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Ligand

NameISHKDMQLGR
Molecular formulaC49H85N17O15S
IUPAC name(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1184.38
Hydrogen bond acceptor20
Hydrogen bond donor18
XlogP-9.4
SynonymsCHEMBL217378
BDBM50012295
Ile-Ser-His-Lys-Asp-Met-Gln-Leu-Gly-Arg
Inchi KeyASROOJRFUZQUBC-MUHZOXKTSA-N
Inchi IDInChI=1S/C49H85N17O15S/c1-6-26(4)39(52)47(79)66-35(23-67)46(78)64-33(19-27-21-55-24-58-27)44(76)60-28(10-7-8-15-50)41(73)65-34(20-38(70)71)45(77)62-30(14-17-82-5)43(75)61-29(12-13-36(51)68)42(74)63-32(18-25(2)3)40(72)57-22-37(69)59-31(48(80)81)11-9-16-56-49(53)54/h21,24-26,28-35,39,67H,6-20,22-23,50,52H2,1-5H3,(H2,51,68)(H,55,58)(H,57,72)(H,59,69)(H,60,76)(H,61,75)(H,62,77)(H,63,74)(H,64,78)(H,65,73)(H,66,79)(H,70,71)(H,80,81)(H4,53,54,56)/t26-,28-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1
PubChem CID44305325
ChEMBLCHEMBL217378
IUPHARN/A
BindingDB50012295
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
13470C5a anaphylatoxin chemotactic receptor 1P21730C5AR1Homo sapiens (Human)350

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