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Ligand

Named[Orn4,Orn8]VP
Molecular formulaC45H64N12O11S2
IUPAC name(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-aminopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Molecular weight1013.2
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP-2.8
SynonymsBDBM50205310
D0YJ6C
CHEMBL219272
Inchi KeyNLYHQDXERCUYHP-POFDKVPJSA-N
Inchi IDInChI=1S/C45H64N12O11S2/c46-17-4-9-29(39(62)50-24-37(49)60)53-44(67)35-11-6-19-57(35)45(68)34-25-70-69-20-16-38(61)51-31(22-27-12-14-28(58)15-13-27)41(64)54-32(21-26-7-2-1-3-8-26)42(65)52-30(10-5-18-47)40(63)55-33(23-36(48)59)43(66)56-34/h1-3,7-8,12-15,29-35,58H,4-6,9-11,16-25,46-47H2,(H2,48,59)(H2,49,60)(H,50,62)(H,51,61)(H,52,65)(H,53,67)(H,54,64)(H,55,63)(H,56,66)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
PubChem CID16109447
ChEMBLCHEMBL219272
IUPHARN/A
BindingDB50205310
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
226637Oxytocin receptorP30559OXTRHomo sapiens (Human)389
226638Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388
226635Vasopressin V1a receptorP30560Avpr1aRattus norvegicus (Rat)424
226639Vasopressin V1b receptorP48974Avpr1bRattus norvegicus (Rat)425
226636Vasopressin V2 receptorQ00788Avpr2Rattus norvegicus (Rat)371

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