.06,;31.81,-67.54,;31.49,-69.05,;30.03,-69.52,;28.78,-68.62,;27.53,-69.52,;28.01,-70.99,;29.55,-70.99,;30.67,-66.51,;29.2,-66.99,;30.99,-65,;29.84,-63.97,;28.38,-64.45,;27.23,-63.42,;25.77,-63.89,;24.62,-62.86,;25.45,-65.4,;30.16,-62.47,;31.63,-61.99,;29.02,-61.44,;29.34,-59.93,;30.8,-59.45,;31.12,-57.95,;32.59,-57.47,;32.91,-55.96,;34.37,-55.49,;34.69,-53.98,;35.52,-56.52,;28.19,-58.9,;26.73,-59.37,;28.51,-57.39,;27.37,-56.36,;25.9,-56.84,;24.76,-55.81,;25.58,-58.34,;27.69,-54.86,;29.15,-54.38,;26.54,-53.83,;26.87,-52.32,;28.33,-51.84,;28.65,-50.34,;30.11,-49.86,;30.43,-48.35,;31.26,-50.89,;25.72,-51.29,;24.26,-51.76,;26.04,-49.78,;24.9,-48.75,;23.43,-49.23,;22.29,-48.2,;20.82,-48.67,;19.68,-47.64,;20.5,-50.18,;25.22,-47.25,;26.68,-46.77,;24.07,-46.21,;24.39,-44.71,;25.86,-44.23,;26.18,-42.73,;27.64,-42.25,;27.96,-40.74,;29.43,-40.27,;29.75,-38.76,;30.57,-41.3,;23.25,-43.68,;21.78,-44.15,;23.57,-42.17,;22.42,-41.14,;20.96,-41.62,;19.81,-40.59,;18.35,-41.06,;17.21,-40.03,;15.74,-40.51,;22.74,-39.63,;24.21,-39.16,;21.6,-38.6,;21.92,-37.1,;23.38,-36.62,;23.7,-35.12,;25.17,-34.64,;25.49,-33.13,;26.31,-35.67,;20.77,-36.07,;19.31,-36.54,;21.1,-34.56,;19.95,-33.53,;18.49,-34.01,;17.34,-32.98,;20.27,-32.02,;21.74,-31.55,;19.13,-30.99,;19.45,-29.49,;20.91,-29.01,;21.23,-27.5,;22.7,-27.03,;23.02,-25.52,;24.48,-25.05,;18.3,-28.46,;16.84,-28.93,;18.62,-26.95,;17.48,-25.92,;16.01,-26.4,;14.87,-25.37,;13.4,-25.84,;12.26,-24.81,;10.79,-25.29,;17.8,-24.41,;19.26,-23.94,;16.65,-23.38,;15.15,-23.7,;14.38,-22.37,;15.41,-21.22,;16.81,-21.85,;18.15,-21.08,;19.48,-21.85,;18.15,-19.54,;16.9,-18.64,;17.38,-17.17,;18.92,-17.17,;19.39,-18.64,;20.86,-19.11,;21.18,-20.62,;22,-18.08,;21.68,-16.57,;20.22,-16.1,;22.83,-15.54,;24.29,-16.02,;22.51,-14.04,;23.65,-13.01,;25.12,-13.48,;26.26,-12.45,;27.73,-12.93,;28.87,-11.9,;30.33,-12.37,;23.33,-11.5,;21.87,-11.03,;24.48,-10.47,;24.16,-8.96,;22.69,-8.49,;21.66,-7.34,;20.15,-7.66,;22.14,-5.88,;25.3,-7.93,;26.76,-8.41,;24.98,-6.43,;26.12,-5.4,;27.59,-5.87,;28.73,-4.84,;30.2,-5.32,;30.52,-6.82,;31.34,-4.29,;25.8,-3.89,;24.34,-3.41,;26.95,-2.86,;28.46,-3.18,;29.23,-1.85,;28.19,-.7,;26.79,-1.33,;25.45,-.56,;24.12,-1.33,;25.45,.98,;26.79,1.75,;28.12,.98,;29.46,1.75,;30.79,.98,;32.12,1.75,;33.46,.98,;34.79,1.75,;33.46,-.56,;26.79,3.29,;28.12,4.06,;25.45,4.06,)|
Show InChI InChI=1S/C149H249N47O42/c1-9-10-11-12-16-45-118(209)238-78-106(191-135(225)103(75-197)171-115(204)73-154)137(227)187-101(71-84-32-14-13-15-33-84)133(223)186-100(70-81(4)5)132(222)190-105(77-199)144(234)194-66-29-42-108(194)139(229)180-95(51-57-117(207)208)128(218)188-102(72-85-74-165-79-169-85)134(224)179-92(47-53-112(156)201)126(216)175-90(39-26-63-167-148(161)162)130(220)192-119(82(6)7)141(231)181-93(48-54-113(157)202)127(217)177-91(46-52-111(155)200)125(215)174-89(38-25-62-166-147(159)160)122(212)173-87(35-18-22-59-151)121(211)178-94(50-56-116(205)206)129(219)189-104(76-198)136(226)176-88(36-19-23-60-152)123(213)182-96(37-20-24-61-153)142(232)196-68-31-44-110(196)145(235)195-67-30-41-107(195)138(228)170-83(8)120(210)172-86(34-17-21-58-150)124(214)185-99(69-80(2)3)131(221)183-97(49-55-114(158)203)143(233)193-65-28-43-109(193)140(230)184-98(146(236)237)40-27-64-168-149(163)164/h13-15,32-33,74,79-83,86-110,119,197-199H,9-12,16-31,34-73,75-78,150-154H2,1-8H3,(H2,155,200)(H2,156,201)(H2,157,202)(H2,158,203)(H,165,169)(H,170,228)(H,171,204)(H,172,210)(H,173,212)(H,174,215)(H,175,216)(H,176,226)(H,177,217)(H,178,211)(H,179,224)(H,180,229)(H,181,231)(H,182,213)(H,183,221)(H,184,230)(H,185,214)(H,186,223)(H,187,227)(H,188,218)(H,189,219)(H,190,222)(H,191,225)(H,192,220)(H,205,206)(H,207,208)(H,236,237)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)/t83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,119-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 0.25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]-MK-0677 as a radiolabeled liga...


J Med Chem 43: 4370-6 (2000)


BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50267264
PNG
((4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-...)
Show SMILES CCCCCCCC(=O)NC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:26.25,45.45,54.56,86.88,97.99,122.124,142.144,157.159,166.168,189.194,113.115,67.68,203.207,wD:37.37,58.59,77.79,133.135,151.153,178.182,185.190,194.198,211.215,223.229,227.232,11.11,15.17,104.106,(9.83,-8.53,;9.87,-6.99,;8.56,-6.19,;7.2,-6.92,;5.89,-6.11,;4.54,-6.84,;3.23,-6.03,;1.87,-6.76,;1.83,-8.3,;.56,-5.95,;-.79,-6.68,;-2.1,-5.87,;-3.46,-6.61,;-4.99,-6.6,;-5.76,-5.25,;-5.78,-7.93,;-5.01,-9.27,;-3.46,-9.28,;-7.32,-7.93,;-8.1,-9.26,;-7.33,-10.6,;-9.64,-9.26,;-10.42,-10.59,;-2.05,-4.33,;-3.36,-3.53,;-.7,-3.61,;-.65,-2.07,;-1.95,-1.25,;-1.9,.29,;-.55,1,;-.5,2.54,;-1.8,3.34,;-3.16,2.62,;-3.2,1.1,;.7,-1.34,;2.01,-2.16,;.76,.2,;2.13,.92,;3.44,.09,;4.79,.81,;6.09,0,;4.84,2.35,;2.19,2.46,;.88,3.28,;3.54,3.17,;3.73,4.7,;2.51,5.63,;2.71,7.16,;5.16,5.31,;6.37,4.38,;5.42,6.81,;4.37,8.12,;5.25,9.52,;6.87,9.09,;6.73,7.58,;8,6.74,;7.92,5.2,;9.39,7.43,;10.67,6.6,;10.58,5.07,;11.89,4.21,;11.81,2.69,;10.44,2.02,;13.11,1.84,;12.06,7.29,;12.15,8.84,;13.36,6.46,;14.73,7.15,;14.82,8.68,;16.18,9.39,;16.41,10.9,;17.92,11.15,;18.63,9.81,;17.56,8.71,;16.02,6.31,;15.92,4.79,;17.39,7.01,;18.68,6.18,;18.59,4.65,;17.23,3.97,;17.14,2.41,;18.44,1.57,;15.78,1.72,;20.05,6.88,;20.15,8.44,;21.34,6.05,;22.73,6.75,;22.81,8.3,;21.52,9.14,;21.59,10.67,;20.3,11.53,;20.38,13.04,;21.74,13.73,;19.09,13.92,;24,5.91,;23.92,4.39,;25.39,6.61,;26.67,5.77,;28.05,6.48,;28.15,8.03,;29.33,5.65,;26.59,4.25,;25.21,3.57,;27.88,3.41,;27.8,1.87,;26.43,1.17,;25.15,2.01,;23.76,1.31,;23.68,-.24,;22.48,2.14,;29.09,1.01,;30.48,1.72,;29.05,-.53,;30.31,-1.41,;31.69,-.72,;32.97,-1.55,;34.37,-.84,;34.45,.71,;35.63,-1.69,;30.23,-2.94,;28.87,-3.62,;31.53,-3.79,;31.45,-5.31,;32.75,-6.16,;34.12,-5.46,;35.4,-6.3,;36.8,-5.6,;38.07,-6.42,;37.98,-7.95,;39.46,-5.73,;30.08,-6.01,;28.81,-5.16,;29.99,-7.55,;28.63,-8.24,;27.35,-7.41,;27.44,-5.88,;26.15,-5.04,;26.23,-3.51,;24.93,-2.66,;28.55,-9.79,;29.84,-10.64,;27.19,-10.49,;27.1,-12.03,;28.4,-12.89,;29.78,-12.18,;31.06,-13.03,;31,-14.51,;32.45,-12.32,;25.74,-12.73,;24.46,-11.89,;25.64,-14.28,;24.28,-14.96,;23.01,-14.13,;21.65,-14.8,;24.2,-16.51,;25.5,-17.36,;22.84,-17.21,;22.76,-18.76,;24.05,-19.61,;25.45,-18.91,;26.71,-19.73,;28.11,-19.04,;29.39,-19.87,;21.39,-19.44,;20.11,-18.61,;21.3,-21,;22.6,-21.84,;23.99,-21.15,;25.27,-21.98,;25.19,-23.51,;26.49,-24.35,;26.41,-25.88,;22.51,-23.37,;23.83,-24.21,;21.15,-24.06,;19.62,-23.43,;18.52,-24.69,;19.39,-26.14,;20.82,-25.53,;22,-26.54,;23.42,-25.93,;21.8,-28.06,;20.4,-28.97,;20.82,-30.6,;22.51,-30.69,;22.81,-29.17,;24.3,-28.76,;24.68,-27.26,;25.4,-29.83,;26.88,-29.42,;27.27,-27.94,;27.98,-30.51,;27.59,-31.99,;29.46,-30.1,;30.56,-31.18,;30.18,-32.67,;31.27,-33.75,;30.88,-35.24,;31.99,-36.32,;31.59,-37.81,;32.05,-30.77,;32.43,-29.27,;33.16,-31.83,;34.65,-31.44,;35.05,-29.96,;36.52,-29.55,;36.92,-28.06,;37.63,-30.63,;35.75,-32.53,;35.37,-34.01,;37.24,-32.12,;38.33,-33.2,;37.95,-34.7,;36.46,-35.1,;36.08,-36.6,;34.59,-37.01,;37.17,-37.67,;39.82,-32.79,;40.2,-31.31,;40.92,-33.88,;40.8,-35.55,;42.34,-36.19,;43.43,-34.92,;42.41,-33.74,;42.98,-32.31,;42.03,-31.11,;44.51,-32.1,;45.09,-30.67,;46.61,-30.46,;47.56,-31.66,;49.09,-31.45,;50.04,-32.65,;51.57,-32.44,;52.14,-31.01,;52.52,-33.66,;44.14,-29.46,;42.61,-29.65,;44.71,-28.04,)|
Show InChI InChI=1S/C149H250N48O41/c1-9-10-11-12-16-45-115(205)169-75-103(190-136(227)104(76-198)172-116(206)73-154)135(226)188-101(71-84-32-14-13-15-33-84)133(224)187-100(70-81(4)5)132(223)192-106(78-200)144(235)195-66-29-42-108(195)139(230)181-95(51-57-118(209)210)128(219)189-102(72-85-74-165-79-170-85)134(225)180-92(47-53-112(156)202)126(217)176-90(39-26-63-167-148(161)162)130(221)193-119(82(6)7)141(232)182-93(48-54-113(157)203)127(218)178-91(46-52-111(155)201)125(216)175-89(38-25-62-166-147(159)160)122(213)174-87(35-18-22-59-151)121(212)179-94(50-56-117(207)208)129(220)191-105(77-199)137(228)177-88(36-19-23-60-152)123(214)183-96(37-20-24-61-153)142(233)197-68-31-44-110(197)145(236)196-67-30-41-107(196)138(229)171-83(8)120(211)173-86(34-17-21-58-150)124(215)186-99(69-80(2)3)131(222)184-97(49-55-114(158)204)143(234)194-65-28-43-109(194)140(231)185-98(146(237)238)40-27-64-168-149(163)164/h13-15,32-33,74,79-83,86-110,119,198-200H,9-12,16-31,34-73,75-78,150-154H2,1-8H3,(H2,155,201)(H2,156,202)(H2,157,203)(H2,158,204)(H,165,170)(H,169,205)(H,171,229)(H,172,206)(H,173,211)(H,174,213)(H,175,216)(H,176,217)(H,177,228)(H,178,218)(H,179,212)(H,180,225)(H,181,230)(H,182,232)(H,183,214)(H,184,222)(H,185,231)(H,186,215)(H,187,224)(H,188,226)(H,189,219)(H,190,227)(H,191,220)(H,192,223)(H,193,221)(H,207,208)(H,209,210)(H,237,238)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)/t83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,119-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
n/an/a 0.420n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]-MK-0677 as a radiolabeled liga...


