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Ligand

NameCHEMBL265119
Molecular formulaC44H63N15O12S2
IUPAC name(4R,7S,10R,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular weight1058.2
Hydrogen bond acceptor16
Hydrogen bond donor14
XlogP-5.3
SynonymsBDBM50016312
[Sar7D-Arg8]VP (Vasopressin )
Inchi KeyXZTXFSDOTYOJEJ-XMMWIWGISA-N
Inchi IDInChI=1S/C44H63N15O12S2/c1-59(20-36(64)53-27(8-5-15-51-44(49)50)38(66)52-19-35(48)63)43(71)32-22-73-72-21-26(45)37(65)55-29(17-24-9-11-25(60)12-10-24)41(69)56-30(16-23-6-3-2-4-7-23)40(68)54-28(13-14-33(46)61)39(67)57-31(18-34(47)62)42(70)58-32/h2-4,6-7,9-12,26-32,60H,5,8,13-22,45H2,1H3,(H2,46,61)(H2,47,62)(H2,48,63)(H,52,66)(H,53,64)(H,54,68)(H,55,65)(H,56,69)(H,57,67)(H,58,70)(H4,49,50,51)/t26-,27-,28-,29-,30+,31+,32+/m1/s1
PubChem CID44386131
ChEMBLCHEMBL265119
IUPHARN/A
BindingDB50016312
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
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GLASS IDNameUniProtGeneSpeciesLength
404844Vasopressin V2 receptorP48044AVPR2Bos taurus (Bovine)370

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