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Ligand

Named[Cha4,Dab8]VP
Molecular formulaC48H67N11O11S2
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-(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 weight1038.25
Hydrogen bond acceptor14
Hydrogen bond donor11
XlogP0.1
SynonymsD0HI2N
CHEMBL412742
BDBM50205307
Inchi KeyDPVYQFBOSXXNLG-CXWHUAPYSA-N
Inchi IDInChI=1S/C48H67N11O11S2/c49-19-17-32(42(64)52-26-40(51)62)54-47(69)38-12-7-20-59(38)48(70)37-27-72-71-21-18-41(63)53-33(24-30-13-15-31(60)16-14-30)43(65)55-34(22-28-8-3-1-4-9-28)44(66)56-35(23-29-10-5-2-6-11-29)45(67)57-36(25-39(50)61)46(68)58-37/h1,3-4,8-9,13-16,29,32-38,60H,2,5-7,10-12,17-27,49H2,(H2,50,61)(H2,51,62)(H,52,64)(H,53,63)(H,54,69)(H,55,65)(H,56,66)(H,57,67)(H,58,68)/t32-,33-,34-,35-,36-,37-,38-/m0/s1
PubChem CID16109444
ChEMBLCHEMBL412742
IUPHARN/A
BindingDB50205307
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
65994Oxytocin receptorP30559OXTRHomo sapiens (Human)389
65998Oxytocin receptorP70536OxtrRattus norvegicus (Rat)388
65997Vasopressin V1a receptorP30560Avpr1aRattus norvegicus (Rat)424
65995Vasopressin V1b receptorP48974Avpr1bRattus norvegicus (Rat)425
65996Vasopressin V2 receptorQ00788Avpr2Rattus norvegicus (Rat)371

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