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Ligand

NameCHEMBL1170025
Molecular formulaC76H123N17O20S2
IUPAC name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1659.04
Hydrogen bond acceptor24
Hydrogen bond donor21
XlogP0.3
SynonymsBDBM50322617
Inchi KeyCYLQZMDPLMYAJE-WUXWQJPASA-N
Inchi IDInChI=1S/C76H123N17O20S2/c1-37(2)23-48(86-74(110)61(44(14)95)92-69(105)52(27-41(9)10)82-63(99)47(77)30-46-32-78-36-79-46)64(100)80-43(13)62(98)81-53(31-60(96)97)68(104)84-49(24-38(3)4)65(101)83-51(26-40(7)8)67(103)90-58(35-115)72(108)91-57(34-114)71(107)85-50(25-39(5)6)66(102)89-56(33-94)70(106)87-54(28-42(11)12)75(111)93-22-18-21-59(93)73(109)88-55(76(112)113)29-45-19-16-15-17-20-45/h15-17,19-20,32,36-44,47-59,61,94-95,114-115H,18,21-31,33-35,77H2,1-14H3,(H,78,79)(H,80,100)(H,81,98)(H,82,99)(H,83,101)(H,84,104)(H,85,107)(H,86,110)(H,87,106)(H,88,109)(H,89,102)(H,90,103)(H,91,108)(H,92,105)(H,96,97)(H,112,113)/t43-,44+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,61-/m0/s1
PubChem CID49799080
ChEMBLCHEMBL1170025
IUPHARN/A
BindingDB50322617
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
53644C3a anaphylatoxin chemotactic receptorQ16581C3AR1Homo sapiens (Human)482
53645C5a anaphylatoxin chemotactic receptor 1P21730C5AR1Homo sapiens (Human)350

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