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Ligand

NameCHEMBL412352
Molecular formulaC145H219N43O47S
IUPAC name(4R)-5-[[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-4-amino-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2R)-2-[[(2R,3S)-2-[[(2R,3S)-2-[[2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
Molecular weight3348.66
Hydrogen bond acceptor53
Hydrogen bond donor52
XlogP-19.3
SynonymsN/A
Inchi KeyIASWEWBWHUCAJB-DVNMHPINSA-N
Inchi IDInChI=1S/C145H219N43O47S/c1-67(2)49-92(128(220)170-91(44-48-236-11)127(219)178-98(56-108(151)201)136(228)187-114(71(8)193)117(152)209)173-132(224)97(54-77-59-160-83-24-16-15-23-81(77)83)177-125(217)89(38-42-107(150)200)171-141(233)113(69(5)6)186-135(227)96(51-74-21-13-12-14-22-74)176-133(225)99(57-111(205)206)179-124(216)88(37-41-106(149)199)164-118(210)70(7)163-121(213)85(26-19-46-158-144(153)154)165-122(214)86(27-20-47-159-145(155)156)167-139(231)103(64-191)183-134(226)100(58-112(207)208)180-129(221)93(50-68(3)4)172-130(222)94(52-75-28-32-79(196)33-29-75)174-123(215)84(25-17-18-45-146)166-138(230)102(63-190)182-131(223)95(53-76-30-34-80(197)35-31-76)175-126(218)90(39-43-110(203)204)169-140(232)104(65-192)184-142(234)116(73(10)195)188-143(235)115(72(9)194)185-109(202)61-161-120(212)87(36-40-105(148)198)168-137(229)101(62-189)181-119(211)82(147)55-78-60-157-66-162-78/h12-16,21-24,28-35,59-60,66-73,82,84-104,113-116,160,189-197H,17-20,25-27,36-58,61-65,146-147H2,1-11H3,(H2,148,198)(H2,149,199)(H2,150,200)(H2,151,201)(H2,152,209)(H,157,162)(H,161,212)(H,163,213)(H,164,210)(H,165,214)(H,166,230)(H,167,231)(H,168,229)(H,169,232)(H,170,220)(H,171,233)(H,172,222)(H,173,224)(H,174,215)(H,175,218)(H,176,225)(H,177,217)(H,178,219)(H,179,216)(H,180,221)(H,181,211)(H,182,223)(H,183,226)(H,184,234)(H,185,202)(H,186,227)(H,187,228)(H,188,235)(H,203,204)(H,205,206)(H,207,208)(H4,153,154,158)(H4,155,156,159)/t70-,71+,72+,73+,82-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,113-,114-,115-,116-/m1/s1
PubChem CID44319563
ChEMBLCHEMBL412352
IUPHARN/A
BindingDB50059365
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
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GLASS IDNameUniProtGeneSpeciesLength
128718Glucagon receptorP30082GcgrRattus norvegicus (Rat)485

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