J Med Chem 43: 4370-6 (2000)


BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50094056
PNG
(CHEMBL412799 | GSS(heptyl carbonyl)FLSPEHQRVQQRKES...)
Show SMILES CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1S/C96H157N31O30/c1-6-7-8-9-13-25-76(139)157-48-68(125-90(152)66(46-129)111-73(134)43-98)91(153)121-63(41-52-19-11-10-12-20-52)88(150)120-62(40-50(2)3)87(149)124-67(47-130)94(156)127-39-18-24-69(127)92(154)118-61(30-35-75(137)138)84(146)122-64(42-53-44-107-49-110-53)89(151)117-58(27-32-71(100)132)82(144)114-56(23-17-38-109-96(105)106)86(148)126-77(51(4)5)93(155)119-59(28-33-72(101)133)83(145)115-57(26-31-70(99)131)81(143)113-55(22-16-37-108-95(103)104)80(142)112-54(21-14-15-36-97)79(141)116-60(29-34-74(135)136)85(147)123-65(45-128)78(102)140/h10-12,19-20,44,49-51,54-69,77,128-130H,6-9,13-18,21-43,45-48,97-98H2,1-5H3,(H2,99,131)(H2,100,132)(H2,101,133)(H2,102,140)(H,107,110)(H,111,134)(H,112,142)(H,113,143)(H,114,144)(H,115,145)(H,116,141)(H,117,151)(H,118,154)(H,119,155)(H,120,150)(H,121,153)(H,122,146)(H,123,147)(H,124,149)(H,125,152)(H,126,148)(H,135,136)(H,137,138)(H4,103,104,108)(H4,105,106,109)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,77-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.770n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]-MK-0677 as a radiolabeled liga...


J Med Chem 43: 4370-6 (2000)


BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50267950
PNG
((4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:53.53,62.64,94.96,105.107,130.132,150.152,165.167,174.176,197.202,34.33,121.123,75.76,211.215,wD:45.45,66.67,85.87,141.143,159.161,186.190,193.198,202.206,219.223,231.237,235.240,19.19,23.25,112.114,(8.99,-19.3,;9.02,-17.76,;10.36,-17.01,;10.38,-15.47,;11.73,-14.72,;11.75,-13.18,;10.43,-12.39,;9.09,-13.14,;7.76,-12.35,;6.42,-13.1,;5.1,-12.31,;3.75,-13.06,;2.43,-12.27,;1.08,-13.02,;-.24,-12.23,;-1.58,-12.98,;-1.61,-14.52,;-2.9,-12.19,;-4.25,-12.94,;-5.57,-12.15,;-6.91,-12.9,;-8.45,-12.92,;-9.24,-11.58,;-9.22,-14.26,;-8.43,-15.59,;-6.88,-15.58,;-10.76,-14.28,;-11.52,-15.62,;-10.73,-16.95,;-13.06,-15.64,;-13.82,-16.98,;-5.54,-10.61,;-6.86,-9.82,;-4.2,-9.87,;-4.17,-8.33,;-5.49,-7.52,;-5.46,-5.98,;-4.12,-5.25,;-4.09,-3.72,;-5.4,-2.93,;-6.75,-3.67,;-6.77,-5.2,;-2.83,-7.58,;-1.51,-8.38,;-2.79,-6.04,;-1.43,-5.3,;-.12,-6.1,;1.23,-5.37,;2.54,-6.16,;1.26,-3.83,;-1.4,-3.76,;-2.72,-2.96,;-.05,-3.03,;-.02,-1.49,;-1.33,-.68,;-1.29,.83,;1.33,-.73,;2.64,-1.53,;1.44,.79,;.26,1.98,;.99,3.48,;2.65,3.23,;2.67,1.68,;4.01,.99,;4.09,-.55,;5.32,1.81,;6.68,1.12,;6.75,-.42,;8.15,-1.13,;8.22,-2.65,;6.92,-3.46,;9.6,-3.37,;8,1.94,;7.93,3.51,;9.36,1.23,;10.65,2.08,;10.57,3.63,;11.85,4.45,;11.93,5.99,;13.41,6.39,;14.25,5.12,;13.29,3.91,;12.01,1.37,;12.07,-.14,;13.31,2.22,;14.67,1.52,;14.74,-.01,;13.45,-.83,;13.53,-2.39,;14.91,-3.09,;12.24,-3.21,;15.97,2.35,;15.9,3.92,;17.33,1.66,;18.64,2.5,;18.56,4.05,;17.19,4.75,;17.11,6.28,;15.73,6.99,;15.66,8.52,;16.94,9.34,;14.28,9.25,;19.99,1.8,;20.06,.28,;21.3,2.64,;22.66,1.93,;23.97,2.78,;23.9,4.32,;25.32,2.08,;22.74,.42,;21.44,-.4,;24.11,-.29,;24.18,-1.83,;22.9,-2.67,;21.54,-1.96,;20.23,-2.8,;20.3,-4.35,;18.86,-2.11,;25.56,-2.55,;26.87,-1.7,;25.67,-4.09,;27.03,-4.81,;28.33,-3.98,;29.69,-4.68,;31,-3.83,;30.93,-2.28,;32.35,-4.54,;27.11,-6.34,;25.83,-7.16,;28.49,-7.06,;28.56,-8.57,;29.94,-9.29,;31.24,-8.45,;32.6,-9.15,;33.91,-8.31,;35.26,-9,;35.34,-10.53,;36.57,-8.17,;27.27,-9.41,;25.92,-8.7,;27.34,-10.96,;26.06,-11.78,;24.7,-11.08,;24.64,-9.55,;23.26,-8.85,;23.18,-7.32,;21.81,-6.61,;26.14,-13.33,;27.51,-14.04,;24.85,-14.16,;24.93,-15.71,;26.31,-16.43,;27.61,-15.58,;28.97,-16.29,;29.06,-17.8,;30.28,-15.44,;23.65,-16.55,;22.29,-15.84,;23.71,-18.09,;22.43,-18.91,;21.07,-18.22,;19.78,-19.05,;22.51,-20.46,;23.88,-21.18,;21.22,-21.3,;21.3,-22.84,;22.68,-23.56,;23.99,-22.72,;25.34,-23.41,;26.65,-22.58,;28.01,-23.27,;20.01,-23.66,;18.66,-22.97,;20.08,-25.23,;21.46,-25.93,;22.77,-25.1,;24.13,-25.79,;24.21,-27.32,;25.58,-28.03,;25.66,-29.56,;21.53,-27.46,;22.92,-28.16,;20.25,-28.28,;18.66,-27.81,;17.7,-29.19,;18.7,-30.53,;20.07,-29.78,;21.34,-30.66,;22.69,-29.91,;21.31,-32.2,;20,-33.25,;20.59,-34.82,;22.28,-34.73,;22.42,-33.19,;23.87,-32.63,;24.09,-31.11,;25.07,-33.59,;26.5,-33.03,;26.73,-31.52,;27.71,-34,;27.47,-35.51,;29.13,-33.44,;30.33,-34.4,;30.11,-35.92,;31.31,-36.88,;31.08,-38.41,;32.28,-39.36,;32.04,-40.89,;31.78,-33.84,;32,-32.31,;32.99,-34.78,;34.43,-34.24,;34.68,-32.73,;36.1,-32.17,;36.34,-30.64,;37.31,-33.12,;35.64,-35.21,;35.41,-36.72,;37.08,-34.65,;38.28,-35.61,;38.05,-37.14,;36.61,-37.69,;36.38,-39.22,;34.94,-39.78,;37.58,-40.18,;39.72,-35.05,;39.94,-33.54,;40.92,-36.02,;40.97,-37.69,;42.57,-38.17,;43.53,-36.79,;42.39,-35.73,;42.81,-34.24,;41.74,-33.15,;44.31,-33.88,;44.74,-32.4,;46.23,-32.04,;47.3,-33.13,;48.8,-32.77,;49.87,-33.86,;51.36,-33.5,;51.79,-32.01,;52.43,-34.6,;43.67,-31.29,;42.17,-31.64,;44.09,-29.82,)|
Show InChI InChI=1S/C157H265N47O42/c1-9-10-11-12-13-14-15-16-17-18-19-20-24-53-126(217)246-86-114(199-143(233)111(83-205)179-123(212)81-162)145(235)195-109(79-92-40-22-21-23-41-92)141(231)194-108(78-89(4)5)140(230)198-113(85-207)152(242)202-74-37-50-116(202)147(237)188-103(59-65-125(215)216)136(226)196-110(80-93-82-173-87-177-93)142(232)187-100(55-61-120(164)209)134(224)183-98(47-34-71-175-156(169)170)138(228)200-127(90(6)7)149(239)189-101(56-62-121(165)210)135(225)185-99(54-60-119(163)208)133(223)182-97(46-33-70-174-155(167)168)130(220)181-95(43-26-30-67-159)129(219)186-102(58-64-124(213)214)137(227)197-112(84-206)144(234)184-96(44-27-31-68-160)131(221)190-104(45-28-32-69-161)150(240)204-76-39-52-118(204)153(243)203-75-38-49-115(203)146(236)178-91(8)128(218)180-94(42-25-29-66-158)132(222)193-107(77-88(2)3)139(229)191-105(57-63-122(166)211)151(241)201-73-36-51-117(201)148(238)192-106(154(244)245)48-35-72-176-157(171)172/h21-23,40-41,82,87-91,94-118,127,205-207H,9-20,24-39,42-81,83-86,158-162H2,1-8H3,(H2,163,208)(H2,164,209)(H2,165,210)(H2,166,211)(H,173,177)(H,178,236)(H,179,212)(H,180,218)(H,181,220)(H,182,223)(H,183,224)(H,184,234)(H,185,225)(H,186,219)(H,187,232)(H,188,237)(H,189,239)(H,190,221)(H,191,229)(H,192,238)(H,193,222)(H,194,231)(H,195,235)(H,196,226)(H,197,227)(H,198,230)(H,199,233)(H,200,228)(H,213,214)(H,215,216)(H,244,245)(H4,167,168,174)(H4,169,170,175)(H4,171,172,176)/t91-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,127-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
n/an/a 0.870n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]-MK-0677 as a radiolabeled liga...


