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Ligand

Namec[Asp9, Lys12,] glucagon-NH2
Molecular formulaC153H224N44O47S
IUPAC name(3R)-4-[[(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-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(3R,6S,9S,17R)-9-[[(2S)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R,3S)-2-[[2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,12-tetrazacycloheptadecane-17-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
Molecular weight3463.8
Hydrogen bond acceptor52
Hydrogen bond donor54
XlogP-13.7
SynonymsBDBM50087843
Inchi KeyABUBZRJGTWLEKD-FOIYZQJOSA-N
Inchi IDInChI=1S/C153H224N44O47S/c1-72(2)52-97(134(227)177-96(47-51-245-11)133(226)185-104(60-115(158)210)144(237)196-121(76(8)202)124(159)217)180-138(231)103(58-83-64-168-89-29-19-18-28-87(83)89)184-132(225)95(43-46-114(157)209)178-149(242)120(74(5)6)195-142(235)101(54-79-24-14-12-15-25-79)183-140(233)106(62-118(213)214)187-131(224)94(42-45-113(156)208)172-125(218)75(7)171-128(221)91(31-22-49-166-152(160)161)173-129(222)92(32-23-50-167-153(162)163)175-147(240)110(69-200)192-141(234)107(63-119(215)216)188-135(228)98(53-73(3)4)179-136(229)99(56-81-33-37-85(205)38-34-81)181-130(223)90-30-20-21-48-165-116(211)61-105(139(232)182-100(57-82-35-39-86(206)40-36-82)137(230)191-109(68-199)146(239)174-90)186-148(241)111(70-201)193-151(244)123(78(10)204)197-143(236)102(55-80-26-16-13-17-27-80)189-150(243)122(77(9)203)194-117(212)66-169-127(220)93(41-44-112(155)207)176-145(238)108(67-198)190-126(219)88(154)59-84-65-164-71-170-84/h12-19,24-29,33-40,64-65,71-78,88,90-111,120-123,168,198-206H,20-23,30-32,41-63,66-70,154H2,1-11H3,(H2,155,207)(H2,156,208)(H2,157,209)(H2,158,210)(H2,159,217)(H,164,170)(H,165,211)(H,169,220)(H,171,221)(H,172,218)(H,173,222)(H,174,239)(H,175,240)(H,176,238)(H,177,227)(H,178,242)(H,179,229)(H,180,231)(H,181,223)(H,182,232)(H,183,233)(H,184,225)(H,185,226)(H,186,241)(H,187,224)(H,188,228)(H,189,243)(H,190,219)(H,191,230)(H,192,234)(H,193,244)(H,194,212)(H,195,235)(H,196,237)(H,197,236)(H,213,214)(H,215,216)(H4,160,161,166)(H4,162,163,167)/t75-,76+,77+,78+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101-,102-,103-,104-,105+,106-,107-,108-,109-,110-,111+,120-,121-,122-,123-/m1/s1
PubChem CID91931337
ChEMBLCHEMBL429724
IUPHARN/A
BindingDB50087843
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
1183Glucagon receptorP30082GcgrRattus norvegicus (Rat)485

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