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Ligand

NameCID 49799040
Molecular formulaC86H128N22O21
IUPAC name(4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
Molecular weight1806.1
Hydrogen bond acceptor24
Hydrogen bond donor26
XlogP-4.5
SynonymsN/A
Inchi KeyJFIZDHNOWAMQCK-USYCUCTRSA-N
Inchi IDInChI=1S/C86H128N22O21/c1-12-43(5)67(82(125)103-63(85(128)129)38-52-41-94-57-29-20-18-27-54(52)57)105-73(116)47(9)96-78(121)62(39-64(89)111)102-81(124)68(44(6)13-2)106-84(127)70(49(11)110)107-77(120)59(31-23-35-92-86(90)91)99-76(119)58(30-21-22-34-87)98-71(114)45(7)95-75(118)60(32-33-65(112)113)100-79(122)61(36-50-24-15-14-16-25-50)101-72(115)46(8)97-83(126)69(48(10)109)108-80(123)66(42(3)4)104-74(117)55(88)37-51-40-93-56-28-19-17-26-53(51)56/h14-20,24-29,40-49,55,58-63,66-70,93-94,109-110H,12-13,21-23,30-39,87-88H2,1-11H3,(H2,89,111)(H,95,118)(H,96,121)(H,97,126)(H,98,114)(H,99,119)(H,100,122)(H,101,115)(H,102,124)(H,103,125)(H,104,117)(H,105,116)(H,106,127)(H,107,120)(H,108,123)(H,112,113)(H,128,129)(H4,90,91,92)/t43-,44-,45-,46-,47-,48+,49+,55-,58-,59-,60-,61-,62-,63-,66-,67-,68-,69-,70-/m0/s1
PubChem CID49799040
ChEMBLCHEMBL1169838
IUPHARN/A
BindingDB50322655
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
149636C3a anaphylatoxin chemotactic receptorQ16581C3AR1Homo sapiens (Human)482
149635C5a anaphylatoxin chemotactic receptor 1P21730C5AR1Homo sapiens (Human)350

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