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Ligand

Named[Cha4,Dap8]VP
Molecular formulaC47H65N11O11S2
IUPAC name(2S)-N-[(2S)-3-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-10-(cyclohexylmethyl)-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 weight1024.22
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP-0.2
SynonymsCHEMBL375187
BDBM50205299
D09XWA
Inchi KeyXABCPBOFMBSCDK-PEAOEFARSA-N
Inchi IDInChI=1S/C47H65N11O11S2/c48-24-35(41(63)51-25-39(50)61)56-46(68)37-12-7-18-58(37)47(69)36-26-71-70-19-17-40(62)52-31(22-29-13-15-30(59)16-14-29)42(64)53-32(20-27-8-3-1-4-9-27)43(65)54-33(21-28-10-5-2-6-11-28)44(66)55-34(23-38(49)60)45(67)57-36/h1,3-4,8-9,13-16,28,31-37,59H,2,5-7,10-12,17-26,48H2,(H2,49,60)(H2,50,61)(H,51,63)(H,52,62)(H,53,64)(H,54,65)(H,55,66)(H,56,68)(H,57,67)/t31-,32-,33-,34-,35-,36-,37-/m0/s1
PubChem CID16109439
ChEMBLCHEMBL375187
IUPHARN/A
BindingDB50205299
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
386763Oxytocin receptorP30559OXTRHomo sapiens (Human)389
386766Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388
386765Vasopressin V1a receptorP30560Avpr1aRattus norvegicus (Rat)424
386764Vasopressin V1b receptorP48974Avpr1bRattus norvegicus (Rat)425
386762Vasopressin V2 receptorQ00788Avpr2Rattus norvegicus (Rat)371

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