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Ligand

NameCHEMBL505906
Molecular formulaC39H66N10O8
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(3S)-3,7-diaminoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
Molecular weight803.019
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP-1.5
SynonymsBDBM50257189
(S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-3,7-diaminoheptanamido)-5-guanidinopentanoyl)pyrrolidine-2-carboxamido)-3-(4-hydroxyphenyl)propanamido)-3,3-dimethylbutanamido)-4-methylpentanoic acid
Inchi KeyCAKYHKUSXYIHGR-CCWZFZQHSA-N
Inchi IDInChI=1S/C39H66N10O8/c1-23(2)20-29(37(56)57)47-35(54)32(39(3,4)5)48-33(52)28(21-24-13-15-26(50)16-14-24)46-34(53)30-12-9-19-49(30)36(55)27(11-8-18-44-38(42)43)45-31(51)22-25(41)10-6-7-17-40/h13-16,23,25,27-30,32,50H,6-12,17-22,40-41H2,1-5H3,(H,45,51)(H,46,53)(H,47,54)(H,48,52)(H,56,57)(H4,42,43,44)/t25-,27-,28-,29-,30-,32+/m0/s1
PubChem CID44572617
ChEMBLCHEMBL505906
IUPHARN/A
BindingDB50257189
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
37276Neurotensin receptor type 1P30989NTSR1Homo sapiens (Human)418

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