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Ligand

NameCID 44293064
Molecular formulaC154H226N40O47S
IUPAC name(3R)-4-[[(2R)-1-[[(2S)-6-amino-1-[[(2S,5R,8R,17S)-8-[[(2S)-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]carbamoyl]-5-(3-amino-3-oxopropyl)-2-methyl-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadec-17-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-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-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
Molecular weight3421.79
Hydrogen bond acceptor52
Hydrogen bond donor50
XlogP-15.6
SynonymsN/A
Inchi KeyFNZAVZDHNKHJSH-YCLMZUITSA-N
Inchi IDInChI=1S/C154H226N40O47S/c1-75(2)56-101(138(225)175-100(51-55-242-11)137(224)183-108(64-118(161)207)147(234)193-124(79(8)199)127(162)214)178-142(229)107(62-86-67-165-92-31-19-18-30-90(86)92)182-135(222)98(45-49-117(160)206)176-152(239)123(77(5)6)192-145(232)105(58-82-26-14-12-15-27-82)180-136(223)99-46-50-119(208)164-54-25-22-34-93(131(218)168-78(7)128(215)169-97(134(221)174-99)44-48-116(159)205)170-132(219)94(32-20-23-52-155)171-150(237)113(72-197)189-144(231)110(66-122(212)213)184-139(226)102(57-76(3)4)177-140(227)103(60-84-35-39-88(202)40-36-84)179-133(220)95(33-21-24-53-156)172-149(236)112(71-196)188-141(228)104(61-85-37-41-89(203)42-38-85)181-143(230)109(65-121(210)211)185-151(238)114(73-198)190-154(241)126(81(10)201)194-146(233)106(59-83-28-16-13-17-29-83)186-153(240)125(80(9)200)191-120(209)69-166-130(217)96(43-47-115(158)204)173-148(235)111(70-195)187-129(216)91(157)63-87-68-163-74-167-87/h12-19,26-31,35-42,67-68,74-81,91,93-114,123-126,165,195-203H,20-25,32-34,43-66,69-73,155-157H2,1-11H3,(H2,158,204)(H2,159,205)(H2,160,206)(H2,161,207)(H2,162,214)(H,163,167)(H,164,208)(H,166,217)(H,168,218)(H,169,215)(H,170,219)(H,171,237)(H,172,236)(H,173,235)(H,174,221)(H,175,225)(H,176,239)(H,177,227)(H,178,229)(H,179,220)(H,180,223)(H,181,230)(H,182,222)(H,183,224)(H,184,226)(H,185,238)(H,186,240)(H,187,216)(H,188,228)(H,189,231)(H,190,241)(H,191,209)(H,192,232)(H,193,234)(H,194,233)(H,210,211)(H,212,213)/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+/m0/s1
PubChem CID44293064
ChEMBLCHEMBL427644
IUPHARN/A
BindingDB50087848
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
83044Glucagon receptorP30082GcgrRattus norvegicus (Rat)485

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