J Med Chem 43: 4370-6 (2000)


BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50422315
PNG
(CHEMBL2310887)
Show SMILES CCCC(CCC)C(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:178.182,223.229,185.190,97.99,11.11,151.153,58.59,37.37,166.168,113.115,133.135,211.215,194.198,227.232,wD:54.56,45.45,26.25,67.68,104.106,77.79,157.159,142.144,86.88,122.124,203.207,15.17,189.194,(43.59,-22.87,;42.1,-22.47,;41.7,-20.99,;40.21,-20.59,;39.12,-21.68,;39.52,-23.17,;38.43,-24.25,;39.81,-19.1,;38.33,-18.7,;40.9,-18.01,;40.5,-16.52,;41.59,-15.44,;43.08,-15.83,;43.48,-17.32,;42.39,-18.41,;44.97,-17.72,;46.06,-16.63,;45.66,-15.14,;45.37,-19.21,;46.85,-19.61,;47.94,-18.52,;47.25,-21.09,;48.74,-21.49,;41.2,-13.95,;42.28,-12.86,;39.71,-13.55,;39.31,-12.06,;40.4,-10.97,;40,-9.49,;38.51,-9.09,;38.11,-7.6,;39.2,-6.51,;40.69,-6.91,;41.09,-8.4,;37.82,-11.66,;36.73,-12.75,;37.42,-10.18,;35.94,-9.78,;34.85,-10.87,;33.36,-10.47,;32.27,-11.56,;32.96,-8.98,;35.54,-8.29,;36.63,-7.2,;34.05,-7.89,;33.65,-6.4,;34.74,-5.32,;34.34,-3.83,;32.16,-6.01,;31.07,-7.1,;31.76,-4.52,;32.73,-3.32,;31.89,-2.03,;30.41,-2.43,;30.33,-3.97,;29.03,-4.81,;29.12,-6.34,;27.66,-4.11,;26.37,-4.95,;26.45,-6.48,;25.16,-7.32,;25.24,-8.86,;26.61,-9.56,;23.95,-9.7,;25,-4.25,;25.84,-2.95,;23.71,-5.09,;22.34,-4.39,;22.25,-2.85,;23.55,-2.01,;23.63,-.47,;25.11,-.07,;25.95,-1.36,;24.98,-2.56,;21.04,-5.22,;21.12,-6.76,;19.67,-4.53,;19.59,-2.99,;20.88,-2.15,;20.8,-.61,;22.09,.23,;23.61,.47,;22.01,1.77,;18.22,-2.29,;18.14,-.75,;16.93,-3.13,;15.55,-2.43,;15.47,-.89,;14.1,-.19,;14.02,1.35,;12.65,2.05,;12.57,3.58,;11.2,4.28,;13.86,4.42,;14.26,-3.27,;14.34,-4.81,;12.89,-2.57,;11.6,-3.41,;11.68,-4.95,;10.39,-5.78,;13.05,-5.64,;10.23,-2.71,;10.15,-1.17,;8.94,-3.55,;7.56,-2.85,;7.48,-1.31,;6.11,-.61,;6.03,.93,;7.32,1.77,;4.66,1.63,;6.27,-3.69,;6.35,-5.22,;4.9,-2.99,;3.61,-3.83,;3.69,-5.36,;5.06,-6.06,;5.14,-7.6,;6.51,-8.3,;3.85,-8.44,;2.24,-3.13,;2.16,-1.59,;.94,-3.97,;-.43,-3.27,;-.51,-1.73,;-1.88,-1.03,;-1.96,.51,;-3.33,1.21,;-3.41,2.74,;-4.79,3.44,;-2.12,3.58,;-1.72,-4.11,;-1.64,-5.64,;-3.09,-3.41,;-4.38,-4.25,;-4.3,-5.78,;-2.93,-6.48,;-2.85,-8.02,;-1.48,-8.72,;-1.4,-10.26,;-5.75,-3.55,;-5.84,-2.01,;-7.05,-4.39,;-8.42,-3.69,;-8.5,-2.15,;-9.87,-1.45,;-9.95,.09,;-8.66,.93,;-11.32,.79,;-9.71,-4.53,;-9.63,-6.06,;-11.08,-3.83,;-12.37,-4.67,;-12.29,-6.2,;-13.58,-7.04,;-13.75,-3.97,;-13.83,-2.43,;-15.04,-4.81,;-16.41,-4.11,;-16.49,-2.57,;-17.86,-1.87,;-17.94,-.33,;-19.32,.37,;-19.4,1.91,;-17.7,-4.95,;-17.62,-6.48,;-19.07,-4.25,;-20.36,-5.09,;-20.28,-6.62,;-18.91,-7.32,;-18.83,-8.86,;-17.46,-9.56,;-17.38,-11.1,;-21.74,-4.39,;-21.82,-2.85,;-23.03,-5.22,;-23.11,-6.76,;-24.6,-7.16,;-25.44,-5.87,;-24.47,-4.67,;-24.86,-3.19,;-23.78,-2.1,;-26.35,-2.79,;-27.55,-3.76,;-28.84,-2.92,;-28.44,-1.43,;-26.9,-1.35,;-26.07,-.06,;-24.53,-.14,;-26.77,1.31,;-25.93,2.61,;-24.39,2.53,;-26.63,3.98,;-28.16,4.06,;-25.79,5.27,;-26.49,6.64,;-28.02,6.72,;-28.86,5.43,;-30.4,5.51,;-31.24,4.22,;-32.78,4.3,;-25.65,7.93,;-24.11,7.85,;-26.35,9.31,;-25.51,10.6,;-23.97,10.52,;-23.13,11.81,;-23.83,13.18,;-21.59,11.73,;-26.21,11.97,;-27.75,12.05,;-25.37,13.26,;-26.07,14.63,;-27.61,14.71,;-28.31,16.09,;-29.84,16.17,;-30.54,17.54,;-30.68,14.87,;-25.23,15.92,;-23.69,15.84,;-25.93,17.3,;-27.45,17.54,;-27.69,19.06,;-26.32,19.76,;-25.23,18.67,;-23.71,18.91,;-22.74,17.71,;-23.16,20.35,;-21.64,20.59,;-21.08,22.03,;-22.05,23.22,;-23.57,22.98,;-24.54,24.18,;-23.99,25.62,;-24.96,26.81,;-22.47,25.86,;-20.67,19.39,;-21.22,17.95,;-19.15,19.63,)|
Show InChI InChI=1S/C149H249N47O42/c1-10-30-84(31-11-2)146(237)238-77-106(191-134(224)103(74-197)171-115(204)72-154)136(226)187-101(70-83-32-13-12-14-33-83)132(222)186-100(69-80(5)6)131(221)190-105(76-199)143(233)194-65-27-42-108(194)138(228)180-95(50-56-117(207)208)127(217)188-102(71-85-73-165-78-169-85)133(223)179-92(46-52-112(156)201)125(215)175-90(39-24-62-167-148(161)162)129(219)192-118(81(7)8)140(230)181-93(47-53-113(157)202)126(216)177-91(45-51-111(155)200)124(214)174-89(38-23-61-166-147(159)160)121(211)173-87(35-16-20-58-151)120(210)178-94(49-55-116(205)206)128(218)189-104(75-198)135(225)176-88(36-17-21-59-152)122(212)182-96(37-18-22-60-153)141(231)196-67-29-44-110(196)144(234)195-66-28-41-107(195)137(227)170-82(9)119(209)172-86(34-15-19-57-150)123(213)185-99(68-79(3)4)130(220)183-97(48-54-114(158)203)142(232)193-64-26-43-109(193)139(229)184-98(145(235)236)40-25-63-168-149(163)164/h12-14,32-33,73,78-82,84,86-110,118,197-199H,10-11,15-31,34-72,74-77,150-154H2,1-9H3,(H2,155,200)(H2,156,201)(H2,157,202)(H2,158,203)(H,165,169)(H,170,227)(H,171,204)(H,172,209)(H,173,211)(H,174,214)(H,175,215)(H,176,225)(H,177,216)(H,178,210)(H,179,223)(H,180,228)(H,181,230)(H,182,212)(H,183,220)(H,184,229)(H,185,213)(H,186,222)(H,187,226)(H,188,217)(H,189,218)(H,190,221)(H,191,224)(H,192,219)(H,205,206)(H,207,208)(H,235,236)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)/t82-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,118-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.960n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]-MK-0677 as a radiolabeled liga...


