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Ligand

NameCHEMBL406533
Molecular formulaC53H73N11O11S2
IUPAC name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S,5S,8S,11S,19S)-8-(2-amino-2-oxoethyl)-5-(3-amino-3-oxopropyl)-2,19-dibenzyl-3,6,9,17,20-pentaoxospiro[13,14-dithia-1,4,7,10,18-pentazabicyclo[16.2.2]docosane-15,1'-cyclohexane]-11-carbonyl]pyrrolidine-2-carboxamide
Molecular weight1104.35
Hydrogen bond acceptor13
Hydrogen bond donor8
XlogP0.6
SynonymsBDBM50410829
Inchi KeyFAZXDVQZRQAXAQ-MFVUMRCOSA-N
Inchi IDInChI=1S/C53H73N11O11S2/c1-32(2)25-36(46(69)57-30-44(56)67)60-49(72)39-17-12-22-63(39)51(74)38-31-76-77-53(20-10-5-11-21-53)29-45(68)62-23-24-64(52(75)41(62)27-34-15-8-4-9-16-34)40(26-33-13-6-3-7-14-33)50(73)58-35(18-19-42(54)65)47(70)59-37(28-43(55)66)48(71)61-38/h3-4,6-9,13-16,32,35-41H,5,10-12,17-31H2,1-2H3,(H2,54,65)(H2,55,66)(H2,56,67)(H,57,69)(H,58,73)(H,59,70)(H,60,72)(H,61,71)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
PubChem CID44408952
ChEMBLCHEMBL406533
IUPHARN/A
BindingDB50410829
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
74001Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388
444630Vasopressin V1a receptorP30560Avpr1aRattus norvegicus (Rat)424

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