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Ligand

NameCHEMBL216417
Molecular formulaC51H68N10O16S2
IUPAC name(3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1141.28
Hydrogen bond acceptor18
Hydrogen bond donor17
XlogP-0.9
SynonymsN/A
Inchi KeyPEDCZJSSSYGDFH-JBRKIFEHSA-N
Inchi IDInChI=1S/C51H68N10O16S2/c1-26(2)17-33(43(52)69)54-45(71)35(19-29-9-13-31(65)14-10-29)56-50(76)40(24-78)61-49(75)39(23-63)58-46(72)36(20-30-11-15-32(66)16-12-30)55-47(73)37(21-42(67)68)57-48(74)38(22-62)59-51(77)41(25-79)60-44(70)34(53-27(3)64)18-28-7-5-4-6-8-28/h4-16,26,33-41,62-63,65-66,78-79H,17-25H2,1-3H3,(H2,52,69)(H,53,64)(H,54,71)(H,55,73)(H,56,76)(H,57,74)(H,58,72)(H,59,77)(H,60,70)(H,61,75)(H,67,68)/t33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
PubChem CID44277800
ChEMBLCHEMBL216417
IUPHARN/A
BindingDBN/A
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
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GLASS IDNameUniProtGeneSpeciesLength
257501Glucagon receptorP30082GcgrRattus norvegicus (Rat)485

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