J Med Chem 43: 4370-6 (2000)


BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50422311
PNG
(CHEMBL2310890)
Show SMILES C\C=C\C=CC=CC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,w:5.4,3.2,wU:178.182,223.229,185.190,54.56,45.45,11.11,67.68,104.106,157.159,142.144,86.88,122.124,211.215,15.17,194.198,227.232,wD:97.99,151.153,26.25,58.59,37.37,166.168,77.79,113.115,133.135,203.207,189.194,(48.31,-12.34,;47.17,-11.31,;47.49,-9.8,;46.34,-8.77,;46.66,-7.27,;45.52,-6.24,;45.84,-4.73,;44.69,-3.7,;43.23,-4.18,;45.01,-2.19,;43.87,-1.16,;44.19,.34,;45.65,.82,;45.97,2.33,;44.83,3.36,;47.44,2.8,;48.58,1.77,;48.26,.26,;47.76,4.31,;49.22,4.78,;50.37,3.75,;49.54,6.29,;51.01,6.77,;43.04,1.37,;41.58,.9,;43.36,2.88,;42.22,3.91,;42.54,5.42,;41.4,6.45,;39.93,5.97,;38.79,7,;39.11,8.51,;40.57,8.98,;41.72,7.95,;40.76,3.43,;39.61,4.46,;40.44,1.93,;38.97,1.45,;37.83,2.48,;36.36,2.01,;36.04,.5,;35.22,3.04,;38.65,-.05,;39.8,-1.08,;37.19,-.53,;36.87,-2.04,;38.01,-3.07,;37.69,-4.57,;35.4,-2.51,;34.26,-1.48,;35.08,-4.02,;36.11,-5.16,;35.34,-6.5,;33.84,-6.18,;33.67,-4.65,;32.34,-3.88,;32.34,-2.34,;31.01,-4.65,;29.67,-3.88,;29.67,-2.34,;28.34,-1.57,;28.34,-.03,;29.67,.74,;27.01,.74,;28.34,-4.65,;28.34,-6.19,;27.01,-3.88,;25.67,-4.65,;25.67,-6.19,;24.34,-6.96,;22.93,-6.33,;21.9,-7.47,;22.67,-8.81,;24.18,-8.49,;24.34,-3.88,;24.34,-2.34,;23,-4.65,;21.67,-3.88,;21.67,-2.34,;23,-1.57,;23,-.03,;21.67,.74,;24.34,.74,;20.34,-4.65,;20.34,-6.19,;19,-3.88,;17.67,-4.65,;17.67,-6.19,;16.34,-6.96,;16.34,-8.5,;15,-9.27,;15,-10.81,;13.67,-11.58,;16.34,-11.58,;16.34,-3.88,;16.34,-2.34,;15,-4.65,;13.67,-3.88,;13.67,-2.34,;12.34,-1.57,;15,-1.57,;12.34,-4.65,;12.34,-6.19,;11,-3.88,;9.67,-4.65,;9.67,-6.19,;8.33,-6.96,;8.33,-8.5,;7,-9.27,;9.67,-9.27,;8.33,-3.88,;8.33,-2.34,;7,-4.65,;5.67,-3.88,;5.67,-2.34,;7,-1.57,;7,-.03,;5.67,.74,;8.33,.74,;4.33,-4.65,;4.33,-6.19,;3,-3.88,;1.67,-4.65,;1.67,-6.19,;.33,-6.96,;.33,-8.5,;1.67,-9.27,;1.67,-10.81,;3,-11.58,;.33,-11.58,;.33,-3.88,;.33,-2.34,;-1,-4.65,;-2.34,-3.88,;-2.34,-2.34,;-1,-1.57,;-1,-.03,;.33,.74,;.33,2.28,;-3.67,-4.65,;-3.67,-6.19,;-5,-3.88,;-6.34,-4.65,;-6.34,-6.19,;-7.67,-6.96,;-7.67,-8.5,;-9,-9.27,;-6.34,-9.27,;-7.67,-3.88,;-7.67,-2.34,;-9,-4.65,;-10.34,-3.88,;-10.34,-2.34,;-11.67,-1.57,;-11.67,-4.65,;-11.67,-6.19,;-13,-3.88,;-14.34,-4.65,;-14.34,-6.19,;-15.67,-6.96,;-15.67,-8.5,;-17.01,-9.27,;-17.01,-10.81,;-15.67,-3.88,;-15.67,-2.34,;-17.01,-4.65,;-18.34,-3.88,;-18.34,-2.34,;-17.01,-1.57,;-17.01,-.03,;-15.67,.74,;-15.67,2.28,;-19.67,-4.65,;-21.01,-3.88,;-19.67,-6.19,;-18.43,-7.09,;-18.9,-8.55,;-20.44,-8.55,;-20.92,-7.09,;-22.38,-6.61,;-22.7,-5.11,;-23.53,-7.64,;-23.37,-9.18,;-24.77,-9.8,;-25.8,-8.66,;-25.03,-7.32,;-25.66,-5.92,;-27.19,-5.76,;-24.76,-4.67,;-25.38,-3.26,;-24.48,-2.02,;-26.91,-3.1,;-27.82,-4.35,;-27.54,-1.7,;-29.07,-1.54,;-29.98,-2.78,;-29.35,-4.19,;-30.26,-5.43,;-29.63,-6.84,;-30.53,-8.09,;-29.7,-.13,;-28.79,1.12,;-31.23,.03,;-31.86,1.44,;-30.95,2.68,;-31.58,4.09,;-33.11,4.25,;-30.67,5.34,;-33.39,1.6,;-34.29,.35,;-34.01,3.01,;-35.55,3.17,;-36.45,1.92,;-37.98,2.08,;-38.89,.84,;-40.42,1,;-38.26,-.57,;-36.17,4.57,;-35.27,5.82,;-37.7,4.74,;-38.73,3.59,;-40.14,4.22,;-39.98,5.75,;-38.47,6.07,;-37.85,7.48,;-36.32,7.64,;-38.75,8.72,;-40.28,8.56,;-40.91,7.15,;-42.44,6.99,;-43.07,5.59,;-44.6,5.42,;-45.5,6.67,;-47.04,6.51,;-44.88,8.08,;-41.19,9.81,;-40.56,11.21,;-42.72,9.65,)|
Show InChI InChI=1S/C149H243N47O42/c1-9-10-11-12-16-45-118(209)238-78-106(191-135(225)103(75-197)171-115(204)73-154)137(227)187-101(71-84-32-14-13-15-33-84)133(223)186-100(70-81(4)5)132(222)190-105(77-199)144(234)194-66-29-42-108(194)139(229)180-95(51-57-117(207)208)128(218)188-102(72-85-74-165-79-169-85)134(224)179-92(47-53-112(156)201)126(216)175-90(39-26-63-167-148(161)162)130(220)192-119(82(6)7)141(231)181-93(48-54-113(157)202)127(217)177-91(46-52-111(155)200)125(215)174-89(38-25-62-166-147(159)160)122(212)173-87(35-18-22-59-151)121(211)178-94(50-56-116(205)206)129(219)189-104(76-198)136(226)176-88(36-19-23-60-152)123(213)182-96(37-20-24-61-153)142(232)196-68-31-44-110(196)145(235)195-67-30-41-107(195)138(228)170-83(8)120(210)172-86(34-17-21-58-150)124(214)185-99(69-80(2)3)131(221)183-97(49-55-114(158)203)143(233)193-65-28-43-109(193)140(230)184-98(146(236)237)40-27-64-168-149(163)164/h9-16,32-33,45,74,79-83,86-110,119,197-199H,17-31,34-44,46-73,75-78,150-154H2,1-8H3,(H2,155,200)(H2,156,201)(H2,157,202)(H2,158,203)(H,165,169)(H,170,228)(H,171,204)(H,172,210)(H,173,212)(H,174,215)(H,175,216)(H,176,226)(H,177,217)(H,178,211)(H,179,224)(H,180,229)(H,181,231)(H,182,213)(H,183,221)(H,184,230)(H,185,214)(H,186,223)(H,187,227)(H,188,218)(H,189,219)(H,190,222)(H,191,225)(H,192,220)(H,205,206)(H,207,208)(H,236,237)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)/b10-9+,12-11?,45-16?/t83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,119-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.980n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]-MK-0677 as a radiolabeled liga...


J Med Chem 43: 4370-6 (2000)


BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50235501
PNG
(CHEMBL254707 | tert-butyl (R)-1-((R)-5-(cyclopropy...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CN(CC2CC2)c2ccccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C29H35F3N4O4/c1-28(2,3)40-27(39)34-21(15-19-9-5-4-6-10-19)25(37)33-22-17-35(16-20-13-14-20)23-11-7-8-12-24(23)36(26(22)38)18-29(30,31)32/h4-12,20-22H,13-18H2,1-3H3,(H,33,37)(H,34,39)/t21-,22-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells at a membrane potential of -70 mV by whole cell voltage clamp technique


Bioorg Med Chem Lett 18: 1963-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.123
BindingDB Entry DOI: 10.7270/Q24T6J4T
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50094058
PNG
(CHEMBL263544 | GSS(heptyl carbonyl)FLSPEHQ-NH2)
Show SMILES CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1S/C55H84N14O17/c1-4-5-6-7-11-16-46(76)86-29-41(68-52(82)39(27-70)61-44(73)25-56)53(83)65-37(23-32-13-9-8-10-14-32)50(80)64-36(22-31(2)3)49(79)67-40(28-71)55(85)69-21-12-15-42(69)54(84)63-35(18-20-45(74)75)48(78)66-38(24-33-26-59-30-60-33)51(81)62-34(47(58)77)17-19-43(57)72/h8-10,13-14,26,30-31,34-42,70-71H,4-7,11-12,15-25,27-29,56H2,1-3H3,(H2,57,72)(H2,58,77)(H,59,60)(H,61,73)(H,62,81)(H,63,84)(H,64,80)(H,65,83)(H,66,78)(H,67,79)(H,68,82)(H,74,75)/t34-,35-,36-,37-,38-,39-,40-,41-,42+/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]-MK-0677 as a radiolabeled liga...


