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Ligand

NameCHEMBL394411
Molecular formulaC45H70N12O12S2
IUPAC name(2S)-1-[(4R,7S,10S,13S,16R,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Molecular weight1035.25
Hydrogen bond acceptor15
Hydrogen bond donor11
XlogP-1.9
SynonymsBDBM50411358
Inchi KeyDBEFVIUHZSNDLS-DWGNBVNMSA-N
Inchi IDInChI=1S/C45H70N12O12S2/c1-6-24(5)37-44(67)51-28(14-15-34(47)58)40(63)53-31(19-35(48)59)41(64)55-32(45(68)57-16-8-9-33(57)43(66)54-29(17-23(3)4)39(62)50-20-36(49)60)22-71-70-21-27(46)38(61)52-30(42(65)56-37)18-25-10-12-26(13-11-25)69-7-2/h10-13,23-24,27-33,37H,6-9,14-22,46H2,1-5H3,(H2,47,58)(H2,48,59)(H2,49,60)(H,50,62)(H,51,67)(H,52,61)(H,53,63)(H,54,66)(H,55,64)(H,56,65)/t24-,27-,28-,29-,30+,31-,32-,33-,37-/m0/s1
PubChem CID10418579
ChEMBLCHEMBL394411
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
55576Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388

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