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Ligand

NameVIP Ala1
Molecular formulaC144H236N42O42S
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]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
Molecular weight3259.78
Hydrogen bond acceptor49
Hydrogen bond donor48
XlogP-14.8
SynonymsBDBM85926
Inchi KeyFBDXJZHMLLRQFQ-GQYCVXJQSA-N
Inchi IDInChI=1S/C144H236N42O42S/c1-19-73(12)112(140(226)177-94(57-70(6)7)128(214)169-91(115(153)201)61-105(150)194)184-137(223)103(67-188)181-132(218)99(63-107(152)196)174-129(215)93(56-69(4)5)171-130(216)95(59-80-38-42-82(191)43-39-80)172-123(209)85(34-24-27-50-146)163-121(207)86(35-25-28-51-147)167-138(224)110(71(8)9)182-117(203)75(14)160-119(205)90(48-54-229-18)166-125(211)89(46-47-104(149)193)165-120(206)84(33-23-26-49-145)162-122(208)87(36-29-52-158-143(154)155)164-127(213)92(55-68(2)3)170-124(210)88(37-30-53-159-144(156)157)168-141(227)113(77(16)189)185-134(220)96(60-81-40-44-83(192)45-41-81)173-131(217)98(62-106(151)195)175-133(219)101(65-109(199)200)179-142(228)114(78(17)190)186-135(221)97(58-79-31-21-20-22-32-79)178-139(225)111(72(10)11)183-118(204)76(15)161-126(212)100(64-108(197)198)176-136(222)102(66-187)180-116(202)74(13)148/h20-22,31-32,38-45,68-78,84-103,110-114,187-192H,19,23-30,33-37,46-67,145-148H2,1-18H3,(H2,149,193)(H2,150,194)(H2,151,195)(H2,152,196)(H2,153,201)(H,160,205)(H,161,212)(H,162,208)(H,163,207)(H,164,213)(H,165,206)(H,166,211)(H,167,224)(H,168,227)(H,169,214)(H,170,210)(H,171,216)(H,172,209)(H,173,217)(H,174,215)(H,175,219)(H,176,222)(H,177,226)(H,178,225)(H,179,228)(H,180,202)(H,181,218)(H,182,203)(H,183,204)(H,184,223)(H,185,220)(H,186,221)(H,197,198)(H,199,200)(H4,154,155,158)(H4,156,157,159)/t73-,74-,75-,76-,77+,78+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,110-,111-,112-,113?,114-/m0/s1
PubChem CID91899055
ChEMBLN/A
IUPHARN/A
BindingDB85926
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
74099Vasoactive intestinal polypeptide receptor 2P35000Vipr2Rattus norvegicus (Rat)437
74100Vasoactive intestinal polypeptide receptor 2P41587VIPR2Homo sapiens (Human)438

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