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Ligand

NameCHEMBL441128
Molecular formulaC46H73N11O12S2
IUPAC name(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-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-carboxamide
Molecular weight1036.28
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP0.0
SynonymsBDBM50205993
D07NPZ
[Mpa1, D-Tyr(Et)2, Gly(But)7]OT
Inchi KeyBTBKJAGQCVEVDA-GDQBDYHJSA-N
Inchi IDInChI=1S/C46H73N11O12S2/c1-9-25(5)37-44(67)52-28(15-16-33(47)58)40(63)53-31(21-34(48)59)41(64)55-32(43(66)57-38(46(6,7)8)45(68)54-29(19-24(3)4)39(62)50-22-35(49)60)23-71-70-18-17-36(61)51-30(42(65)56-37)20-26-11-13-27(14-12-26)69-10-2/h11-14,24-25,28-32,37-38H,9-10,15-23H2,1-8H3,(H2,47,58)(H2,48,59)(H2,49,60)(H,50,62)(H,51,61)(H,52,67)(H,53,63)(H,54,68)(H,55,64)(H,56,65)(H,57,66)/t25-,28-,29-,30-,31-,32-,37-,38+/m0/s1
PubChem CID44429299
ChEMBLCHEMBL441128
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
32199Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388
32200Oxytocin receptorP30559OXTRHomo sapiens (Human)389

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