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Ligand

NameCHEMBL405178
Molecular formulaC56H69N7O10
IUPAC name(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3,3-triphenylpropanoyl]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 weight1000.21
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP7.8
SynonymsBDBM50032168
(S)-3-[(S)-2-((S)-2-Acetylamino-3,3,3-triphenyl-propionylamino)-4-methyl-pentanoylamino]-N-((1S,2S)-1-{(1S,2S)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid
Inchi KeyDWRSIXNLCWVMLR-GAQYKUSUSA-N
Inchi IDInChI=1S/C56H69N7O10/c1-8-34(5)47(52(69)61-45(55(72)73)30-37-32-57-42-28-20-19-27-41(37)42)63-53(70)48(35(6)9-2)62-51(68)44(31-46(65)66)59-50(67)43(29-33(3)4)60-54(71)49(58-36(7)64)56(38-21-13-10-14-22-38,39-23-15-11-16-24-39)40-25-17-12-18-26-40/h10-28,32-35,43-45,47-49,57H,8-9,29-31H2,1-7H3,(H,58,64)(H,59,67)(H,60,71)(H,61,69)(H,62,68)(H,63,70)(H,65,66)(H,72,73)/t34-,35-,43-,44-,45-,47-,48-,49+/m0/s1
PubChem CID44328019
ChEMBLCHEMBL405178
IUPHARN/A
BindingDB50032168
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
70822Endothelin receptor type BP21451EdnrbRattus norvegicus (Rat)442
70823Endothelin-1 receptorP25101EDNRAHomo sapiens (Human)427

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