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Ligand

NameCHEMBL1170635
Molecular formulaC38H54N10O7
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]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight762.913
Hydrogen bond acceptor9
Hydrogen bond donor10
XlogP-1.6
SynonymsBDBM50322646
(2S,5S,8S,11S,14S,17S)-14-((1H-indol-3-yl)methyl)-17-amino-2-(3-guanidinopropyl)-8-isobutyl-5,11-dimethyl-4,7,10,13,16-pentaoxo-18-phenyl-3,6,9,12,15-pentaazaoctadecan-1-oic acid
Inchi KeyAAZGKAHUHCIIBH-CAVCRTFISA-N
Inchi IDInChI=1S/C38H54N10O7/c1-21(2)17-30(35(52)44-22(3)32(49)46-29(37(54)55)15-10-16-42-38(40)41)47-33(50)23(4)45-36(53)31(19-25-20-43-28-14-9-8-13-26(25)28)48-34(51)27(39)18-24-11-6-5-7-12-24/h5-9,11-14,20-23,27,29-31,43H,10,15-19,39H2,1-4H3,(H,44,52)(H,45,53)(H,46,49)(H,47,50)(H,48,51)(H,54,55)(H4,40,41,42)/t22-,23-,27-,29-,30-,31-/m0/s1
PubChem CID49799145
ChEMBLCHEMBL1170635
IUPHARN/A
BindingDB50322646
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
651C3a anaphylatoxin chemotactic receptorQ16581C3AR1Homo sapiens (Human)482

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