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Ligand

NameBDBM50059363
Molecular formulaC142H217N41O47S
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-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-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)-2-[[(2R,3S)-2-[[2-[[(2R)-5-amino-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
Molecular weight3282.6
Hydrogen bond acceptor52
Hydrogen bond donor53
XlogP-18.3
Synonyms[des-His1,Ala6, Glu9] glucagon-NH2
Inchi KeyCFAZBYUVDNHVPR-QSYGZYCESA-N
Inchi IDInChI=1S/C142H217N41O47S/c1-65(2)50-90(126(216)166-89(45-49-231-12)125(215)174-96(56-105(148)196)134(224)182-111(70(9)188)114(149)204)169-130(220)95(55-76-59-156-81-25-17-16-24-79(76)81)173-123(213)87(39-43-104(147)195)167-138(228)110(67(5)6)181-133(223)94(52-73-22-14-13-15-23-73)172-131(221)97(57-108(200)201)175-122(212)86(38-42-103(146)194)160-115(205)68(7)158-119(209)83(27-20-47-154-141(150)151)162-120(210)84(28-21-48-155-142(152)153)164-136(226)100(63-186)178-132(222)98(58-109(202)203)176-127(217)91(51-66(3)4)168-128(218)92(53-74-29-33-77(191)34-30-74)170-121(211)82(26-18-19-46-143)163-135(225)99(62-185)177-129(219)93(54-75-31-35-78(192)36-32-75)171-124(214)88(40-44-107(198)199)165-137(227)101(64-187)179-140(230)113(72(11)190)183-116(206)69(8)159-139(229)112(71(10)189)180-106(197)60-157-118(208)85(37-41-102(145)193)161-117(207)80(144)61-184/h13-17,22-25,29-36,59,65-72,80,82-101,110-113,156,184-192H,18-21,26-28,37-58,60-64,143-144H2,1-12H3,(H2,145,193)(H2,146,194)(H2,147,195)(H2,148,196)(H2,149,204)(H,157,208)(H,158,209)(H,159,229)(H,160,205)(H,161,207)(H,162,210)(H,163,225)(H,164,226)(H,165,227)(H,166,216)(H,167,228)(H,168,218)(H,169,220)(H,170,211)(H,171,214)(H,172,221)(H,173,213)(H,174,215)(H,175,212)(H,176,217)(H,177,219)(H,178,222)(H,179,230)(H,180,197)(H,181,223)(H,182,224)(H,183,206)(H,198,199)(H,200,201)(H,202,203)(H4,150,151,154)(H4,152,153,155)/t68-,69-,70+,71+,72+,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,110-,111-,112-,113-/m1/s1
PubChem CID91935454
ChEMBLCHEMBL437095
IUPHARN/A
BindingDB50059363
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
40485Glucagon receptorP30082GcgrRattus norvegicus (Rat)485

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