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Ligand

NameCHEMBL425847
Molecular formulaC36H62N12O8
IUPAC name(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Molecular weight790.968
Hydrogen bond acceptor11
Hydrogen bond donor12
XlogP-3.9
SynonymsBDBM50281794
(S)-2-{(2S,3R)-2-[(S)-2-{2-[2-((S)-2-(S)-Amino-5-guanidino-pentanoylamino)-5-guanidino-pentanoylamino]-propionylamino}-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-pentanoylamino}-4-methyl-pentanoic acid
Inchi KeyVTCAOHKKCYBXDB-QJKSWXJZSA-N
Inchi IDInChI=1S/C36H62N12O8/c1-6-20(4)28(33(54)47-27(34(55)56)17-19(2)3)48-32(53)26(18-22-11-13-23(49)14-12-22)46-29(50)21(5)44-31(52)25(10-8-16-43-36(40)41)45-30(51)24(37)9-7-15-42-35(38)39/h11-14,19-21,24-28,49H,6-10,15-18,37H2,1-5H3,(H,44,52)(H,45,51)(H,46,50)(H,47,54)(H,48,53)(H,55,56)(H4,38,39,42)(H4,40,41,43)/t20-,21+,24+,25+,26+,27+,28+/m1/s1
PubChem CID44384831
ChEMBLCHEMBL425847
IUPHARN/A
BindingDB50281794
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
363621Neurotensin receptor type 1O88319Ntsr1Mus musculus (Mouse)424

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