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Ligand

NameVIP Ala8
Molecular formulaC146H238N44O40S
IUPAC name(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
Molecular weight3281.84
Hydrogen bond acceptor48
Hydrogen bond donor48
XlogP-11.8
SynonymsBDBM85889
Inchi KeyIZDCEEARXCLTKH-OCPWAOQESA-N
Inchi IDInChI=1S/C146H238N44O40S/c1-19-75(12)114(142(228)182-98(57-72(6)7)131(217)174-95(117(155)203)62-108(152)198)188-139(225)106(68-192)185-135(221)103(64-110(154)200)180-132(218)97(56-71(4)5)177-133(219)99(59-82-38-42-85(195)43-39-82)178-126(212)89(34-24-27-50-148)168-124(210)90(35-25-28-51-149)172-140(226)112(73(8)9)186-119(205)77(14)164-122(208)94(48-54-231-18)171-128(214)93(46-47-107(151)197)170-123(209)88(33-23-26-49-147)167-125(211)91(36-29-52-161-145(156)157)169-130(216)96(55-70(2)3)176-127(213)92(37-30-53-162-146(158)159)173-144(230)116(80(17)194)190-136(222)100(60-83-40-44-86(196)45-41-83)179-134(220)102(63-109(153)199)175-118(204)76(13)166-143(229)115(79(16)193)189-137(223)101(58-81-31-21-20-22-32-81)183-141(227)113(74(10)11)187-120(206)78(15)165-129(215)104(65-111(201)202)181-138(224)105(67-191)184-121(207)87(150)61-84-66-160-69-163-84/h20-22,31-32,38-45,66,69-80,87-106,112-116,191-196H,19,23-30,33-37,46-65,67-68,147-150H2,1-18H3,(H2,151,197)(H2,152,198)(H2,153,199)(H2,154,200)(H2,155,203)(H,160,163)(H,164,208)(H,165,215)(H,166,229)(H,167,211)(H,168,210)(H,169,216)(H,170,209)(H,171,214)(H,172,226)(H,173,230)(H,174,217)(H,175,204)(H,176,213)(H,177,219)(H,178,212)(H,179,220)(H,180,218)(H,181,224)(H,182,228)(H,183,227)(H,184,207)(H,185,221)(H,186,205)(H,187,206)(H,188,225)(H,189,223)(H,190,222)(H,201,202)(H4,156,157,161)(H4,158,159,162)/t75-,76-,77-,78-,79+,80+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,112-,113-,114-,115-,116?/m0/s1
PubChem CID91899031
ChEMBLN/A
IUPHARN/A
BindingDB85889
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
145208Vasoactive intestinal polypeptide receptor 2P41587VIPR2Homo sapiens (Human)438
145209Vasoactive intestinal polypeptide receptor 2P35000Vipr2Rattus norvegicus (Rat)437

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