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Ligand

NameVIP Ala21
Molecular formulaC144H231N43O42S
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)-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-oxopropan-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 weight3268.75
Hydrogen bond acceptor49
Hydrogen bond donor48
XlogP-14.8
SynonymsBDBM85878
Inchi KeyAVPSJLTYXTYEJX-GKDYZWDQSA-N
Inchi IDInChI=1S/C144H231N43O42S/c1-19-72(12)112(140(227)178-94(53-69(6)7)128(215)170-91(115(152)202)58-105(149)195)185-137(224)103(65-189)182-132(219)99(60-107(151)197)175-129(216)93(52-68(4)5)173-130(217)95(55-79-35-39-82(192)40-36-79)171-116(203)73(13)161-120(207)85(31-23-25-46-145)168-138(225)110(70(8)9)183-117(204)74(14)162-121(208)90(45-50-230-18)167-125(212)89(43-44-104(148)194)166-122(209)86(32-24-26-47-146)164-123(210)87(33-27-48-158-143(153)154)165-127(214)92(51-67(2)3)172-124(211)88(34-28-49-159-144(155)156)169-141(228)113(76(16)190)186-134(221)96(56-80-37-41-83(193)42-38-80)174-131(218)98(59-106(150)196)176-133(220)101(62-109(200)201)180-142(229)114(77(17)191)187-135(222)97(54-78-29-21-20-22-30-78)179-139(226)111(71(10)11)184-118(205)75(15)163-126(213)100(61-108(198)199)177-136(223)102(64-188)181-119(206)84(147)57-81-63-157-66-160-81/h20-22,29-30,35-42,63,66-77,84-103,110-114,188-193H,19,23-28,31-34,43-62,64-65,145-147H2,1-18H3,(H2,148,194)(H2,149,195)(H2,150,196)(H2,151,197)(H2,152,202)(H,157,160)(H,161,207)(H,162,208)(H,163,213)(H,164,210)(H,165,214)(H,166,209)(H,167,212)(H,168,225)(H,169,228)(H,170,215)(H,171,203)(H,172,211)(H,173,217)(H,174,218)(H,175,216)(H,176,220)(H,177,223)(H,178,227)(H,179,226)(H,180,229)(H,181,206)(H,182,219)(H,183,204)(H,184,205)(H,185,224)(H,186,221)(H,187,222)(H,198,199)(H,200,201)(H4,153,154,158)(H4,155,156,159)/t72-,73-,74-,75-,76+,77+,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 CID91899021
ChEMBLN/A
IUPHARN/A
BindingDB85878
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
15531Vasoactive intestinal polypeptide receptor 2P41587VIPR2Homo sapiens (Human)438
15532Vasoactive intestinal polypeptide receptor 2P35000Vipr2Rattus norvegicus (Rat)437

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