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Ligand

NameCHEMBL146866
Molecular formulaC49H60N8O10
IUPAC name(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)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 weight921.065
Hydrogen bond acceptor10
Hydrogen bond donor10
XlogP5.1
SynonymsBDBM50281585
(S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionylamino)-3-(1H-indol-3-yl)-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 KeyNBDSKAAWEUMTEM-VYTPXDELSA-N
Inchi IDInChI=1S/C49H60N8O10/c1-6-27(3)42(47(64)55-40(49(66)67)23-32-26-51-36-20-14-12-18-34(32)36)57-48(65)43(28(4)7-2)56-46(63)39(24-41(59)60)54-45(62)38(22-31-25-50-35-19-13-11-17-33(31)35)53-44(61)37(52-29(5)58)21-30-15-9-8-10-16-30/h8-20,25-28,37-40,42-43,50-51H,6-7,21-24H2,1-5H3,(H,52,58)(H,53,61)(H,54,62)(H,55,64)(H,56,63)(H,57,65)(H,59,60)(H,66,67)/t27-,28-,37-,38+,39+,40+,42+,43+/m1/s1
PubChem CID44365870
ChEMBLCHEMBL146866
IUPHARN/A
BindingDB50281585
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
219044Endothelin-1 receptorQ61614EdnraMus musculus (Mouse)427

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