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Ligand

NameCHEMBL1170044
Molecular formulaC34H54N10O8
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight730.868
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP-4.9
SynonymsBDBM50322630
(S)-2-((S)-2-((S)-2-((S)-1-((S)-5-amino-2-((S)-2-amino-3-phenylpropanamido)-5-oxopentanoyl)pyrrolidine-2-carboxamido)-4-methylpentanamido)propanamido)-5-guanidinopentanoic acid
Inchi KeyJJZBPNOCGWGMOK-YNAZAZDCSA-N
Inchi IDInChI=1S/C34H54N10O8/c1-19(2)17-25(30(48)40-20(3)28(46)42-24(33(51)52)11-7-15-39-34(37)38)43-31(49)26-12-8-16-44(26)32(50)23(13-14-27(36)45)41-29(47)22(35)18-21-9-5-4-6-10-21/h4-6,9-10,19-20,22-26H,7-8,11-18,35H2,1-3H3,(H2,36,45)(H,40,48)(H,41,47)(H,42,46)(H,43,49)(H,51,52)(H4,37,38,39)/t20-,22-,23-,24-,25-,26-/m0/s1
PubChem CID49799094
ChEMBLCHEMBL1170044
IUPHARN/A
BindingDB50322630
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
152771C3a anaphylatoxin chemotactic receptorQ16581C3AR1Homo sapiens (Human)482

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