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Ligand

NameCHEMBL1170046
Molecular formulaC40H56N10O7
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight788.951
Hydrogen bond acceptor9
Hydrogen bond donor9
XlogP-0.9
SynonymsBDBM50322633
(S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-2-amino-3-phenylpropanamido)-3-(1H-indol-3-yl)propanoyl)pyrrolidine-2-carboxamido)-4-methylpentanamido)propanamido)-5-guanidinopentanoic acid
Inchi KeyKSYZWFMILBZVJF-KSEFBTEXSA-N
Inchi IDInChI=1S/C40H56N10O7/c1-23(2)19-31(36(53)46-24(3)34(51)47-30(39(56)57)15-9-17-44-40(42)43)48-37(54)33-16-10-18-50(33)38(55)32(21-26-22-45-29-14-8-7-13-27(26)29)49-35(52)28(41)20-25-11-5-4-6-12-25/h4-8,11-14,22-24,28,30-33,45H,9-10,15-21,41H2,1-3H3,(H,46,53)(H,47,51)(H,48,54)(H,49,52)(H,56,57)(H4,42,43,44)/t24-,28-,30-,31-,32-,33-/m0/s1
PubChem CID49799097
ChEMBLCHEMBL1170046
IUPHARN/A
BindingDB50322633
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
177506C3a anaphylatoxin chemotactic receptorQ16581C3AR1Homo sapiens (Human)482

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