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Ligand

NameCHEMBL261966
Molecular formulaC58H89N15O16S
IUPAC name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1284.5
Hydrogen bond acceptor20
Hydrogen bond donor17
XlogP-7.0
SynonymsBDBM50033574
Tyr-Ser-Phe-Lys-Asp-Met-Gln-Leu-Pro-Arg
Inchi KeyAZSXYYMZPKHZIY-BQBSFLCNSA-N
Inchi IDInChI=1S/C58H89N15O16S/c1-32(2)27-43(56(87)73-25-10-15-45(73)55(86)68-40(57(88)89)14-9-24-64-58(62)63)71-50(81)38(20-21-46(61)76)66-51(82)39(22-26-90-3)67-53(84)42(30-47(77)78)70-49(80)37(13-7-8-23-59)65-52(83)41(29-33-11-5-4-6-12-33)69-54(85)44(31-74)72-48(79)36(60)28-34-16-18-35(75)19-17-34/h4-6,11-12,16-19,32,36-45,74-75H,7-10,13-15,20-31,59-60H2,1-3H3,(H2,61,76)(H,65,83)(H,66,82)(H,67,84)(H,68,86)(H,69,85)(H,70,80)(H,71,81)(H,72,79)(H,77,78)(H,88,89)(H4,62,63,64)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
PubChem CID10464120
ChEMBLCHEMBL261966
IUPHARN/A
BindingDB50033574
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
18477C5a anaphylatoxin chemotactic receptor 1P21730C5AR1Homo sapiens (Human)350

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