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Ligand

NameCHEMBL405160
Molecular formulaC70H116N22O20
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoyl]azetidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
Molecular weight1585.83
Hydrogen bond acceptor27
Hydrogen bond donor20
XlogP-12.2
SynonymsBDBM50130887
DTPA-DLys-ACA-Arg-Gly(PipAm)-Arg-Pro-Tyr-tBuGly-Leu-OH
Inchi KeyBLMILYYCUIENEO-YPOZYFJESA-N
Inchi IDInChI=1S/C70H116N22O20/c1-40(2)33-48(66(111)112)84-63(108)57(70(3,4)5)86-59(104)47(34-41-15-17-43(93)18-16-41)83-60(105)49-14-10-25-91(49)65(110)46(13-9-24-79-68(74)75)82-62(107)56(42-19-26-90(27-20-42)69(76)77)85-58(103)44(12-8-23-78-67(72)73)81-61(106)50-21-28-92(50)64(109)45(11-6-7-22-71)80-51(94)35-88(37-53(97)98)31-29-87(36-52(95)96)30-32-89(38-54(99)100)39-55(101)102/h15-18,40,42,44-50,56-57,93H,6-14,19-39,71H2,1-5H3,(H3,76,77)(H,80,94)(H,81,106)(H,82,107)(H,83,105)(H,84,108)(H,85,103)(H,86,104)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,111,112)(H4,72,73,78)(H4,74,75,79)/t44-,45+,46-,47-,48-,49-,50-,56-,57+/m0/s1
PubChem CID44387547
ChEMBLCHEMBL405160
IUPHARN/A
BindingDB50130887
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
26796Neurotensin receptor type 1P30989NTSR1Homo sapiens (Human)418

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