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Ligand

NameCID 44292844
Molecular formulaC154H224N40O46S
IUPAC name(3R)-4-[[(2S)-1-[[(2S,5R,8S,11S,20S)-11-[[(2R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-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]carbamoyl]-2-(4-aminobutyl)-8-(3-amino-3-oxopropyl)-5-methyl-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-20-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(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-4-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]-4-oxobutanoic acid
Molecular weight3403.78
Hydrogen bond acceptor50
Hydrogen bond donor49
XlogP-11.2
SynonymsN/A
Inchi KeyDGOQGSLDPQHXGU-MKSZPKPVSA-N
Inchi IDInChI=1S/C154H224N40O46S/c1-75(2)56-101(138(224)175-100(51-55-241-11)137(223)183-108(64-118(160)207)147(233)193-124(79(8)199)127(161)213)178-142(228)107(62-86-67-165-92-31-19-18-30-90(86)92)182-135(221)98(45-49-117(159)206)176-152(238)123(77(5)6)192-145(231)105(58-82-26-14-12-15-27-82)180-136(222)99-46-50-119(208)163-53-24-21-33-94(132(218)170-93(32-20-23-52-155)131(217)168-78(7)128(214)169-97(134(220)174-99)44-48-116(158)205)171-150(236)113(72-197)189-144(230)110(66-122(211)212)185-139(225)102(57-76(3)4)177-140(226)103(60-84-35-39-88(202)40-36-84)179-133(219)95-34-22-25-54-164-120(209)65-109(143(229)181-104(61-85-37-41-89(203)42-38-85)141(227)188-112(71-196)149(235)172-95)184-151(237)114(73-198)190-154(240)126(81(10)201)194-146(232)106(59-83-28-16-13-17-29-83)186-153(239)125(80(9)200)191-121(210)69-166-130(216)96(43-47-115(157)204)173-148(234)111(70-195)187-129(215)91(156)63-87-68-162-74-167-87/h12-19,26-31,35-42,67-68,74-81,91,93-114,123-126,165,195-203H,20-25,32-34,43-66,69-73,155-156H2,1-11H3,(H2,157,204)(H2,158,205)(H2,159,206)(H2,160,207)(H2,161,213)(H,162,167)(H,163,208)(H,164,209)(H,166,216)(H,168,217)(H,169,214)(H,170,218)(H,171,236)(H,172,235)(H,173,234)(H,174,220)(H,175,224)(H,176,238)(H,177,226)(H,178,228)(H,179,219)(H,180,222)(H,181,229)(H,182,221)(H,183,223)(H,184,237)(H,185,225)(H,186,239)(H,187,215)(H,188,227)(H,189,230)(H,190,240)(H,191,210)(H,192,231)(H,193,233)(H,194,232)(H,211,212)/t78-,79-,80+,81+,91-,93+,94+,95-,96-,97+,98+,99+,100+,101+,102-,103+,104+,105-,106-,107+,108+,109+,110-,111-,112-,113+,114+,123+,124+,125-,126-/m1/s1
PubChem CID44292844
ChEMBLCHEMBL413030
IUPHARN/A
BindingDB50087847
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
59459Glucagon receptorP30082GcgrRattus norvegicus (Rat)485

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