J Med Chem 43: 4370-6 (2000)


BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50094051
PNG
(CHEMBL412565 | GSS(heptyl carboxamide)FLSPEHQRVQQR...)
Show SMILES CCCCCCCC(=O)NC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C76H121N23O23/c1-6-7-8-9-13-20-59(105)85-36-52(96-71(117)53(37-100)87-60(106)34-77)70(116)94-50(32-42-16-11-10-12-17-42)68(114)93-49(31-40(2)3)67(113)97-54(38-101)74(120)99-30-15-19-55(99)72(118)90-47(24-28-61(107)108)65(111)95-51(33-43-35-83-39-86-43)69(115)89-45(21-25-56(78)102)63(109)88-44(18-14-29-84-76(81)82)66(112)98-62(41(4)5)73(119)91-46(22-26-57(79)103)64(110)92-48(75(121)122)23-27-58(80)104/h10-12,16-17,35,39-41,44-55,62,100-101H,6-9,13-15,18-34,36-38,77H2,1-5H3,(H2,78,102)(H2,79,103)(H2,80,104)(H,83,86)(H,85,105)(H,87,106)(H,88,109)(H,89,115)(H,90,118)(H,91,119)(H,92,110)(H,93,114)(H,94,116)(H,95,111)(H,96,117)(H,97,113)(H,98,112)(H,107,108)(H,121,122)(H4,81,82,84)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55+,62-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]-MK-0677 as a radiolabeled liga...


J Med Chem 43: 4370-6 (2000)


BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216643
PNG
(CHEMBL248009 | tert-butyl (R)-3-(3-fluorophenyl)-1...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2cccc(F)c2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C27H34FN3O4/c1-17(2)31-23-12-7-6-10-19(23)13-14-21(25(31)33)29-24(32)22(30-26(34)35-27(3,4)5)16-18-9-8-11-20(28)15-18/h6-12,15,17,21-22H,13-14,16H2,1-5H3,(H,29,32)(H,30,34)/t21-,22-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50094057
PNG
(CHEMBL410108 | GSS(heptyl carbonyl)FLSPEHQRVQQ)
Show SMILES CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C76H120N22O24/c1-6-7-8-9-13-20-61(107)122-38-54(96-70(115)52(36-99)86-59(104)34-77)71(116)93-50(32-42-16-11-10-12-17-42)68(113)92-49(31-40(2)3)67(112)95-53(37-100)74(119)98-30-15-19-55(98)72(117)89-47(24-28-60(105)106)65(110)94-51(33-43-35-83-39-85-43)69(114)88-45(21-25-56(78)101)63(108)87-44(18-14-29-84-76(81)82)66(111)97-62(41(4)5)73(118)90-46(22-26-57(79)102)64(109)91-48(75(120)121)23-27-58(80)103/h10-12,16-17,35,39-41,44-55,62,99-100H,6-9,13-15,18-34,36-38,77H2,1-5H3,(H2,78,101)(H2,79,102)(H2,80,103)(H,83,85)(H,86,104)(H,87,108)(H,88,114)(H,89,117)(H,90,118)(H,91,109)(H,92,113)(H,93,116)(H,94,110)(H,95,112)(H,96,115)(H,97,111)(H,105,106)(H,120,121)(H4,81,82,84)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55+,62-/m0/s1
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n/an/a 9.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]-MK-0677 as a radiolabeled liga...


J Med Chem 43: 4370-6 (2000)


BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50422318
PNG
(CHEMBL2310894)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COC(=O)c1ccccc1)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:29.29,222.229,22.21,107.109,182.198,54.58,141.149,163.171,36.43,89.96,69.76,210.215,8.13,226.232,wD:150.152,157.163,171.183,131.140,98.105,122.129,45.52,60.67,111.120,78.87,4.4,196.204,17.17,(-23.58,13.02,;-22.88,11.65,;-21.34,11.57,;-23.72,10.36,;-25.26,10.44,;-26.1,9.15,;-25.4,7.78,;-23.86,7.7,;-26.24,6.48,;-27.77,6.56,;-28.61,5.27,;-30.15,5.35,;-30.99,4.06,;-32.53,4.14,;-25.54,5.11,;-26.37,3.82,;-27.91,3.9,;-25.68,2.45,;-24.14,2.37,;-26.51,1.16,;-25.81,-.22,;-24.28,-.3,;-26.65,-1.51,;-28.19,-1.59,;-28.59,-3.08,;-27.3,-3.91,;-26.1,-2.94,;-24.61,-3.34,;-23.53,-2.25,;-24.22,-4.83,;-25.18,-6.03,;-24.35,-7.32,;-22.86,-6.92,;-22.78,-5.38,;-21.49,-4.54,;-21.57,-3.01,;-20.11,-5.24,;-20.03,-6.78,;-18.66,-7.48,;-18.58,-9.02,;-17.21,-9.72,;-17.13,-11.25,;-18.82,-4.4,;-17.45,-5.1,;-17.37,-6.64,;-16.16,-4.26,;-16.24,-2.73,;-17.61,-2.03,;-17.69,-.49,;-19.06,.21,;-19.15,1.75,;-14.79,-4.96,;-13.49,-4.12,;-13.58,-2.59,;-12.12,-4.82,;-12.04,-6.36,;-13.33,-7.2,;-10.83,-3.98,;-9.46,-4.68,;-9.38,-6.22,;-8.17,-3.84,;-8.25,-2.31,;-9.62,-1.61,;-9.7,-.07,;-8.41,.77,;-11.07,.63,;-6.8,-4.54,;-5.5,-3.7,;-5.58,-2.17,;-4.13,-4.4,;-4.05,-5.94,;-2.68,-6.64,;-2.6,-8.18,;-1.23,-8.88,;-1.15,-10.42,;-2.84,-3.56,;-1.47,-4.26,;-1.39,-5.8,;-.18,-3.43,;-.26,-1.89,;-1.63,-1.19,;-1.71,.35,;-3.08,1.05,;-3.16,2.59,;-4.54,3.29,;-1.87,3.43,;1.2,-4.12,;2.49,-3.29,;2.41,-1.75,;3.86,-3.98,;3.94,-5.52,;5.31,-6.22,;5.39,-7.76,;6.77,-8.46,;4.1,-8.6,;5.15,-3.15,;6.52,-3.84,;6.6,-5.38,;7.81,-3.01,;7.73,-1.47,;6.36,-.77,;6.28,.77,;4.91,1.47,;7.57,1.61,;9.19,-3.7,;10.48,-2.87,;10.4,-1.33,;11.85,-3.56,;13.14,-2.73,;14.51,-3.43,;14.59,-4.96,;15.81,-2.59,;15.72,-1.05,;14.35,-.35,;14.27,1.19,;12.9,1.89,;12.82,3.43,;11.45,4.12,;14.11,4.26,;17.18,-3.29,;18.47,-2.45,;18.39,-.91,;19.84,-3.15,;21.13,-2.31,;21.05,-.77,;22.34,.07,;22.26,1.61,;23.86,.31,;19.92,-4.68,;21.29,-5.38,;21.38,-6.92,;22.59,-4.54,;22.51,-3.01,;23.8,-2.17,;23.88,-.63,;25.36,-.23,;26.2,-1.52,;25.23,-2.72,;23.96,-5.24,;25.25,-4.4,;26.09,-3.11,;26.62,-5.1,;26.7,-6.64,;25.41,-7.48,;25.49,-9.02,;26.86,-9.72,;24.2,-9.86,;27.91,-4.26,;29.29,-4.96,;29.37,-6.5,;30.58,-4.12,;30.66,-2.59,;32.15,-2.19,;32.98,-3.48,;32.01,-4.68,;32.41,-6.16,;31.32,-7.25,;33.9,-6.56,;34.99,-5.47,;34.59,-3.99,;34.3,-8.05,;35.79,-8.45,;36.88,-7.36,;36.19,-9.94,;35.1,-11.02,;33.61,-10.63,;32.52,-11.71,;33.21,-9.14,;37.67,-10.33,;38.07,-11.82,;36.98,-12.91,;39.56,-12.22,;40.65,-11.13,;40.25,-9.64,;38.76,-9.24,;38.36,-7.76,;39.45,-6.67,;40.94,-7.07,;41.34,-8.55,;39.96,-13.71,;41.45,-14.11,;42.53,-13.02,;41.84,-15.59,;40.76,-16.68,;39.27,-16.28,;38.18,-17.37,;36.69,-16.97,;38.58,-18.86,;37.49,-19.95,;37.89,-21.44,;39.38,-21.84,;40.46,-20.75,;40.07,-19.26,;43.33,-15.99,;43.73,-17.48,;42.64,-18.57,;45.22,-17.88,;46.31,-16.79,;45.91,-15.3,;45.62,-19.37,;47.1,-19.76,;48.19,-18.67,;47.5,-21.25,;48.99,-21.65,;11.93,-5.1,;10.64,-5.94,;13.3,-5.8,;-25.96,11.81,;-27.49,11.89,;-25.12,13.1,;-25.82,14.48,;-27.36,14.56,;-28.05,15.93,;-29.59,16.01,;-30.29,17.38,;-30.43,14.72,;-24.98,15.77,;-23.44,15.69,;-25.68,17.14,;-27.2,17.38,;-27.44,18.9,;-26.07,19.6,;-24.98,18.51,;-23.46,18.75,;-22.49,17.56,;-22.91,20.19,;-21.38,20.43,;-20.83,21.87,;-21.8,23.07,;-23.32,22.82,;-24.29,24.02,;-23.74,25.46,;-24.71,26.66,;-22.22,25.7,;-20.42,19.23,;-20.97,17.8,;-18.89,19.48,)|
Show InChI InChI=1S/C148H239N47O42/c1-78(2)67-98(129(219)182-96(47-53-113(157)202)141(231)192-63-25-42-108(192)138(228)183-97(144(234)235)39-24-62-167-148(162)163)184-122(212)85(33-14-18-56-149)171-118(208)81(7)169-136(226)106-40-27-65-194(106)143(233)109-43-28-66-195(109)140(230)95(36-17-21-59-152)181-121(211)87(35-16-20-58-151)175-134(224)103(74-197)188-127(217)93(48-54-115(204)205)177-119(209)86(34-15-19-57-150)172-120(210)88(37-22-60-165-146(158)159)173-123(213)90(44-50-110(154)199)176-125(215)92(46-52-112(156)201)180-139(229)117(80(5)6)191-128(218)89(38-23-61-166-147(160)161)174-124(214)91(45-51-111(155)200)178-132(222)101(70-84-72-164-77-168-84)187-126(216)94(49-55-116(206)207)179-137(227)107-41-26-64-193(107)142(232)104(75-198)189-130(220)99(68-79(3)4)185-131(221)100(69-82-29-10-8-11-30-82)186-135(225)105(76-237-145(236)83-31-12-9-13-32-83)190-133(223)102(73-196)170-114(203)71-153/h8-13,29-32,72,77-81,85-109,117,196-198H,14-28,33-71,73-76,149-153H2,1-7H3,(H2,154,199)(H2,155,200)(H2,156,201)(H2,157,202)(H,164,168)(H,169,226)(H,170,203)(H,171,208)(H,172,210)(H,173,213)(H,174,214)(H,175,224)(H,176,215)(H,177,209)(H,178,222)(H,179,227)(H,180,229)(H,181,211)(H,182,219)(H,183,228)(H,184,212)(H,185,221)(H,186,225)(H,187,216)(H,188,217)(H,189,220)(H,190,223)(H,191,218)(H,204,205)(H,206,207)(H,234,235)(H4,158,159,165)(H4,160,161,166)(H4,162,163,167)/t81-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,117-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]-MK-0677 as a radiolabeled liga...


