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Ligand

NameCHEMBL1819439
Molecular formulaC45H69N13O13S2
IUPAC name(2S)-N-[(2S)-4-(2-aminobutanoylamino)-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Molecular weight1064.24
Hydrogen bond acceptor16
Hydrogen bond donor13
XlogP-4.0
SynonymsBDBM50350864
Inchi KeyGHLPGALHAQWKFK-RKDJKBHHSA-N
Inchi IDInChI=1S/C45H69N13O13S2/c1-4-23(3)36-44(70)53-26(13-14-33(47)60)39(65)54-29(19-34(48)61)40(66)56-30(21-72-73-22-32(59)43(69)55-28(41(67)57-36)18-24-10-7-6-8-11-24)45(71)58-17-9-12-31(58)42(68)52-27(38(64)51-20-35(49)62)15-16-50-37(63)25(46)5-2/h6-8,10-11,23,25-32,36,59H,4-5,9,12-22,46H2,1-3H3,(H2,47,60)(H2,48,61)(H2,49,62)(H,50,63)(H,51,64)(H,52,68)(H,53,70)(H,54,65)(H,55,69)(H,56,66)(H,57,67)/t23-,25?,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1
PubChem CID56672274
ChEMBLCHEMBL1819439
IUPHARN/A
BindingDB50350864
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
96597Vasopressin V1a receptorP30560Avpr1aRattus norvegicus (Rat)424

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