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Ligand

Named[Arg4,Dab8]VP
Molecular formulaC45H64N14O11S2
IUPAC name(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-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 weight1041.21
Hydrogen bond acceptor15
Hydrogen bond donor13
XlogP-3.8
SynonymsCHEMBL385739
BDBM50205296
D0UK0O
Inchi KeyJTUSVVYBCYZYRH-NXBWRCJVSA-N
Inchi IDInChI=1S/C45H64N14O11S2/c46-16-14-29(38(64)52-23-36(48)62)55-43(69)34-9-5-18-59(34)44(70)33-24-72-71-19-15-37(63)53-30(21-26-10-12-27(60)13-11-26)40(66)56-31(20-25-6-2-1-3-7-25)41(67)54-28(8-4-17-51-45(49)50)39(65)57-32(22-35(47)61)42(68)58-33/h1-3,6-7,10-13,28-34,60H,4-5,8-9,14-24,46H2,(H2,47,61)(H2,48,62)(H,52,64)(H,53,63)(H,54,67)(H,55,69)(H,56,66)(H,57,65)(H,58,68)(H4,49,50,51)/t28-,29-,30-,31-,32-,33-,34-/m0/s1
PubChem CID16109443
ChEMBLCHEMBL385739
IUPHARN/A
BindingDB50205296
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
159803Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388
159804Oxytocin receptorP30559OXTRHomo sapiens (Human)389
159802Vasopressin V1a receptorP30560Avpr1aRattus norvegicus (Rat)424
159805Vasopressin V1b receptorP48974Avpr1bRattus norvegicus (Rat)425
159806Vasopressin V2 receptorQ00788Avpr2Rattus norvegicus (Rat)371

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