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Ligand

NameBDBM50355384
Molecular formulaC139H172N48O21
IUPAC nameN-(3-amino-3-oxopropyl)-5-[3-[4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]propanoylamino]-2-[[2-[3-[4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]propanoylamino]acetyl]amino]-2-[3-[3-[4-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(pent-4-ynoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]triazol-1-yl]propanoylamino]propyl]pentanamide
Molecular weight2851.22
Hydrogen bond acceptor33
Hydrogen bond donor33
XlogP-2.4
SynonymsN/A
Inchi KeyAGOORMKEJIUXPA-VUQUCTEOSA-N
Inchi IDInChI=1S/C139H172N48O21/c1-4-7-45-119(192)163-109(69-91-75-147-82-160-91)129(202)169-103(63-85-30-13-10-14-31-85)126(199)166-100(42-25-54-153-136(141)142)123(196)172-106(66-88-72-156-97-39-22-19-36-94(88)97)132(205)175-113-79-185(182-179-113)60-49-116(189)150-57-28-52-139(135(208)152-59-48-112(140)188,53-29-58-151-117(190)50-61-186-80-114(180-183-186)176-133(206)107(67-89-73-157-98-40-23-20-37-95(89)98)173-124(197)101(43-26-55-154-137(143)144)167-127(200)104(64-86-32-15-11-16-33-86)170-130(203)110(70-92-76-148-83-161-92)164-120(193)46-8-5-2)178-122(195)78-159-118(191)51-62-187-81-115(181-184-187)177-134(207)108(68-90-74-158-99-41-24-21-38-96(90)99)174-125(198)102(44-27-56-155-138(145)146)168-128(201)105(65-87-34-17-12-18-35-87)171-131(204)111(71-93-77-149-84-162-93)165-121(194)47-9-6-3/h1-3,10-24,30-41,72-77,79-84,100-111,156-158H,7-9,25-29,42-71,78H2,(H2,140,188)(H,147,160)(H,148,161)(H,149,162)(H,150,189)(H,151,190)(H,152,208)(H,159,191)(H,163,192)(H,164,193)(H,165,194)(H,166,199)(H,167,200)(H,168,201)(H,169,202)(H,170,203)(H,171,204)(H,172,196)(H,173,197)(H,174,198)(H,175,205)(H,176,206)(H,177,207)(H,178,195)(H4,141,142,153)(H4,143,144,154)(H4,145,146,155)/t100-,101-,102-,103+,104+,105+,106-,107-,108-,109-,110-,111-/m0/s1
PubChem CID91930593
ChEMBLCHEMBL1835945
IUPHARN/A
BindingDB50355384
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
5081Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332

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