J Med Chem 43: 4370-6 (2000)


BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216672
PNG
(CHEMBL248196 | tert-butyl (R)-3-(2,6-difluoropheny...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2c(F)cccc2F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C27H33F2N3O4/c1-16(2)32-23-12-7-6-9-17(23)13-14-21(25(32)34)30-24(33)22(31-26(35)36-27(3,4)5)15-18-19(28)10-8-11-20(18)29/h6-12,16,21-22H,13-15H2,1-5H3,(H,30,33)(H,31,35)/t21-,22-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM50399552
PNG
(CHEMBL1651027)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6@@H](-[#8])-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#16]-[#6]-[#6@@H]-3-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-4-[#6]-[#6@H](-[#8])-[#6]-[#6@H]-4-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6@@H](-[#8])-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6]-3=O)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C120H182N38O43S6/c1-53(165)91-114(197)138-66(10-4-6-26-122)95(178)136-68(12-8-28-132-120(129)130)98(181)149-81(107(190)139-69(93(126)176)29-55-13-19-58(167)20-14-55)49-204-207-52-84-110(193)153-80-48-203-202-47-64(123)94(177)135-65(9-3-5-25-121)97(180)147-78(45-163)117(200)156-38-61(170)32-85(156)111(194)133-37-90(175)134-74(41-159)102(185)145-76(43-161)105(188)152-83(109(192)148-79(46-164)118(201)158-40-63(172)34-87(158)113(196)155-92(54(2)166)115(198)146-77(44-162)103(186)140-70(30-56-15-21-59(168)22-16-56)99(182)141-72(35-88(124)173)100(183)150-84)51-206-205-50-82(151-104(187)75(42-160)144-96(179)67(137-106(80)189)11-7-27-131-119(127)128)108(191)143-73(36-89(125)174)116(199)157-39-62(171)33-86(157)112(195)142-71(101(184)154-91)31-57-17-23-60(169)24-18-57/h13-24,53-54,61-87,91-92,159-172H,3-12,25-52,121-123H2,1-2H3,(H2,124,173)(H2,125,174)(H2,126,176)(H,133,194)(H,134,175)(H,135,177)(H,136,178)(H,137,189)(H,138,197)(H,139,190)(H,140,186)(H,141,182)(H,142,195)(H,143,191)(H,144,179)(H,145,185)(H,146,198)(H,147,180)(H,148,192)(H,149,181)(H,150,183)(H,151,187)(H,152,188)(H,153,193)(H,154,184)(H,155,196)(H4,127,128,131)(H4,129,130,132)/t53-,54-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,91+,92+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 expressed HEK293 cells assessed as inhibition of calcium flux by FLIPR assay in presence of 4 mM of potassium


J Med Chem 55: 9847-55 (2012)


Article DOI: 10.1021/jm301056k
BindingDB Entry DOI: 10.7270/Q26W9C7J
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50223140
PNG
(CHEMBL429828 | N-((R)-1-((R)-1-isopropyl-2-oxo-2,3...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)c2ccccc2)C1=O
Show InChI InChI=1S/C30H30F3N3O4/c1-19(2)36-25-14-8-6-10-20(25)16-17-23(29(36)39)34-28(38)24(35-27(37)21-11-4-3-5-12-21)18-22-13-7-9-15-26(22)40-30(31,32)33/h3-15,19,23-24H,16-18H2,1-2H3,(H,34,38)(H,35,37)/t23-,24-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human sodium channel Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 6172-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.032
BindingDB Entry DOI: 10.7270/Q2X92B00
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216659
PNG
(CHEMBL248195 | tert-butyl (R)-3-(2,5-difluoropheny...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2cc(F)ccc2F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C27H33F2N3O4/c1-16(2)32-23-9-7-6-8-17(23)10-13-21(25(32)34)30-24(33)22(31-26(35)36-27(3,4)5)15-18-14-19(28)11-12-20(18)29/h6-9,11-12,14,16,21-22H,10,13,15H2,1-5H3,(H,30,33)(H,31,35)/t21-,22-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50235499
PNG
(CHEMBL438869 | tert-butyl (R)-1-((R)-5-benzyl-1-me...)
Show SMILES CN1c2ccccc2N(Cc2ccccc2)C[C@@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C31H35FN4O4/c1-31(2,3)40-30(39)34-24(18-22-14-8-9-15-23(22)32)28(37)33-25-20-36(19-21-12-6-5-7-13-21)27-17-11-10-16-26(27)35(4)29(25)38/h5-17,24-25H,18-20H2,1-4H3,(H,33,37)(H,34,39)/t24-,25-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1963-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.123
BindingDB Entry DOI: 10.7270/Q24T6J4T
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50223136
PNG
(CHEMBL249360 | N-((R)-1-((R)-7-chloro-1-isopropyl-...)
Show SMILES CC(C)N1c2ccc(Cl)cc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2ccc(F)cc2C(F)(F)F)C1=O
Show InChI InChI=1S/C30H27ClF5N3O3/c1-16(2)39-26-12-8-19(31)13-18(26)7-11-24(29(39)42)37-28(41)25(14-17-5-3-4-6-23(17)33)38-27(40)21-10-9-20(32)15-22(21)30(34,35)36/h3-6,8-10,12-13,15-16,24-25H,7,11,14H2,1-2H3,(H,37,41)(H,38,40)/t24-,25-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human sodium channel Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 6172-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.032
BindingDB Entry DOI: 10.7270/Q2X92B00
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50235501
PNG
(CHEMBL254707 | tert-butyl (R)-1-((R)-5-(cyclopropy...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CN(CC2CC2)c2ccccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C29H35F3N4O4/c1-28(2,3)40-27(39)34-21(15-19-9-5-4-6-10-19)25(37)33-22-17-35(16-20-13-14-20)23-11-7-8-12-24(23)36(26(22)38)18-29(30,31)32/h4-12,20-22H,13-18H2,1-3H3,(H,33,37)(H,34,39)/t21-,22-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1963-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.123
BindingDB Entry DOI: 10.7270/Q24T6J4T
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216675
PNG
(CHEMBL247648 | tert-butyl (R)-3-(2-fluoro-6-(trifl...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2c(F)cccc2C(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C28H33F4N3O4/c1-16(2)35-23-12-7-6-9-17(23)13-14-21(25(35)37)33-24(36)22(34-26(38)39-27(3,4)5)15-18-19(28(30,31)32)10-8-11-20(18)29/h6-12,16,21-22H,13-15H2,1-5H3,(H,33,36)(H,34,38)/t21-,22-/m1/s1
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n/an/a 32n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216642
PNG
(CHEMBL247829 | tert-butyl (R)-1-((S)-1-isopropyl-2...)
Show SMILES CC(C)N1c2ccccc2CC[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C28H34F3N3O5/c1-17(2)34-22-12-8-6-10-18(22)14-15-20(25(34)36)32-24(35)21(33-26(37)39-27(3,4)5)16-19-11-7-9-13-23(19)38-28(29,30)31/h6-13,17,20-21H,14-16H2,1-5H3,(H,32,35)(H,33,37)/t20-,21+/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216671
PNG
(CHEMBL247828 | tert-butyl (R)-1-((R)-1-isopropyl-2...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C28H34F3N3O5/c1-17(2)34-22-12-8-6-10-18(22)14-15-20(25(34)36)32-24(35)21(33-26(37)39-27(3,4)5)16-19-11-7-9-13-23(19)38-28(29,30)31/h6-13,17,20-21H,14-16H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1963-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.123
BindingDB Entry DOI: 10.7270/Q24T6J4T
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216671
PNG
(CHEMBL247828 | tert-butyl (R)-1-((R)-1-isopropyl-2...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C28H34F3N3O5/c1-17(2)34-22-12-8-6-10-18(22)14-15-20(25(34)36)32-24(35)21(33-26(37)39-27(3,4)5)16-19-11-7-9-13-23(19)38-28(29,30)31/h6-13,17,20-21H,14-16H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216671
PNG
(CHEMBL247828 | tert-butyl (R)-1-((R)-1-isopropyl-2...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C28H34F3N3O5/c1-17(2)34-22-12-8-6-10-18(22)14-15-20(25(34)36)32-24(35)21(33-26(37)39-27(3,4)5)16-19-11-7-9-13-23(19)38-28(29,30)31/h6-13,17,20-21H,14-16H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human sodium channel Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 6172-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.032
BindingDB Entry DOI: 10.7270/Q2X92B00
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM50399552
PNG
(CHEMBL1651027)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6@@H](-[#8])-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#16]-[#6]-[#6@@H]-3-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-4-[#6]-[#6@H](-[#8])-[#6]-[#6@H]-4-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6@@H](-[#8])-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6]-3=O)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C120H182N38O43S6/c1-53(165)91-114(197)138-66(10-4-6-26-122)95(178)136-68(12-8-28-132-120(129)130)98(181)149-81(107(190)139-69(93(126)176)29-55-13-19-58(167)20-14-55)49-204-207-52-84-110(193)153-80-48-203-202-47-64(123)94(177)135-65(9-3-5-25-121)97(180)147-78(45-163)117(200)156-38-61(170)32-85(156)111(194)133-37-90(175)134-74(41-159)102(185)145-76(43-161)105(188)152-83(109(192)148-79(46-164)118(201)158-40-63(172)34-87(158)113(196)155-92(54(2)166)115(198)146-77(44-162)103(186)140-70(30-56-15-21-59(168)22-16-56)99(182)141-72(35-88(124)173)100(183)150-84)51-206-205-50-82(151-104(187)75(42-160)144-96(179)67(137-106(80)189)11-7-27-131-119(127)128)108(191)143-73(36-89(125)174)116(199)157-39-62(171)33-86(157)112(195)142-71(101(184)154-91)31-57-17-23-60(169)24-18-57/h13-24,53-54,61-87,91-92,159-172H,3-12,25-52,121-123H2,1-2H3,(H2,124,173)(H2,125,174)(H2,126,176)(H,133,194)(H,134,175)(H,135,177)(H,136,178)(H,137,189)(H,138,197)(H,139,190)(H,140,186)(H,141,182)(H,142,195)(H,143,191)(H,144,179)(H,145,185)(H,146,198)(H,147,180)(H,148,192)(H,149,181)(H,150,183)(H,151,187)(H,152,188)(H,153,193)(H,154,184)(H,155,196)(H4,127,128,131)(H4,129,130,132)/t53-,54-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,91+,92+/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 expressed HEK293 cells assessed as inhibition of calcium flux by FLIPR assay in presence of 30 mM of potassium


