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Ligand

NameCHEMBL3823043
Molecular formulaC172H262ClN43O52
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)-1-amino-3-carboxy-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]-3-(3-chlorophenyl)-1-oxopropan-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 weight3799.69
Hydrogen bond acceptor56
Hydrogen bond donor53
XlogP-8.5
SynonymsBDBM50183661
Inchi KeyATABOGIMUAIKCL-IWYXFKPCSA-N
Inchi IDInChI=1S/C172H262ClN43O52/c1-23-28-48-103(192-148(245)107(53-55-128(226)227)193-157(254)119(71-131(232)233)206-164(261)123(79-218)209-154(251)113(63-94-41-31-29-32-42-94)202-163(260)122(78-217)190-127(225)77-185-145(242)118(70-130(230)231)189-126(224)76-184-144(241)101(175)67-99-75-181-80-186-99)146(243)200-115(65-96-45-39-46-98(173)62-96)162(259)215-140(93(22)221)171(268)213-136(87(16)26-4)167(264)207-111(60-83(10)11)153(250)205-121(73-133(236)237)158(255)198-110(59-82(8)9)152(249)197-109(58-81(6)7)151(248)188-89(18)142(239)187-90(19)143(240)191-105(51-40-57-182-172(179)180)147(244)204-120(72-132(234)235)159(256)201-114(64-95-43-33-30-34-44-95)161(258)212-135(86(15)25-3)166(263)208-117(68-125(177)223)156(253)203-116(66-97-74-183-102-49-36-35-47-100(97)102)155(252)199-112(61-84(12)13)160(257)211-134(85(14)24-2)165(262)195-106(52-54-124(176)222)150(247)214-138(91(20)219)169(266)194-104(50-37-38-56-174)149(246)210-137(88(17)27-5)168(265)216-139(92(21)220)170(267)196-108(141(178)238)69-129(228)229/h29-36,39,41-47,49,62,74-75,80-93,101,103-123,134-140,183,217-221H,23-28,37-38,40,48,50-61,63-73,76-79,174-175H2,1-22H3,(H2,176,222)(H2,177,223)(H2,178,238)(H,181,186)(H,184,241)(H,185,242)(H,187,239)(H,188,248)(H,189,224)(H,190,225)(H,191,240)(H,192,245)(H,193,254)(H,194,266)(H,195,262)(H,196,267)(H,197,249)(H,198,255)(H,199,252)(H,200,243)(H,201,256)(H,202,260)(H,203,253)(H,204,244)(H,205,250)(H,206,261)(H,207,264)(H,208,263)(H,209,251)(H,210,246)(H,211,257)(H,212,258)(H,213,268)(H,214,247)(H,215,259)(H,216,265)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H4,179,180,182)/t85-,86-,87-,88-,89-,90-,91+,92+,93+,101-,103?,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115+,116-,117-,118-,119-,120-,121-,122-,123-,134-,135-,136-,137-,138-,139-,140-/m0/s1
PubChem CID127052953
ChEMBLCHEMBL3823043
IUPHARN/A
BindingDB50183661
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
521861Glucagon-like peptide 1 receptorP43220GLP1RHomo sapiens (Human)463
521862Glucagon-like peptide 2 receptorO95838GLP2RHomo sapiens (Human)553

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