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Ligand

NameCID 70686567
Molecular formulaC90H139N31O18
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid
Molecular weight1943.3
Hydrogen bond acceptor24
Hydrogen bond donor34
XlogP-4.3
SynonymsN/A
Inchi KeyOZUQHTMRVZXVHF-AXNMYIDPSA-N
Inchi IDInChI=1S/C90H139N31O18/c1-46(2)36-66(76(128)108-44-71(124)111-67(37-47(3)4)81(133)110-48(5)73(125)116-65(86(138)139)30-19-35-104-90(99)100)118-79(131)61(26-14-15-31-91)114-84(136)70(45-122)120-74(126)49(6)109-77(129)62(27-16-32-101-87(93)94)113-82(134)68(39-52-42-106-59-24-12-9-21-55(52)59)119-80(132)63(28-17-33-102-88(95)96)112-78(130)64(29-18-34-103-89(97)98)115-85(137)72(50(7)123)121-83(135)69(40-53-43-107-60-25-13-10-22-56(53)60)117-75(127)57(92)38-51-41-105-58-23-11-8-20-54(51)58/h8-13,20-25,41-43,46-50,57,61-70,72,105-107,122-123H,14-19,26-40,44-45,91-92H2,1-7H3,(H,108,128)(H,109,129)(H,110,133)(H,111,124)(H,112,130)(H,113,134)(H,114,136)(H,115,137)(H,116,125)(H,117,127)(H,118,131)(H,119,132)(H,120,126)(H,121,135)(H,138,139)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)(H4,99,100,104)/t48-,49-,50+,57-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-/m0/s1
PubChem CID70686567
ChEMBLCHEMBL2064021
IUPHARN/A
BindingDB50389004
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
254292C3a anaphylatoxin chemotactic receptorQ16581C3AR1Homo sapiens (Human)482

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