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Ligand

NameCHEMBL1170220
Molecular formulaC42H57N9O7
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight799.974
Hydrogen bond acceptor9
Hydrogen bond donor8
XlogP0.6
SynonymsBDBM50322634
(S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-2-amino-3-phenylpropanamido)-3-(naphthalen-1-yl)propanoyl)pyrrolidine-2-carboxamido)-4-methylpentanamido)propanamido)-5-guanidinopentanoic acid
Inchi KeyKXRIOYLSJCAEGF-LEOAUMQFSA-N
Inchi IDInChI=1S/C42H57N9O7/c1-25(2)22-33(38(54)47-26(3)36(52)48-32(41(57)58)18-10-20-46-42(44)45)49-39(55)35-19-11-21-51(35)40(56)34(24-29-16-9-15-28-14-7-8-17-30(28)29)50-37(53)31(43)23-27-12-5-4-6-13-27/h4-9,12-17,25-26,31-35H,10-11,18-24,43H2,1-3H3,(H,47,54)(H,48,52)(H,49,55)(H,50,53)(H,57,58)(H4,44,45,46)/t26-,31-,32-,33-,34-,35-/m0/s1
PubChem CID49799098
ChEMBLCHEMBL1170220
IUPHARN/A
BindingDB50322634
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
180703C3a anaphylatoxin chemotactic receptorQ16581C3AR1Homo sapiens (Human)482

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