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Ligand

NameCHEMBL3277916
Molecular formulaC40H61N11O12S2
IUPAC name(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular weight952.113
Hydrogen bond acceptor14
Hydrogen bond donor12
XlogP-2.5
SynonymsN/A
Inchi KeyBFSFGBPLZATHKC-FNRQIBBHSA-N
Inchi IDInChI=1S/C40H61N11O12S2/c1-5-21(4)34-40(63)48-24(10-11-29(41)53)37(60)49-27(16-30(42)54)38(61)50-28(36(59)45-18-33(57)47-25(14-20(2)3)35(58)44-17-31(43)55)19-65-64-13-12-32(56)46-26(39(62)51-34)15-22-6-8-23(52)9-7-22/h6-9,20-21,24-28,34,52H,5,10-19H2,1-4H3,(H2,41,53)(H2,42,54)(H2,43,55)(H,44,58)(H,45,59)(H,46,56)(H,47,57)(H,48,63)(H,49,60)(H,50,61)(H,51,62)/t21-,24-,25-,26-,27-,28-,34-/m0/s1
PubChem CID90680085
ChEMBLCHEMBL3277916
IUPHARN/A
BindingDBN/A
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
22596Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388

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