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Ligand

NameCHEMBL1170232
Molecular formulaC36H59N9O9
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight761.922
Hydrogen bond acceptor10
Hydrogen bond donor10
XlogP0.7
SynonymsBDBM50322640
(6S,9S,12S,15S,18S,21S)-1-amino-21-benzyl-15-((R)-1-hydroxyethyl)-1-imino-12,18-diisobutyl-9-methyl-8,11,14,17,20,23-hexaoxo-2,7,10,13,16,19,22-heptaazatetracosane-6-carboxylic acid
Inchi KeyJSONDEQRTFZNKO-JAUZQIILSA-N
Inchi IDInChI=1S/C36H59N9O9/c1-19(2)16-26(31(49)40-21(5)30(48)42-25(35(53)54)14-11-15-39-36(37)38)44-34(52)29(22(6)46)45-33(51)27(17-20(3)4)43-32(50)28(41-23(7)47)18-24-12-9-8-10-13-24/h8-10,12-13,19-22,25-29,46H,11,14-18H2,1-7H3,(H,40,49)(H,41,47)(H,42,48)(H,43,50)(H,44,52)(H,45,51)(H,53,54)(H4,37,38,39)/t21-,22+,25-,26-,27-,28-,29-/m0/s1
PubChem CID49799107
ChEMBLCHEMBL1170232
IUPHARN/A
BindingDB50322640
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
158937C3a anaphylatoxin chemotactic receptorQ16581C3AR1Homo sapiens (Human)482

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