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Ligand

NameCHEMBL147058
Molecular formulaC47H59N7O11
IUPAC name(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-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 weight898.027
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP3.8
SynonymsBDBM50281575
(S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionylamino)-3-(4-hydroxy-phenyl)-propionylamino]-N-((1S,2R)-1-{(1S,2R)-1-[(S)-1-carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-succinamic acid
Inchi KeyPABZTZMAQFCTCS-JACGHDLRSA-N
Inchi IDInChI=1S/C47H59N7O11/c1-6-26(3)40(45(62)52-38(47(64)65)23-31-25-48-34-16-12-11-15-33(31)34)54-46(63)41(27(4)7-2)53-44(61)37(24-39(57)58)51-43(60)36(22-30-17-19-32(56)20-18-30)50-42(59)35(49-28(5)55)21-29-13-9-8-10-14-29/h8-20,25-27,35-38,40-41,48,56H,6-7,21-24H2,1-5H3,(H,49,55)(H,50,59)(H,51,60)(H,52,62)(H,53,61)(H,54,63)(H,57,58)(H,64,65)/t26-,27-,35-,36+,37+,38+,40+,41+/m1/s1
PubChem CID44366015
ChEMBLCHEMBL147058
IUPHARN/A
BindingDB50281575
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
254584Endothelin-1 receptorQ61614EdnraMus musculus (Mouse)427

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