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Ligand

NameCHEMBL1766939
Molecular formulaC39H66N12O8
IUPAC name(3S)-3-[[(2S,3S)-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-methylpentanoyl]amino]-5-methylhexanoic acid
Molecular weight831.033
Hydrogen bond acceptor11
Hydrogen bond donor11
XlogP-2.5
SynonymsBDBM50342250
(S)-3-((2S,3S)-2-((S)-2-((S)-1-((S)-2-((S)-2-amino-5-guanidinopentanamido)-5-guanidinopentanoyl)pyrrolidine-2-carboxamido)-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido)-5-methylhexanoic acid
Inchi KeyKEAGZFOZMACVHZ-ASPXTORKSA-N
Inchi IDInChI=1S/C39H66N12O8/c1-5-23(4)32(36(58)47-25(19-22(2)3)21-31(53)54)50-34(56)29(20-24-12-14-26(52)15-13-24)49-35(57)30-11-8-18-51(30)37(59)28(10-7-17-46-39(43)44)48-33(55)27(40)9-6-16-45-38(41)42/h12-15,22-23,25,27-30,32,52H,5-11,16-21,40H2,1-4H3,(H,47,58)(H,48,55)(H,49,57)(H,50,56)(H,53,54)(H4,41,42,45)(H4,43,44,46)/t23-,25-,27-,28-,29-,30-,32-/m0/s1
PubChem CID54583075
ChEMBLCHEMBL1766939
IUPHARN/A
BindingDB50342250
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
166851Neurotensin receptor type 1P30989NTSR1Homo sapiens (Human)418
166850Neurotensin receptor type 2O95665NTSR2Homo sapiens (Human)410

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