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Ligand

NameCHEMBL3884667
Molecular formulaC148H240N44O42
IUPAC name(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,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-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-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 weight3307.81
Hydrogen bond acceptor49
Hydrogen bond donor51
XlogP-13.6
SynonymsBDBM50208990
Inchi KeyLLIMSNWZTXGWMF-WVZLWLPQSA-N
Inchi IDInChI=1S/C148H240N44O42/c1-19-76(14)116(144(232)183-98(56-73(8)9)132(220)174-94(119(157)207)61-109(154)200)190-141(229)107(68-194)187-136(224)103(63-111(156)202)180-133(221)97(55-72(6)7)177-134(222)99(58-82-38-42-85(197)43-39-82)178-126(214)89(34-24-27-49-150)169-124(212)90(35-25-28-50-151)172-142(230)114(74(10)11)188-120(208)77(15)166-129(217)95(53-70(2)3)175-128(216)93(46-47-108(153)199)171-123(211)88(33-23-26-48-149)168-125(213)91(36-29-51-163-147(158)159)170-131(219)96(54-71(4)5)176-127(215)92(37-30-52-164-148(160)161)173-145(233)117(79(17)195)191-138(226)100(59-83-40-44-86(198)45-41-83)179-135(223)102(62-110(155)201)181-137(225)105(65-113(205)206)185-146(234)118(80(18)196)192-139(227)101(57-81-31-21-20-22-32-81)184-143(231)115(75(12)13)189-121(209)78(16)167-130(218)104(64-112(203)204)182-140(228)106(67-193)186-122(210)87(152)60-84-66-162-69-165-84/h20-22,31-32,38-45,66,69-80,87-107,114-118,193-198H,19,23-30,33-37,46-65,67-68,149-152H2,1-18H3,(H2,153,199)(H2,154,200)(H2,155,201)(H2,156,202)(H2,157,207)(H,162,165)(H,166,217)(H,167,218)(H,168,213)(H,169,212)(H,170,219)(H,171,211)(H,172,230)(H,173,233)(H,174,220)(H,175,216)(H,176,215)(H,177,222)(H,178,214)(H,179,223)(H,180,221)(H,181,225)(H,182,228)(H,183,232)(H,184,231)(H,185,234)(H,186,210)(H,187,224)(H,188,208)(H,189,209)(H,190,229)(H,191,226)(H,192,227)(H,203,204)(H,205,206)(H4,158,159,163)(H4,160,161,164)/t76-,77-,78-,79+,80+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,114-,115-,116-,117-,118-/m0/s1
PubChem CID134130418
ChEMBLCHEMBL3884667
IUPHARN/A
BindingDB50208990
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
550256Vasoactive intestinal polypeptide receptor 1P32241VIPR1Homo sapiens (Human)457

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