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Ligand

NameCHEMBL427936
Molecular formulaC53H80N14O15
IUPAC name(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(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]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1153.31
Hydrogen bond acceptor18
Hydrogen bond donor16
XlogP-6.9
SynonymsBDBM50033566
Tyr-Ser-Phe-Lys-Asp-Ala-Pro-Leu-Gly-Arg
Inchi KeyZRTQFGOXENLJNB-SXMXEBDWSA-N
Inchi IDInChI=1S/C53H80N14O15/c1-29(2)23-37(45(74)59-27-42(70)61-36(52(81)82)14-9-21-58-53(56)57)65-50(79)41-15-10-22-67(41)51(80)30(3)60-47(76)39(26-43(71)72)64-46(75)35(13-7-8-20-54)62-48(77)38(25-31-11-5-4-6-12-31)63-49(78)40(28-68)66-44(73)34(55)24-32-16-18-33(69)19-17-32/h4-6,11-12,16-19,29-30,34-41,68-69H,7-10,13-15,20-28,54-55H2,1-3H3,(H,59,74)(H,60,76)(H,61,70)(H,62,77)(H,63,78)(H,64,75)(H,65,79)(H,66,73)(H,71,72)(H,81,82)(H4,56,57,58)/t30-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
PubChem CID10011515
ChEMBLCHEMBL427936
IUPHARN/A
BindingDB50033566
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
435918C5a anaphylatoxin chemotactic receptor 1O70129C5AR1Cavia porcellus (Guinea pig)345
435919C5a anaphylatoxin chemotactic receptor 1P21730C5AR1Homo sapiens (Human)350

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