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Ligand

NameNPY8-20, Ahx
Molecular formulaC135H208N40O36
IUPAC name(3S)-4-[[(2S)-4-amino-1-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
Molecular weight2967.39
Hydrogen bond acceptor42
Hydrogen bond donor45
XlogP-9.2
SynonymsBDBM85375
Inchi KeyPVHBYSFXBRPWJD-KONMEJKOSA-N
Inchi IDInChI=1S/C135H208N40O36/c1-11-71(8)108(129(208)168-96(62-104(140)185)120(199)163-91(55-69(4)5)122(201)171-107(70(6)7)128(207)173-109(73(10)178)130(209)159-86(25-19-51-152-135(146)147)113(192)158-87(45-46-102(138)183)116(195)156-84(23-17-49-150-133(142)143)114(193)161-89(110(141)189)57-75-31-39-80(180)40-32-75)172-123(202)93(59-77-35-43-82(182)44-36-77)164-119(198)94(60-78-64-148-67-153-78)165-115(194)85(24-18-50-151-134(144)145)157-117(196)90(54-68(2)3)162-111(190)72(9)154-124(203)98(65-176)169-118(197)92(58-76-33-41-81(181)42-34-76)155-105(186)28-13-12-16-48-149-112(191)95(61-103(139)184)166-121(200)97(63-106(187)188)167-126(205)101-27-21-53-175(101)132(211)88(22-14-15-47-136)160-125(204)99(66-177)170-127(206)100-26-20-52-174(100)131(210)83(137)56-74-29-37-79(179)38-30-74/h29-44,64,67-73,83-101,107-109,176-182H,11-28,45-63,65-66,136-137H2,1-10H3,(H2,138,183)(H2,139,184)(H2,140,185)(H2,141,189)(H,148,153)(H,149,191)(H,154,203)(H,155,186)(H,156,195)(H,157,196)(H,158,192)(H,159,209)(H,160,204)(H,161,193)(H,162,190)(H,163,199)(H,164,198)(H,165,194)(H,166,200)(H,167,205)(H,168,208)(H,169,197)(H,170,206)(H,171,201)(H,172,202)(H,173,207)(H,187,188)(H4,142,143,150)(H4,144,145,151)(H4,146,147,152)/t71-,72-,73+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,107-,108-,109-/m0/s1
PubChem CID91898959
ChEMBLN/A
IUPHARN/A
BindingDB85375
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
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
269785Neuropeptide Y receptor type 2Q9Z2D5NPY2RCavia porcellus (Guinea pig)381

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