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Ligand

NameCHEMBL6562
Molecular formulaC42H71N9O6
IUPAC nameethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoate
Molecular weight798.087
Hydrogen bond acceptor10
Hydrogen bond donor8
XlogP3.2
SynonymsBDBM50286869
(S)-2-{(S)-2-[(S)-2-({(R)-1-[(S)-6-Amino-2-((S)-2,6-diamino-hexylamino)-hexanoyl]-pyrrolidine-2-carbonyl}-amino)-3-(1H-indol-3-yl)-propionylamino]-3,3-dimethyl-butyrylamino}-4-methyl-pentanoic acid ethyl ester
Inchi KeyLVROVYGTQUFAMB-KHNYIJCKSA-N
Inchi IDInChI=1S/C42H71N9O6/c1-7-57-41(56)34(23-27(2)3)49-39(54)36(42(4,5)6)50-37(52)33(24-28-25-46-31-17-9-8-16-30(28)31)48-38(53)35-19-14-22-51(35)40(55)32(18-11-13-21-44)47-26-29(45)15-10-12-20-43/h8-9,16-17,25,27,29,32-36,46-47H,7,10-15,18-24,26,43-45H2,1-6H3,(H,48,53)(H,49,54)(H,50,52)/t29-,32-,33-,34-,35+,36+/m0/s1
PubChem CID44264132
ChEMBLCHEMBL6562
IUPHARN/A
BindingDB50286869
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.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
197564Neurotensin receptor type 1O88319Ntsr1Mus musculus (Mouse)424

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