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Ligand

NameCHEMBL3823985
Molecular formulaC176H271N43O52
IUPAC name(4S)-5-[[1-[[(2R)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-3-carboxy-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
Molecular weight3821.35
Hydrogen bond acceptor56
Hydrogen bond donor53
XlogP-7.4
SynonymsBDBM50183867
Inchi KeyKUKQFPKPEOJBFJ-QRBJTJCXSA-N
Inchi IDInChI=1S/C176H271N43O52/c1-25-30-52-107(195-152(248)111(57-59-132(229)230)196-161(257)123(74-135(235)236)208-168(264)127(83-221)212-158(254)116(66-99-45-34-31-35-46-99)204-167(263)126(82-220)193-131(228)81-188-148(244)121(72-133(231)232)192-130(227)80-187-147(243)105(178)70-103-79-183-84-189-103)150(246)202-118(68-101-49-38-33-39-50-101)166(262)218-144(98(24)224)175(271)216-140(92(18)28-4)171(267)209-114(64-87(10)11)157(253)207-125(76-137(239)240)162(258)200-113(63-86(8)9)156(252)199-112(62-85(6)7)155(251)191-94(20)145(241)190-95(21)146(242)194-109(55-44-61-184-176(181)182)151(247)206-124(75-136(237)238)163(259)203-117(67-100-47-36-32-37-48-100)165(261)215-139(91(17)27-3)170(266)210-120(71-129(180)226)160(256)205-119(69-102-78-185-106-53-41-40-51-104(102)106)159(255)201-115(65-88(12)13)164(260)214-138(90(16)26-2)169(265)198-110(56-58-128(179)225)154(250)217-142(96(22)222)173(269)197-108(54-42-43-60-177)153(249)213-141(93(19)29-5)172(268)219-143(97(23)223)174(270)211-122(73-134(233)234)149(245)186-77-89(14)15/h31-41,45-51,53,78-79,84-98,105,107-127,138-144,185,220-224H,25-30,42-44,52,54-77,80-83,177-178H2,1-24H3,(H2,179,225)(H2,180,226)(H,183,189)(H,186,245)(H,187,243)(H,188,244)(H,190,241)(H,191,251)(H,192,227)(H,193,228)(H,194,242)(H,195,248)(H,196,257)(H,197,269)(H,198,265)(H,199,252)(H,200,258)(H,201,255)(H,202,246)(H,203,259)(H,204,263)(H,205,256)(H,206,247)(H,207,253)(H,208,264)(H,209,267)(H,210,266)(H,211,270)(H,212,254)(H,213,249)(H,214,260)(H,215,261)(H,216,271)(H,217,250)(H,218,262)(H,219,268)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H4,181,182,184)/t90-,91-,92-,93-,94-,95-,96+,97+,98+,105-,107?,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118+,119-,120-,121-,122-,123-,124-,125-,126-,127-,138-,139-,140-,141-,142-,143-,144-/m0/s1
PubChem CID127048573
ChEMBLCHEMBL3823985
IUPHARN/A
BindingDB50183867
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
526552Glucagon-like peptide 1 receptorP43220GLP1RHomo sapiens (Human)463
526553Glucagon-like peptide 2 receptorO95838GLP2RHomo sapiens (Human)553

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