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Ligand

NameCHEMBL151361
Molecular formulaC42H56N8O11
IUPAC name(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]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 weight848.955
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP1.0
Synonyms(S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionylamino)-3-carbamoyl-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
BDBM50281582
Inchi KeyIOFYRDUZVPKZHJ-OTHNWLNFSA-N
Inchi IDInChI=1S/C42H56N8O11/c1-6-22(3)35(40(58)48-32(42(60)61)18-26-21-44-28-16-12-11-15-27(26)28)50-41(59)36(23(4)7-2)49-39(57)31(20-34(53)54)47-38(56)30(19-33(43)52)46-37(55)29(45-24(5)51)17-25-13-9-8-10-14-25/h8-16,21-23,29-32,35-36,44H,6-7,17-20H2,1-5H3,(H2,43,52)(H,45,51)(H,46,55)(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,53,54)(H,60,61)/t22-,23-,29-,30+,31+,32+,35+,36+/m1/s1
PubChem CID44365869
ChEMBLCHEMBL151361
IUPHARN/A
BindingDB50281582
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
137896Endothelin-1 receptorQ61614EdnraMus musculus (Mouse)427

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