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Ligand

NameCHEMBL412680
Molecular formulaC54H81N15O16S
IUPAC name(2S)-2-[[2-[[(2S)-1-[(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]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1228.39
Hydrogen bond acceptor20
Hydrogen bond donor17
XlogP-8.7
SynonymsBDBM50033575
Tyr-Ser-Phe-Lys-Asp-Met-Gln-Pro-Gly-Arg
Inchi KeyWRSUAEFOSNASPN-JBRKIFEHSA-N
Inchi IDInChI=1S/C54H81N15O16S/c1-86-24-20-35(47(78)65-36(18-19-42(57)72)52(83)69-23-8-13-41(69)51(82)61-28-43(73)62-37(53(84)85)12-7-22-60-54(58)59)64-49(80)39(27-44(74)75)67-46(77)34(11-5-6-21-55)63-48(79)38(26-30-9-3-2-4-10-30)66-50(81)40(29-70)68-45(76)33(56)25-31-14-16-32(71)17-15-31/h2-4,9-10,14-17,33-41,70-71H,5-8,11-13,18-29,55-56H2,1H3,(H2,57,72)(H,61,82)(H,62,73)(H,63,79)(H,64,80)(H,65,78)(H,66,81)(H,67,77)(H,68,76)(H,74,75)(H,84,85)(H4,58,59,60)/t33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
PubChem CID10418881
ChEMBLCHEMBL412680
IUPHARN/A
BindingDB50033575
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
380714C5a anaphylatoxin chemotactic receptor 1P21730C5AR1Homo sapiens (Human)350
380715C5a anaphylatoxin chemotactic receptor 1O70129C5AR1Cavia porcellus (Guinea pig)345

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