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Ligand

NameCHEMBL505695
Molecular formulaC38H63N11O8
IUPAC name(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Molecular weight801.991
Hydrogen bond acceptor10
Hydrogen bond donor10
XlogP0.6
SynonymsBDBM50257188
(S)-2-((2S,3R)-2-((S)-2-((S)-1-((S)-5-guanidino-2-(5-guanidinopentanamido)pentanoyl)pyrrolidine-2-carboxamido)-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido)-4-methylpentanoic acid
Inchi KeyBVQWEDRTMLKCQT-NFQCZGGMSA-N
Inchi IDInChI=1S/C38H63N11O8/c1-5-23(4)31(34(54)47-28(36(56)57)20-22(2)3)48-32(52)27(21-24-13-15-25(50)16-14-24)46-33(53)29-11-9-19-49(29)35(55)26(10-8-18-44-38(41)42)45-30(51)12-6-7-17-43-37(39)40/h13-16,22-23,26-29,31,50H,5-12,17-21H2,1-4H3,(H,45,51)(H,46,53)(H,47,54)(H,48,52)(H,56,57)(H4,39,40,43)(H4,41,42,44)/t23-,26+,27+,28+,29+,31+/m1/s1
PubChem CID44572616
ChEMBLCHEMBL505695
IUPHARN/A
BindingDB50257188
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
33981Neurotensin receptor type 1P30989NTSR1Homo sapiens (Human)418

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