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Ligand

NameVIP Ala5
Molecular formulaC145H234N44O42S
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]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-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 weight3297.79
Hydrogen bond acceptor50
Hydrogen bond donor49
XlogP-16.0
SynonymsBDBM85916
Inchi KeySYEUVXWXXWQXNY-WSYBYEIDSA-N
Inchi IDInChI=1S/C145H234N44O42S/c1-17-73(10)113(141(229)182-96(55-71(6)7)130(218)173-93(116(154)204)60-107(151)197)187-139(227)105(67-191)185-134(222)101(62-109(153)199)179-131(219)95(54-70(4)5)176-132(220)97(57-80-36-40-83(194)41-37-80)177-125(213)87(32-22-25-48-147)167-123(211)88(33-23-26-49-148)171-140(228)112(72(8)9)186-119(207)76(13)164-121(209)92(46-52-232-16)170-127(215)91(44-45-106(150)196)169-122(210)86(31-21-24-47-146)166-124(212)89(34-27-50-160-144(155)156)168-129(217)94(53-69(2)3)175-126(214)90(35-28-51-161-145(157)158)172-142(230)114(77(14)192)188-137(225)99(58-81-38-42-84(195)43-39-81)178-133(221)100(61-108(152)198)180-135(223)103(64-111(202)203)183-143(231)115(78(15)193)189-136(224)98(56-79-29-19-18-20-30-79)174-118(206)75(12)163-117(205)74(11)165-128(216)102(63-110(200)201)181-138(226)104(66-190)184-120(208)85(149)59-82-65-159-68-162-82/h18-20,29-30,36-43,65,68-78,85-105,112-115,190-195H,17,21-28,31-35,44-64,66-67,146-149H2,1-16H3,(H2,150,196)(H2,151,197)(H2,152,198)(H2,153,199)(H2,154,204)(H,159,162)(H,163,205)(H,164,209)(H,165,216)(H,166,212)(H,167,211)(H,168,217)(H,169,210)(H,170,215)(H,171,228)(H,172,230)(H,173,218)(H,174,206)(H,175,214)(H,176,220)(H,177,213)(H,178,221)(H,179,219)(H,180,223)(H,181,226)(H,182,229)(H,183,231)(H,184,208)(H,185,222)(H,186,207)(H,187,227)(H,188,225)(H,189,224)(H,200,201)(H,202,203)(H4,155,156,160)(H4,157,158,161)/t73-,74-,75-,76-,77+,78+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,112-,113-,114?,115-/m0/s1
PubChem CID91899049
ChEMBLN/A
IUPHARN/A
BindingDB85916
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
326129Vasoactive intestinal polypeptide receptor 2P35000Vipr2Rattus norvegicus (Rat)437
326130Vasoactive intestinal polypeptide receptor 2P41587VIPR2Homo sapiens (Human)438

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