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Ligand

NameCHEMBL435318
Molecular formulaC55H84N14O15S
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]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1213.42
Hydrogen bond acceptor19
Hydrogen bond donor16
XlogP-6.2
SynonymsBDBM50033559
Tyr-Ser-Phe-Lys-Asp-Met-Pro-Leu-Gly-Arg
Inchi KeyQWKCNFCCXZHLNS-GMIRWQTLSA-N
Inchi IDInChI=1S/C55H84N14O15S/c1-31(2)25-39(47(76)61-29-44(72)62-38(54(83)84)14-9-22-60-55(58)59)67-52(81)43-15-10-23-69(43)53(82)37(20-24-85-3)64-50(79)41(28-45(73)74)66-48(77)36(13-7-8-21-56)63-49(78)40(27-32-11-5-4-6-12-32)65-51(80)42(30-70)68-46(75)35(57)26-33-16-18-34(71)19-17-33/h4-6,11-12,16-19,31,35-43,70-71H,7-10,13-15,20-30,56-57H2,1-3H3,(H,61,76)(H,62,72)(H,63,78)(H,64,79)(H,65,80)(H,66,77)(H,67,81)(H,68,75)(H,73,74)(H,83,84)(H4,58,59,60)/t35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
PubChem CID10441383
ChEMBLCHEMBL435318
IUPHARN/A
BindingDB50033559
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
288535C5a anaphylatoxin chemotactic receptor 1O70129C5AR1Cavia porcellus (Guinea pig)345
288536C5a anaphylatoxin chemotactic receptor 1P21730C5AR1Homo sapiens (Human)350

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