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Ligand

NameCHEMBL414361
Molecular formulaC58H88N14O15S
IUPAC name(2S)-2-[[(2R)-1-[(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]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight1253.48
Hydrogen bond acceptor19
Hydrogen bond donor15
XlogP-5.5
SynonymsBDBM50033558
Tyr-Ser-Phe-Lys-Asp-Met-Pro-Leu-Pro-Arg
Inchi KeyCJICLHCYDIQXQD-AEKROEBDSA-N
Inchi IDInChI=1S/C58H88N14O15S/c1-33(2)28-43(56(85)72-26-11-16-45(72)53(82)66-40(57(86)87)15-9-24-63-58(61)62)69-54(83)46-17-10-25-71(46)55(84)39(22-27-88-3)65-51(80)42(31-47(75)76)68-49(78)38(14-7-8-23-59)64-50(79)41(30-34-12-5-4-6-13-34)67-52(81)44(32-73)70-48(77)37(60)29-35-18-20-36(74)21-19-35/h4-6,12-13,18-21,33,37-46,73-74H,7-11,14-17,22-32,59-60H2,1-3H3,(H,64,79)(H,65,80)(H,66,82)(H,67,81)(H,68,78)(H,69,83)(H,70,77)(H,75,76)(H,86,87)(H4,61,62,63)/t37-,38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1
PubChem CID10011643
ChEMBLCHEMBL414361
IUPHARN/A
BindingDB50033558
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
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GLASS IDNameUniProtGeneSpeciesLength
43383C5a anaphylatoxin chemotactic receptor 1P21730C5AR1Homo sapiens (Human)350

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