J Med Chem 55: 9847-55 (2012)


Article DOI: 10.1021/jm301056k
BindingDB Entry DOI: 10.7270/Q26W9C7J
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216644
PNG
(CHEMBL445940 | tert-butyl (R)-3-(2-fluorophenyl)-1...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C27H34FN3O4/c1-17(2)31-23-13-9-7-10-18(23)14-15-21(25(31)33)29-24(32)22(30-26(34)35-27(3,4)5)16-19-11-6-8-12-20(19)28/h6-13,17,21-22H,14-16H2,1-5H3,(H,29,32)(H,30,34)/t21-,22-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50223139
PNG
(CHEMBL249358 | tert-butyl (R)-1-((R)-5-isopropyl-4...)
Show SMILES CC(C)N1c2ccccc2OC[C@@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C27H32F3N3O6/c1-16(2)33-20-11-7-9-13-22(20)37-15-19(24(33)35)31-23(34)18(32-25(36)39-26(3,4)5)14-17-10-6-8-12-21(17)38-27(28,29)30/h6-13,16,18-19H,14-15H2,1-5H3,(H,31,34)(H,32,36)/t18-,19-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human sodium channel Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 6172-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.032
BindingDB Entry DOI: 10.7270/Q2X92B00
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216657
PNG
(CHEMBL391392 | tert-butyl (R)-1-((R)-1-isopropyl-2...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C27H35N3O4/c1-18(2)30-23-14-10-9-13-20(23)15-16-21(25(30)32)28-24(31)22(17-19-11-7-6-8-12-19)29-26(33)34-27(3,4)5/h6-14,18,21-22H,15-17H2,1-5H3,(H,28,31)(H,29,33)/t21-,22-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50235517
PNG
(CHEMBL254699 | tert-butyl (R)-3-(2-fluorophenyl)-1...)
Show SMILES CN1c2ccccc2N(CC(F)(F)F)C[C@@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C26H30F4N4O4/c1-25(2,3)38-24(37)32-18(13-16-9-5-6-10-17(16)27)22(35)31-19-14-34(15-26(28,29)30)21-12-8-7-11-20(21)33(4)23(19)36/h5-12,18-19H,13-15H2,1-4H3,(H,31,35)(H,32,37)/t18-,19-/m1/s1
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n/an/a 47n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1963-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.123
BindingDB Entry DOI: 10.7270/Q24T6J4T
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50422310
PNG
(CHEMBL2310893)
Show SMILES CCCCCCCC(=O)OC[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:178.182,223.229,185.190,54.56,20.19,67.68,37.37,104.106,157.159,142.144,122.124,211.215,11.11,194.198,227.232,wD:97.99,45.45,151.153,26.25,58.59,166.168,77.79,113.115,133.135,86.88,203.207,189.194,(61.01,-15.33,;59.47,-15.44,;58.61,-14.16,;57.08,-14.27,;56.21,-13,;54.68,-13.11,;53.81,-11.83,;52.28,-11.94,;51.6,-13.33,;51.41,-10.67,;49.88,-10.78,;49.01,-9.5,;49.69,-8.12,;51.22,-8.01,;52.09,-9.28,;51.89,-6.62,;53.43,-6.51,;47.48,-9.61,;46.8,-11,;46.61,-8.34,;45.08,-8.45,;44.41,-9.83,;42.87,-9.94,;44.21,-7.17,;44.89,-5.79,;42.68,-7.28,;41.81,-6.01,;42.49,-4.62,;41.62,-3.35,;40.09,-3.46,;39.22,-2.18,;39.9,-.79,;41.43,-.68,;42.3,-1.96,;40.28,-6.12,;39.61,-7.5,;39.42,-4.84,;37.88,-4.95,;37.21,-6.34,;35.67,-6.45,;35,-7.83,;34.81,-5.17,;37.02,-3.68,;37.69,-2.29,;35.48,-3.79,;34.62,-2.51,;35.29,-1.13,;34.43,.15,;33.08,-2.62,;32.22,-1.35,;32.41,-4.01,;33.13,-5.36,;32.07,-6.47,;30.68,-5.8,;30.89,-4.28,;29.78,-3.21,;30.15,-1.71,;28.3,-3.64,;27.19,-2.57,;27.56,-1.07,;26.45,-.01,;26.82,1.49,;25.71,2.56,;28.3,1.92,;25.71,-2.99,;25.34,-4.49,;24.6,-1.93,;23.12,-2.35,;22.75,-3.85,;21.27,-4.28,;20.06,-3.33,;18.78,-4.19,;19.21,-5.67,;20.75,-5.72,;22.01,-1.29,;22.38,.21,;20.53,-1.71,;19.42,-.65,;19.79,.85,;21.27,1.28,;21.64,2.77,;20.53,3.84,;23.12,3.2,;17.95,-1.07,;17.58,-2.57,;16.84,-.01,;15.36,-.43,;14.25,.64,;14.62,2.13,;13.51,3.2,;13.88,4.69,;12.77,5.76,;13.14,7.26,;11.29,5.33,;14.99,-1.93,;16.1,-2.99,;13.51,-2.35,;12.4,-1.29,;12.77,.21,;11.66,1.28,;13.71,1.42,;10.92,-1.71,;10.55,-3.21,;9.81,-.65,;8.33,-1.07,;7.96,-2.57,;6.48,-2.99,;6.11,-4.49,;7.22,-5.56,;4.63,-4.92,;7.22,-.01,;7.59,1.49,;5.74,-.43,;4.63,.64,;5,2.13,;6.48,2.56,;6.85,4.05,;5.74,5.12,;8.33,4.48,;3.15,.21,;2.04,1.28,;2.78,-1.29,;1.3,-1.71,;.93,-3.21,;-.55,-3.64,;-.92,-5.13,;.19,-6.2,;-.18,-7.69,;.93,-8.76,;-1.66,-8.12,;.19,-.65,;.56,.85,;-1.29,-1.07,;-2.4,-.01,;-2.03,1.49,;-.55,1.92,;-.18,3.41,;1.3,3.84,;1.67,5.33,;-3.88,-.43,;-4.25,-1.93,;-4.99,.64,;-6.47,.21,;-6.84,-1.29,;-8.32,-1.71,;-8.69,-3.21,;-7.58,-4.28,;-10.17,-3.64,;-7.58,1.28,;-7.21,2.77,;-9.06,.85,;-10.17,1.92,;-9.8,3.41,;-10.91,4.48,;-11.65,1.49,;-12.02,-.01,;-12.76,2.56,;-14.24,2.13,;-14.61,.64,;-16.09,.21,;-16.46,-1.29,;-17.4,-2.5,;-16.82,-3.93,;-15.35,3.2,;-14.98,4.69,;-16.83,2.77,;-17.91,1.55,;-19.5,1.12,;-19.78,1.92,;-21.26,1.49,;-22.37,2.56,;-23.85,2.13,;-17.87,-.11,;-19.4,-.22,;-17,-1.38,;-15.47,-1.44,;-15.04,-2.91,;-16.31,-3.78,;-17.67,-3,;-19.01,-3.26,;-20.02,-2.1,;-19.51,-4.72,;-18.62,-5.98,;-19.55,-7.21,;-21,-6.71,;-20.98,-5.17,;-22.21,-4.24,;-23.63,-4.85,;-22.03,-2.72,;-23.26,-1.79,;-23.07,-.26,;-24.67,-2.4,;-24.86,-3.92,;-25.91,-1.47,;-27.32,-2.08,;-27.51,-3.6,;-26.27,-4.53,;-26.46,-6.06,;-25.23,-6.98,;-25.41,-8.51,;-28.55,-1.15,;-28.37,.38,;-29.97,-1.76,;-31.2,-.83,;-31.02,.7,;-32.25,1.62,;-33.66,1.02,;-32.06,3.15,;-32.62,-1.44,;-32.8,-2.96,;-33.85,-.51,;-35.27,-1.12,;-35.45,-2.64,;-36.87,-3.25,;-37.05,-4.78,;-38.47,-5.38,;-35.82,-5.7,;-36.5,-.19,;-36.31,1.34,;-37.91,-.8,;-38.26,-2.3,;-39.79,-2.43,;-40.4,-1.02,;-39.24,-0,;-39.37,1.53,;-38.11,2.41,;-40.77,2.18,;-40.91,3.71,;-42.3,4.36,;-42.44,5.89,;-43.84,6.54,;-43.97,8.08,;-42.71,8.96,;-42.85,10.49,;-41.32,8.31,;-39.65,4.6,;-38.25,3.95,;-39.78,6.13,)|
Show InChI InChI=1S/C149H249N47O42/c1-9-10-11-12-16-45-118(209)238-78-106(171-115(204)73-154)137(227)190-104(76-198)136(226)187-101(71-84-32-14-13-15-33-84)133(223)186-100(70-81(4)5)132(222)191-105(77-199)144(234)194-66-29-42-108(194)139(229)180-95(51-57-117(207)208)128(218)188-102(72-85-74-165-79-169-85)134(224)179-92(47-53-112(156)201)126(216)175-90(39-26-63-167-148(161)162)130(220)192-119(82(6)7)141(231)181-93(48-54-113(157)202)127(217)177-91(46-52-111(155)200)125(215)174-89(38-25-62-166-147(159)160)122(212)173-87(35-18-22-59-151)121(211)178-94(50-56-116(205)206)129(219)189-103(75-197)135(225)176-88(36-19-23-60-152)123(213)182-96(37-20-24-61-153)142(232)196-68-31-44-110(196)145(235)195-67-30-41-107(195)138(228)170-83(8)120(210)172-86(34-17-21-58-150)124(214)185-99(69-80(2)3)131(221)183-97(49-55-114(158)203)143(233)193-65-28-43-109(193)140(230)184-98(146(236)237)40-27-64-168-149(163)164/h13-15,32-33,74,79-83,86-110,119,197-199H,9-12,16-31,34-73,75-78,150-154H2,1-8H3,(H2,155,200)(H2,156,201)(H2,157,202)(H2,158,203)(H,165,169)(H,170,228)(H,171,204)(H,172,210)(H,173,212)(H,174,215)(H,175,216)(H,176,225)(H,177,217)(H,178,211)(H,179,224)(H,180,229)(H,181,231)(H,182,213)(H,183,221)(H,184,230)(H,185,214)(H,186,223)(H,187,226)(H,188,218)(H,189,219)(H,190,227)(H,191,222)(H,192,220)(H,205,206)(H,207,208)(H,236,237)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)/t83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,119-/m0/s1
Reactome pathway
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n/an/a 48n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]-MK-0677 as a radiolabeled liga...


