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Ligand

NameCHEMBL444274
Molecular formulaC47H60N8O10
IUPAC name(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-aminopentanoyl]amino]-4-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-oxobutanoic acid
Molecular weight897.043
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP0.7
SynonymsBDBM50281583
(S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionylamino)-5-amino-pentanoylamino]-N-((S)-1-{(1S,2R)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-3-phenyl-propyl)-succinamic acid
Inchi KeyVGXAMSCQCQQMQQ-HMJYITFPSA-N
Inchi IDInChI=1S/C47H60N8O10/c1-4-28(2)41(46(63)54-39(47(64)65)25-32-27-49-34-19-12-11-18-33(32)34)55-43(60)36(22-21-30-14-7-5-8-15-30)52-45(62)38(26-40(57)58)53-42(59)35(20-13-23-48)51-44(61)37(50-29(3)56)24-31-16-9-6-10-17-31/h5-12,14-19,27-28,35-39,41,49H,4,13,20-26,48H2,1-3H3,(H,50,56)(H,51,61)(H,52,62)(H,53,59)(H,54,63)(H,55,60)(H,57,58)(H,64,65)/t28-,35+,36+,37-,38+,39+,41+/m1/s1
PubChem CID44366013
ChEMBLCHEMBL444274
IUPHARN/A
BindingDB50281583
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
354807Endothelin-1 receptorQ61614EdnraMus musculus (Mouse)427

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