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Ligand

NameCHEMBL441754
Molecular formulaC60H98N18O16
IUPAC name(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]pyrrolidine-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 weight1327.55
Hydrogen bond acceptor19
Hydrogen bond donor17
XlogP-5.2
SynonymsBDBM50281795
Ac-Glu-Asn-Lys-Pro-Arg-Arg-Pro-Tyr-Ile-Leu-OH
Inchi KeyLWBPHHOZYNJCKG-RULPZMNSSA-N
Inchi IDInChI=1S/C60H98N18O16/c1-6-33(4)48(55(90)75-43(58(93)94)29-32(2)3)76-52(87)41(30-35-18-20-36(80)21-19-35)74-54(89)45-17-12-28-78(45)57(92)40(15-10-26-68-60(65)66)71-49(84)37(14-9-25-67-59(63)64)70-53(88)44-16-11-27-77(44)56(91)39(13-7-8-24-61)72-51(86)42(31-46(62)81)73-50(85)38(69-34(5)79)22-23-47(82)83/h18-21,32-33,37-45,48,80H,6-17,22-31,61H2,1-5H3,(H2,62,81)(H,69,79)(H,70,88)(H,71,84)(H,72,86)(H,73,85)(H,74,89)(H,75,90)(H,76,87)(H,82,83)(H,93,94)(H4,63,64,67)(H4,65,66,68)/t33-,37+,38+,39+,40+,41+,42+,43+,44+,45+,48+/m1/s1
PubChem CID44385060
ChEMBLCHEMBL441754
IUPHARN/A
BindingDB50281795
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
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
197903Neurotensin receptor type 1O88319Ntsr1Mus musculus (Mouse)424

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