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Ligand

NameCHEMBL273391
Molecular formulaC44H61N7O10
IUPAC name(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular weight848.011
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP3.3
Synonyms(S)-3-[(S)-2-((S)-2-Acetylamino-3-phenyl-propionylamino)-4-methyl-pentanoylamino]-N-{(S)-1-[(S)-(S)-1-((S)-1-carboxy-2-(S)-1H-indol-3-yl-ethylcarbamoyl)-2-methyl-butylcarbamoyl]-2-methyl-butyl}-succinamic acid
BDBM50045248
Ac-Phe-Leu-Asp-Ile-Ile-Trp
Inchi KeyDHRNHNAPGPSYGB-KTCACYFJSA-N
Inchi IDInChI=1S/C44H61N7O10/c1-8-25(5)37(42(58)49-35(44(60)61)21-29-23-45-31-18-14-13-17-30(29)31)51-43(59)38(26(6)9-2)50-41(57)34(22-36(53)54)48-39(55)32(19-24(3)4)47-40(56)33(46-27(7)52)20-28-15-11-10-12-16-28/h10-18,23-26,32-35,37-38,45H,8-9,19-22H2,1-7H3,(H,46,52)(H,47,56)(H,48,55)(H,49,58)(H,50,57)(H,51,59)(H,53,54)(H,60,61)/t25-,26-,32-,33-,34-,35-,37-,38-/m0/s1
PubChem CID44321103
ChEMBLCHEMBL273391
IUPHARN/A
BindingDB50045248
DrugBankN/A

Structure

SDF download

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

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
60283Endothelin receptor type BP21451EdnrbRattus norvegicus (Rat)442
60282Endothelin-1 receptorP25101EDNRAHomo sapiens (Human)427

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