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Ligand

NameVIP Ala28
Molecular formulaC146H237N43O41S
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-amino-1-oxopropan-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]-3-carboxy-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 weight3282.82
Hydrogen bond acceptor49
Hydrogen bond donor48
XlogP-13.5
SynonymsBDBM85892
Inchi KeyFZOAIDCPUIJDFW-LIPBRQCSSA-N
Inchi IDInChI=1S/C146H237N43O41S/c1-19-75(12)114(142(228)180-95(55-70(2)3)128(214)163-76(13)117(154)203)187-139(225)106(68-191)184-134(220)102(63-109(153)198)177-131(217)97(57-72(6)7)174-132(218)98(59-82-38-42-85(194)43-39-82)175-125(211)89(34-24-27-50-148)167-123(209)90(35-25-28-51-149)171-140(226)112(73(8)9)185-118(204)77(14)164-121(207)94(48-54-231-18)170-127(213)93(46-47-107(151)196)169-122(208)88(33-23-26-49-147)166-124(210)91(36-29-52-160-145(155)156)168-130(216)96(56-71(4)5)173-126(212)92(37-30-53-161-146(157)158)172-143(229)115(79(16)192)188-136(222)99(60-83-40-44-86(195)45-41-83)176-133(219)101(62-108(152)197)178-135(221)104(65-111(201)202)182-144(230)116(80(17)193)189-137(223)100(58-81-31-21-20-22-32-81)181-141(227)113(74(10)11)186-119(205)78(15)165-129(215)103(64-110(199)200)179-138(224)105(67-190)183-120(206)87(150)61-84-66-159-69-162-84/h20-22,31-32,38-45,66,69-80,87-106,112-116,190-195H,19,23-30,33-37,46-65,67-68,147-150H2,1-18H3,(H2,151,196)(H2,152,197)(H2,153,198)(H2,154,203)(H,159,162)(H,163,214)(H,164,207)(H,165,215)(H,166,210)(H,167,209)(H,168,216)(H,169,208)(H,170,213)(H,171,226)(H,172,229)(H,173,212)(H,174,218)(H,175,211)(H,176,219)(H,177,217)(H,178,221)(H,179,224)(H,180,228)(H,181,227)(H,182,230)(H,183,206)(H,184,220)(H,185,204)(H,186,205)(H,187,225)(H,188,222)(H,189,223)(H,199,200)(H,201,202)(H4,155,156,160)(H4,157,158,161)/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 CID91899033
ChEMBLN/A
IUPHARN/A
BindingDB85892
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
91102Vasoactive intestinal polypeptide receptor 2P41587VIPR2Homo sapiens (Human)438
91103Vasoactive intestinal polypeptide receptor 2P35000Vipr2Rattus norvegicus (Rat)437

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