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Ligand

Name(Phe2,Orn8)-oxytocin
Molecular formulaC42H65N13O11S2
IUPAC name(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Molecular weight992.182
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP-4.1
SynonymsLS-72186
ZINC169324763
BDBM50350876
CHEMBL1819542
2480-41-3
[ Show all ]
Inchi KeyDHMCDFJJCGVQSC-OVCMMVBBSA-N
Inchi IDInChI=1S/C42H65N13O11S2/c1-3-22(2)34-41(65)50-26(13-14-31(45)56)37(61)52-28(18-32(46)57)38(62)53-29(21-68-67-20-24(44)35(59)51-27(39(63)54-34)17-23-9-5-4-6-10-23)42(66)55-16-8-12-30(55)40(64)49-25(11-7-15-43)36(60)48-19-33(47)58/h4-6,9-10,22,24-30,34H,3,7-8,11-21,43-44H2,1-2H3,(H2,45,56)(H2,46,57)(H2,47,58)(H,48,60)(H,49,64)(H,50,65)(H,51,59)(H,52,61)(H,53,62)(H,54,63)/t22-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1
PubChem CID9811830
ChEMBLCHEMBL1819542
IUPHARN/A
BindingDB50350876
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: 5
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
60109Oxytocin receptorP30559OXTRHomo sapiens (Human)389
60105Vasopressin V1a receptorP30560Avpr1aRattus norvegicus (Rat)424
60108Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
60107Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424
60106Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371

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