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Ligand

NameCID 16214685
Molecular formulaC142H223N39O40S
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
Molecular weight3148.64
Hydrogen bond acceptor48
Hydrogen bond donor48
XlogP-12.0
SynonymsN/A
Inchi KeyGDQXRMJXFNQXMJ-QYHUGZLJSA-N
Inchi IDInChI=1S/C142H223N39O40S/c1-16-75(10)113(178-108(190)66-155-119(199)101(63-109(191)192)171-134(214)104(67-182)175-118(198)88(146)62-84-65-152-70-156-84)138(218)172-100(58-80-28-18-17-19-29-80)132(212)181-114(79(14)185)139(219)173-102(64-110(193)194)131(211)177-106(69-184)135(215)170-99(61-83-39-45-87(188)46-40-83)130(210)176-105(68-183)133(213)163-93(34-27-54-154-142(150)151)125(205)168-97(59-81-35-41-85(186)42-36-81)128(208)162-92(33-26-53-153-141(148)149)123(203)160-89(30-20-23-50-143)121(201)164-94(47-48-107(147)189)126(206)165-95(49-55-222-15)120(200)158-78(13)117(197)179-111(73(6)7)136(216)166-91(32-22-25-52-145)122(202)161-90(31-21-24-51-144)124(204)169-98(60-82-37-43-86(187)44-38-82)129(209)167-96(56-71(2)3)127(207)159-76(11)115(195)157-77(12)116(196)180-112(74(8)9)137(217)174-103(140(220)221)57-72(4)5/h17-19,28-29,35-46,65,70-79,88-106,111-114,182-188H,16,20-27,30-34,47-64,66-69,143-146H2,1-15H3,(H2,147,189)(H,152,156)(H,155,199)(H,157,195)(H,158,200)(H,159,207)(H,160,203)(H,161,202)(H,162,208)(H,163,213)(H,164,201)(H,165,206)(H,166,216)(H,167,209)(H,168,205)(H,169,204)(H,170,215)(H,171,214)(H,172,218)(H,173,219)(H,174,217)(H,175,198)(H,176,210)(H,177,211)(H,178,190)(H,179,197)(H,180,196)(H,181,212)(H,191,192)(H,193,194)(H,220,221)(H4,148,149,153)(H4,150,151,154)/t75-,76-,77-,78-,79+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,111-,112-,113-,114-/m0/s1
PubChem CID16214685
ChEMBLCHEMBL219499
IUPHARN/A
BindingDB50200209
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
93902Pituitary adenylate cyclase-activating polypeptide type I receptorP41586ADCYAP1R1Homo sapiens (Human)468
93901Vasoactive intestinal polypeptide receptor 1P32241VIPR1Homo sapiens (Human)457
93900Vasoactive intestinal polypeptide receptor 2P41587VIPR2Homo sapiens (Human)438

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