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Ligand

NameCHEMBL1170045
Molecular formulaC39H57N9O7
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight763.941
Hydrogen bond acceptor9
Hydrogen bond donor8
XlogP-1.8
SynonymsBDBM50322632
(S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-2-amino-3-phenylpropanamido)-4-phenylbutanoyl)pyrrolidine-2-carboxamido)-4-methylpentanamido)propanamido)-5-guanidinopentanoic acid
Inchi KeyKAFTUSAAYTVFIY-YBEDAUBBSA-N
Inchi IDInChI=1S/C39H57N9O7/c1-24(2)22-31(35(51)44-25(3)33(49)46-30(38(54)55)16-10-20-43-39(41)42)47-36(52)32-17-11-21-48(32)37(53)29(19-18-26-12-6-4-7-13-26)45-34(50)28(40)23-27-14-8-5-9-15-27/h4-9,12-15,24-25,28-32H,10-11,16-23,40H2,1-3H3,(H,44,51)(H,45,50)(H,46,49)(H,47,52)(H,54,55)(H4,41,42,43)/t25-,28-,29-,30-,31-,32-/m0/s1
PubChem CID49799096
ChEMBLCHEMBL1170045
IUPHARN/A
BindingDB50322632
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
164264C3a anaphylatoxin chemotactic receptorQ16581C3AR1Homo sapiens (Human)482

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