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Ligand

NameCHEMBL2371276
Molecular formulaC41H62N12O8
IUPAC name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
Molecular weight851.023
Hydrogen bond acceptor11
Hydrogen bond donor11
XlogP-3.7
SynonymsBDBM50033671
(S)-2-{(R)-2-[2-({1-[2-(2-Amino-5-guanidino-pentanoylamino)-5-guanidino-pentanoyl]-pyrrolidine-2-carbonyl}-amino)-3-(4-hydroxy-phenyl)-propionylamino]-3-phenyl-propionylamino}-4-methyl-pentanoic acid
Inchi KeyKXUDJKLVHYPLAH-QXDHOACBSA-N
Inchi IDInChI=1S/C41H62N12O8/c1-24(2)21-32(39(60)61)52-36(57)30(22-25-9-4-3-5-10-25)50-35(56)31(23-26-14-16-27(54)17-15-26)51-37(58)33-13-8-20-53(33)38(59)29(12-7-19-48-41(45)46)49-34(55)28(42)11-6-18-47-40(43)44/h3-5,9-10,14-17,24,28-33,54H,6-8,11-13,18-23,42H2,1-2H3,(H,49,55)(H,50,56)(H,51,58)(H,52,57)(H,60,61)(H4,43,44,47)(H4,45,46,48)/t28-,29-,30+,31-,32-,33-/m0/s1
PubChem CID73356196
ChEMBLCHEMBL2371276
IUPHARN/A
BindingDB50033671
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
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GLASS IDNameUniProtGeneSpeciesLength
180784Neurotensin receptor type 1P20789Ntsr1Rattus norvegicus (Rat)424

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