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Ligand

Named[Orn4]AVP
Molecular formulaC46H66N14O11S2
IUPAC name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-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 weight1055.24
Hydrogen bond acceptor15
Hydrogen bond donor13
XlogP-3.4
SynonymsCHEMBL375096
BDBM50205311
D0ZD0W
Inchi KeyHBVZQPKQFUSYKR-POFDKVPJSA-N
Inchi IDInChI=1S/C46H66N14O11S2/c47-17-4-9-30-40(66)58-33(23-36(48)62)43(69)59-34(45(71)60-19-6-11-35(60)44(70)56-29(10-5-18-52-46(50)51)39(65)53-24-37(49)63)25-73-72-20-16-38(64)54-31(22-27-12-14-28(61)15-13-27)41(67)57-32(42(68)55-30)21-26-7-2-1-3-8-26/h1-3,7-8,12-15,29-35,61H,4-6,9-11,16-25,47H2,(H2,48,62)(H2,49,63)(H,53,65)(H,54,64)(H,55,68)(H,56,70)(H,57,67)(H,58,66)(H,59,69)(H4,50,51,52)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
PubChem CID11366713
ChEMBLCHEMBL375096
IUPHARN/A
BindingDB50205311
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: 8
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
110956Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388
110958Oxytocin receptorP30559OXTRHomo sapiens (Human)389
110952Vasopressin V1a receptorP30560Avpr1aRattus norvegicus (Rat)424
110953Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
110955Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424
110957Vasopressin V1b receptorP48974Avpr1bRattus norvegicus (Rat)425
110954Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371
110959Vasopressin V2 receptorQ00788Avpr2Rattus norvegicus (Rat)371

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