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Ligand

NameCHEMBL1170636
Molecular formulaC38H54N10O8
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight778.912
Hydrogen bond acceptor10
Hydrogen bond donor11
XlogP-2.7
SynonymsBDBM50322647
(2S,5S,8S,11S,14S,17S)-14-((1H-indol-3-yl)methyl)-17-amino-2-(3-guanidinopropyl)-11-(hydroxymethyl)-8-isobutyl-5-methyl-4,7,10,13,16-pentaoxo-18-phenyl-3,6,9,12,15-pentaazaoctadecan-1-oic acid
Inchi KeyNRULIXPOWFMDKD-KXUKMEJOSA-N
Inchi IDInChI=1S/C38H54N10O8/c1-21(2)16-29(34(52)44-22(3)32(50)45-28(37(55)56)14-9-15-42-38(40)41)47-36(54)31(20-49)48-35(53)30(18-24-19-43-27-13-8-7-12-25(24)27)46-33(51)26(39)17-23-10-5-4-6-11-23/h4-8,10-13,19,21-22,26,28-31,43,49H,9,14-18,20,39H2,1-3H3,(H,44,52)(H,45,50)(H,46,51)(H,47,54)(H,48,53)(H,55,56)(H4,40,41,42)/t22-,26-,28-,29-,30-,31-/m0/s1
PubChem CID49799146
ChEMBLCHEMBL1170636
IUPHARN/A
BindingDB50322647
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
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
230464C3a anaphylatoxin chemotactic receptorQ16581C3AR1Homo sapiens (Human)482

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