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Ligand

NameCID 56672277
Molecular formulaC163H214N54O27
IUPAC name5-[3-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-acetamido-6-(pent-4-ynoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]propanoylamino]-2-[[2-[3-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-acetamido-6-(pent-4-ynoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]propanoylamino]acetyl]amino]-2-[3-[3-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-acetamido-6-(pent-4-ynoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]propanoylamino]propyl]-N-(3-amino-3-oxopropyl)pentanamide
Molecular weight3361.86
Hydrogen bond acceptor39
Hydrogen bond donor42
XlogP-1.9
SynonymsN/A
Inchi KeyAQNRZHHFDNXHOZ-ATGMIZADSA-N
Inchi IDInChI=1S/C163H214N54O27/c1-7-10-57-137(222)174-66-31-28-51-118(190-100(4)218)144(229)202-130(84-109-90-171-97-187-109)153(238)196-124(78-103-39-16-13-17-40-103)150(235)193-121(54-34-69-180-160(165)166)147(232)199-127(81-106-87-183-115-48-25-22-45-112(106)115)156(241)205-134-94-215(212-209-134)75-61-140(225)177-72-37-64-163(159(244)179-74-60-133(164)221,65-38-73-178-141(226)62-76-216-95-135(210-213-216)206-157(242)128(82-107-88-184-116-49-26-23-46-113(107)116)200-148(233)122(55-35-70-181-161(167)168)194-151(236)125(79-104-41-18-14-19-42-104)197-154(239)131(85-110-91-172-98-188-110)203-145(230)119(191-101(5)219)52-29-32-67-175-138(223)58-11-8-2)208-143(228)93-186-142(227)63-77-217-96-136(211-214-217)207-158(243)129(83-108-89-185-117-50-27-24-47-114(108)117)201-149(234)123(56-36-71-182-162(169)170)195-152(237)126(80-105-43-20-15-21-44-105)198-155(240)132(86-111-92-173-99-189-111)204-146(231)120(192-102(6)220)53-30-33-68-176-139(224)59-12-9-3/h1-3,13-27,39-50,87-92,94-99,118-132,183-185H,10-12,28-38,51-86,93H2,4-6H3,(H2,164,221)(H,171,187)(H,172,188)(H,173,189)(H,174,222)(H,175,223)(H,176,224)(H,177,225)(H,178,226)(H,179,244)(H,186,227)(H,190,218)(H,191,219)(H,192,220)(H,193,235)(H,194,236)(H,195,237)(H,196,238)(H,197,239)(H,198,240)(H,199,232)(H,200,233)(H,201,234)(H,202,229)(H,203,230)(H,204,231)(H,205,241)(H,206,242)(H,207,243)(H,208,228)(H4,165,166,180)(H4,167,168,181)(H4,169,170,182)/t118?,119?,120?,121-,122-,123-,124+,125+,126+,127-,128-,129-,130-,131-,132-,163?/m0/s1
PubChem CID56672277
ChEMBLCHEMBL1835943
IUPHARN/A
BindingDB50355382
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
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
11951Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332

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