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Ligand

Name91869-58-8
Molecular formulaC150H248N44O42
IUPAC name(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
Molecular weight3339.9
Hydrogen bond acceptor48
Hydrogen bond donor52
XlogP-11.3
Synonyms(Nle27)-grf(1-29)amide(human)
Inchi KeyGCPGAOHDESAYMR-FCIKWAMUSA-N
Inchi IDInChI=1S/C150H248N44O42/c1-20-23-36-91(129(218)188-108(71-196)142(231)172-90(120(157)209)39-31-56-164-148(158)159)178-145(234)118(79(15)22-3)193-140(229)106(68-115(207)208)184-131(220)97(51-53-111(155)202)177-134(223)99(60-74(6)7)182-135(224)100(61-75(8)9)180-128(217)92(37-27-29-54-151)174-126(215)94(40-32-57-165-149(160)161)173-121(210)81(17)170-141(230)107(70-195)189-136(225)101(62-76(10)11)181-130(219)96(50-52-110(154)201)171-113(204)69-167-125(214)98(59-73(4)5)185-144(233)116(77(12)13)191-132(221)93(38-28-30-55-152)175-127(216)95(41-33-58-166-150(162)163)176-137(226)102(65-86-44-48-88(200)49-45-86)183-143(232)109(72-197)190-138(227)104(66-112(156)203)187-147(236)119(83(19)198)194-139(228)103(64-84-34-25-24-26-35-84)186-146(235)117(78(14)21-2)192-123(212)82(18)169-133(222)105(67-114(205)206)179-122(211)80(16)168-124(213)89(153)63-85-42-46-87(199)47-43-85/h24-26,34-35,42-49,73-83,89-109,116-119,195-200H,20-23,27-33,36-41,50-72,151-153H2,1-19H3,(H2,154,201)(H2,155,202)(H2,156,203)(H2,157,209)(H,167,214)(H,168,213)(H,169,222)(H,170,230)(H,171,204)(H,172,231)(H,173,210)(H,174,215)(H,175,216)(H,176,226)(H,177,223)(H,178,234)(H,179,211)(H,180,217)(H,181,219)(H,182,224)(H,183,232)(H,184,220)(H,185,233)(H,186,235)(H,187,236)(H,188,218)(H,189,225)(H,190,227)(H,191,221)(H,192,212)(H,193,229)(H,194,228)(H,205,206)(H,207,208)(H4,158,159,164)(H4,160,161,165)(H4,162,163,166)/t78-,79-,80-,81-,82-,83+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,116-,117-,118-,119-/m0/s1
PubChem CID102601486
ChEMBLCHEMBL1791241
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
93143Growth hormone-releasing hormone receptorQ02644GhrhrRattus norvegicus (Rat)464

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