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Ligand

NameCHEMBL408796
Molecular formulaC55H88N14O13
IUPAC name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[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]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1153.39
Hydrogen bond acceptor16
Hydrogen bond donor16
XlogP-1.8
SynonymsBDBM50033567
Tyr-Ser-Phe-Lys-Gly-Leu-Leu-Leu-Gly-Arg
Inchi KeyDMHCDRKWXHFBKY-YTAGXALCSA-N
Inchi IDInChI=1S/C55H88N14O13/c1-31(2)23-40(49(76)62-28-45(72)63-39(54(81)82)16-12-22-60-55(58)59)66-51(78)42(25-33(5)6)67-50(77)41(24-32(3)4)64-46(73)29-61-48(75)38(15-10-11-21-56)65-52(79)43(27-34-13-8-7-9-14-34)68-53(80)44(30-70)69-47(74)37(57)26-35-17-19-36(71)20-18-35/h7-9,13-14,17-20,31-33,37-44,70-71H,10-12,15-16,21-30,56-57H2,1-6H3,(H,61,75)(H,62,76)(H,63,72)(H,64,73)(H,65,79)(H,66,78)(H,67,77)(H,68,80)(H,69,74)(H,81,82)(H4,58,59,60)/t37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
PubChem CID10351296
ChEMBLCHEMBL408796
IUPHARN/A
BindingDB50033567
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
63691C5a anaphylatoxin chemotactic receptor 1O70129C5AR1Cavia porcellus (Guinea pig)345
63692C5a anaphylatoxin chemotactic receptor 1P21730C5AR1Homo sapiens (Human)350

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