J Med Chem 43: 4370-6 (2000)


BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50235512
PNG
(CHEMBL401343 | tert-butyl (R)-1-((R)-5-(cyclopropy...)
Show SMILES CN1c2ccccc2N(CC2CC2)C[C@@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C28H35FN4O4/c1-28(2,3)37-27(36)31-21(15-19-9-5-6-10-20(19)29)25(34)30-22-17-33(16-18-13-14-18)24-12-8-7-11-23(24)32(4)26(22)35/h5-12,18,21-22H,13-17H2,1-4H3,(H,30,34)(H,31,36)/t21-,22-/m1/s1
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n/an/a 49n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1963-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.123
BindingDB Entry DOI: 10.7270/Q24T6J4T
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50235513
PNG
(CHEMBL399886 | tert-butyl (R)-1-((R)-5-(cyclopropy...)
Show SMILES CC(C)N1c2ccccc2N(CC2CC2)C[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C30H40N4O4/c1-20(2)34-26-14-10-9-13-25(26)33(18-22-15-16-22)19-24(28(34)36)31-27(35)23(17-21-11-7-6-8-12-21)32-29(37)38-30(3,4)5/h6-14,20,22-24H,15-19H2,1-5H3,(H,31,35)(H,32,37)/t23-,24-/m1/s1
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n/an/a 52n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1963-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.123
BindingDB Entry DOI: 10.7270/Q24T6J4T
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50094055
PNG
(CHEMBL422461 | GSS(heptyl carbonyl)FL-NH2)
Show SMILES CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C31H50N6O8/c1-4-5-6-7-11-14-27(40)45-19-25(37-30(43)24(18-38)34-26(39)17-32)31(44)36-23(16-21-12-9-8-10-13-21)29(42)35-22(28(33)41)15-20(2)3/h8-10,12-13,20,22-25,38H,4-7,11,14-19,32H2,1-3H3,(H2,33,41)(H,34,39)(H,35,42)(H,36,44)(H,37,43)/t22-,23-,24-,25-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]-MK-0677 as a radiolabeled liga...


J Med Chem 43: 4370-6 (2000)


BindingDB Entry DOI: 10.7270/Q2T72GP0
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM50399551
PNG
(CHEMBL2180892)
Show SMILES COc1cccc(OC)c1CN1CCC(CC1)N(C1CC1)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H29F3N2O4S/c1-32-22-7-4-8-23(33-2)21(22)16-28-13-11-19(12-14-28)29(18-9-10-18)34(30,31)20-6-3-5-17(15-20)24(25,26)27/h3-8,15,18-19H,9-14,16H2,1-2H3
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n/an/a 60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Cav2.2 expressed HEK293 cells assessed as inhibition of calcium flux by FLIPR assay in presence of 30 mM of potassium


J Med Chem 55: 9847-55 (2012)


Article DOI: 10.1021/jm301056k
BindingDB Entry DOI: 10.7270/Q26W9C7J
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50233761
PNG
((R)-tert-butyl 1-oxo-1-((3-(1-phenylcyclopropyl)-3...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1c(F)ccc(F)c1F)C(=O)NCc1nc2cccnc2n1C1(CC1)c1ccccc1
Show InChI InChI=1S/C30H30F3N5O3/c1-29(2,3)41-28(40)37-23(16-19-20(31)11-12-21(32)25(19)33)27(39)35-17-24-36-22-10-7-15-34-26(22)38(24)30(13-14-30)18-8-5-4-6-9-18/h4-12,15,23H,13-14,16-17H2,1-3H3,(H,35,39)(H,37,40)/t23-/m1/s1
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n/an/a 63n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1696-701 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.047
BindingDB Entry DOI: 10.7270/Q2S46STP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216661
PNG
(CHEMBL247647 | tert-butyl (R)-3-(3-fluoro-2-(trifl...)
Show SMILES CC(C)N1c2ccccc2CC[C@@H](NC(=O)[C@@H](Cc2cccc(F)c2C(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C28H33F4N3O4/c1-16(2)35-22-12-7-6-9-17(22)13-14-20(25(35)37)33-24(36)21(34-26(38)39-27(3,4)5)15-18-10-8-11-19(29)23(18)28(30,31)32/h6-12,16,20-21H,13-15H2,1-5H3,(H,33,36)(H,34,38)/t20-,21-/m1/s1
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n/an/a 65n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216668
PNG
(CHEMBL248424 | tert-butyl (R)-3-(4-fluorophenyl)-1...)
Show SMILES CN1c2ccccc2C(=N[C@@H](NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)OC(C)(C)C)C1=O)c1ccccc1 |c:9|
Show InChI InChI=1S/C30H31FN4O4/c1-30(2,3)39-29(38)32-23(18-19-14-16-21(31)17-15-19)27(36)34-26-28(37)35(4)24-13-9-8-12-22(24)25(33-26)20-10-6-5-7-11-20/h5-17,23,26H,18H2,1-4H3,(H,32,38)(H,34,36)/t23-,26+/m1/s1
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n/an/a 71n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50235511
PNG
(CHEMBL253819 | tert-butyl (R)-1-((R)-5-(cyclopropy...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1OC(F)(F)F)C(=O)N[C@@H]1CN(CC2CC2)c2ccccc2N(CC(F)(F)F)C1=O
Show InChI InChI=1S/C30H34F6N4O5/c1-28(2,3)45-27(43)38-20(14-19-8-4-7-11-24(19)44-30(34,35)36)25(41)37-21-16-39(15-18-12-13-18)22-9-5-6-10-23(22)40(26(21)42)17-29(31,32)33/h4-11,18,20-21H,12-17H2,1-3H3,(H,37,41)(H,38,43)/t20-,21-/m1/s1
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n/an/a 73n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1963-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.123
BindingDB Entry DOI: 10.7270/Q24T6J4T
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50235510
PNG
(CHEMBL254928 | tert-butyl (R)-1-((R)-5-(cyclopropy...)
Show SMILES CC(C)N1c2ccccc2N(CC2CC2)C[C@@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C31H39F3N4O5/c1-19(2)38-25-12-8-7-11-24(25)37(17-20-14-15-20)18-23(28(38)40)35-27(39)22(36-29(41)43-30(3,4)5)16-21-10-6-9-13-26(21)42-31(32,33)34/h6-13,19-20,22-23H,14-18H2,1-5H3,(H,35,39)(H,36,41)/t22-,23-/m1/s1
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n/an/a 75n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1963-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.123
BindingDB Entry DOI: 10.7270/Q24T6J4T
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50216640
PNG
(CHEMBL393473 | tert-butyl (R)-1-((R)-1-(cyclopropy...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCc2ccccc2N(CC2CC2)C1=O
Show InChI InChI=1S/C28H35N3O4/c1-28(2,3)35-27(34)30-23(17-19-9-5-4-6-10-19)25(32)29-22-16-15-21-11-7-8-12-24(21)31(26(22)33)18-20-13-14-20/h4-12,20,22-23H,13-18H2,1-3H3,(H,29,32)(H,30,34)/t22-,23-/m1/s1
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n/an/a 78n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 4630-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.076
BindingDB Entry DOI: 10.7270/Q2HX1CCF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50223150
PNG
(CHEMBL250756 | tert-butyl (R)-1-(9-isopropyl-8-oxo...)
Show SMILES CC(C)N1c2ncccc2CCC(NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C27H33F3N4O5/c1-16(2)34-22-17(10-8-14-31-22)12-13-19(24(34)36)32-23(35)20(33-25(37)39-26(3,4)5)15-18-9-6-7-11-21(18)38-27(28,29)30/h6-11,14,16,19-20H,12-13,15H2,1-5H3,(H,32,35)(H,33,37)/t19?,20-/m1/s1
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n/an/a 79n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human sodium channel Nav1.7 by FRET assay


Bioorg Med Chem Lett 17: 6172-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.032
BindingDB Entry DOI: 10.7270/Q2X92B00
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50233780
PNG
((R)-tert-butyl 1-((3-benzyl-3H-imidazo[4,5-b]pyrid...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1Cc1ccccc1
Show InChI InChI=1S/C29H30F3N5O3/c1-28(2,3)40-27(39)36-23(16-20-12-7-8-13-21(20)29(30,31)32)26(38)34-17-24-35-22-14-9-15-33-25(22)37(24)18-19-10-5-4-6-11-19/h4-15,23H,16-18H2,1-3H3,(H,34,38)(H,36,39)/t23-/m1/s1
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n/an/a 80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1696-701 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.047
BindingDB Entry DOI: 10.7270/Q2S46STP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50235498
PNG
(CHEMBL253877 | tert-butyl (R)-1-((R)-5-(cyclobutyl...)
Show SMILES CN1c2ccccc2N(CC2CCC2)C[C@@H](NC(=O)[C@@H](Cc2ccccc2F)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C29H37FN4O4/c1-29(2,3)38-28(37)32-22(16-20-12-5-6-13-21(20)30)26(35)31-23-18-34(17-19-10-9-11-19)25-15-8-7-14-24(25)33(4)27(23)36/h5-8,12-15,19,22-23H,9-11,16-18H2,1-4H3,(H,31,35)(H,32,37)/t22-,23-/m1/s1
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n/an/a 81n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 sodium channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1963-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.123
BindingDB Entry DOI: 10.7270/Q24T6J4T
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50233795
PNG
((R)-tert-butyl 1-oxo-1-((3-(2,2,2-trifluoroethyl)-...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C(F)(F)F)C(=O)NCc1nc2cccnc2n1CC(F)(F)F
Show InChI InChI=1S/C24H25F6N5O3/c1-22(2,3)38-21(37)34-17(11-14-7-4-5-8-15(14)24(28,29)30)20(36)32-12-18-33-16-9-6-10-31-19(16)35(18)13-23(25,26)27/h4-10,17H,11-13H2,1-3H3,(H,32,36)(H,34,37)/t17-/m1/s1
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n/an/a 81n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1696-701 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.047
BindingDB Entry DOI: 10.7270/Q2S46STP
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50233771
PNG
((R)-tert-butyl 1-((3-neopentyl-3H-imidazo[4,5-b]py...)
Show SMILES CC(C)(C)Cn1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc12
Show InChI InChI=1S/C27H34F3N5O3/c1-25(2,3)16-35-21(33-19-12-9-13-31-22(19)35)15-32-23(36)20(34-24(37)38-26(4,5)6)14-17-10-7-8-11-18(17)27(28,29)30/h7-13,20H,14-16H2,1-6H3,(H,32,36)(H,34,37)/t20-/m1/s1
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n/an/a 83n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Blockade of human Nav1.7 channel expressed in HEK293 cells by FRET assay


Bioorg Med Chem Lett 18: 1696-701 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.047
BindingDB Entry DOI: 10.7270/Q2S46STP
More data for this
Ligand-Target Pair
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