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Ligand

NameCID 70682339
Molecular formulaC91H139N31O19
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid
Molecular weight1971.31
Hydrogen bond acceptor24
Hydrogen bond donor34
XlogP-4.5
SynonymsN/A
Inchi KeyNLYXTESQVJNSNF-JCBPFGPDSA-N
Inchi IDInChI=1S/C91H139N31O19/c1-47(2)36-66(76(129)108-44-73(126)112-67(37-48(3)4)81(134)110-49(5)74(127)117-65(87(140)141)30-19-35-104-91(99)100)118-79(132)61(26-14-15-31-92)115-85(138)71(45-123)121-75(128)50(6)109-77(130)62(27-16-32-101-88(93)94)114-83(136)69(39-53-42-106-59-24-12-9-21-56(53)59)119-80(133)64(29-18-34-103-90(97)98)113-78(131)63(28-17-33-102-89(95)96)116-86(139)72(46-124)122-84(137)70(40-54-43-107-60-25-13-10-22-57(54)60)120-82(135)68(111-51(7)125)38-52-41-105-58-23-11-8-20-55(52)58/h8-13,20-25,41-43,47-50,61-72,105-107,123-124H,14-19,26-40,44-46,92H2,1-7H3,(H,108,129)(H,109,130)(H,110,134)(H,111,125)(H,112,126)(H,113,131)(H,114,136)(H,115,138)(H,116,139)(H,117,127)(H,118,132)(H,119,133)(H,120,135)(H,121,128)(H,122,137)(H,140,141)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)(H4,99,100,104)/t49-,50-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
PubChem CID70682339
ChEMBLCHEMBL2064020
IUPHARN/A
BindingDB50389006
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
226665C3a anaphylatoxin chemotactic receptorQ16581C3AR1Homo sapiens (Human)482

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