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Ligand

NameCHEMBL279259
Molecular formulaC43H60N8O10
IUPAC name(3S)-3-[[(2R)-5-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-aminopentanoyl]amino]-4-[[(2S,3S)-1-[[(2R,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 weight848.999
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP-0.4
Synonyms(S)-3-[(R)-5-((S)-2-Acetylamino-3-phenyl-propionylamino)-2-amino-pentanoylamino]-N-((1S,2S)-1-{(1R,2S)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid
BDBM50281912
Inchi KeyWYVIXXFYGCFCER-GZTXFBAOSA-N
Inchi IDInChI=1S/C43H60N8O10/c1-6-24(3)36(41(58)49-34(43(60)61)21-28-23-46-31-18-12-11-16-29(28)31)51-42(59)37(25(4)7-2)50-40(57)33(22-35(53)54)48-38(55)30(44)17-13-19-45-39(56)32(47-26(5)52)20-27-14-9-8-10-15-27/h8-12,14-16,18,23-25,30,32-34,36-37,46H,6-7,13,17,19-22,44H2,1-5H3,(H,45,56)(H,47,52)(H,48,55)(H,49,58)(H,50,57)(H,51,59)(H,53,54)(H,60,61)/t24-,25-,30+,32-,33-,34-,36+,37-/m0/s1
PubChem CID44458171
ChEMBLCHEMBL279259
IUPHARN/A
BindingDB50281912
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
385728Endothelin-1 receptorQ61614EdnraMus musculus (Mouse)427

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