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Ligand

NameCHEMBL174771
Molecular formulaC45H73N13O10
IUPAC name(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Molecular weight956.16
Hydrogen bond acceptor12
Hydrogen bond donor11
XlogP0.1
SynonymsBDBM50281785
(S)-2-{2-[(S)-2-{[(S)-1-((S)-2-{(S)-2-[((S)-1-Acetyl-pyrrolidine-2-carbonyl)-amino]-5-guanidino-pentanoylamino}-5-guanidino-pentanoyl)-pyrrolidine-2-carbonyl]-amino}-3-(4-hydroxy-phenyl)-1-oxo-propylamino]-3-methyl-pentanoylamino}-4-methyl-pentanoic acid
Inchi KeyYIBMXUSRYBDXAL-QZADHAJISA-N
Inchi IDInChI=1S/C45H73N13O10/c1-6-26(4)36(41(65)55-33(43(67)68)23-25(2)3)56-38(62)32(24-28-15-17-29(60)18-16-28)54-40(64)35-14-10-22-58(35)42(66)31(12-8-20-51-45(48)49)53-37(61)30(11-7-19-50-44(46)47)52-39(63)34-13-9-21-57(34)27(5)59/h15-18,25-26,30-36,60H,6-14,19-24H2,1-5H3,(H,52,63)(H,53,61)(H,54,64)(H,55,65)(H,56,62)(H,67,68)(H4,46,47,50)(H4,48,49,51)/t26-,30+,31+,32+,33+,34+,35+,36+/m1/s1
PubChem CID44386001
ChEMBLCHEMBL174771
IUPHARN/A
BindingDB50281785
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
410700Neurotensin receptor type 1O88319Ntsr1Mus musculus (Mouse)424

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