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Ligand

NameCHEMBL413249
Molecular formulaC44H62N14O12S2
IUPAC name(4R,7S,10R,13S,16R)-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 weight1043.19
Hydrogen bond acceptor15
Hydrogen bond donor13
XlogP-4.5
SynonymsBDBM50016311
[Mpa1Sar7,Drg8]VP (Vasopressin )
Inchi KeyMBEFURHAFPYULD-OXAAXGNVSA-N
Inchi IDInChI=1S/C44H62N14O12S2/c1-58(22-37(64)52-27(8-5-16-50-44(48)49)38(65)51-21-35(47)62)43(70)32-23-72-71-17-15-36(63)53-29(19-25-9-11-26(59)12-10-25)40(67)55-30(18-24-6-3-2-4-7-24)41(68)54-28(13-14-33(45)60)39(66)56-31(20-34(46)61)42(69)57-32/h2-4,6-7,9-12,27-32,59H,5,8,13-23H2,1H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,65)(H,52,64)(H,53,63)(H,54,68)(H,55,67)(H,56,66)(H,57,69)(H4,48,49,50)/t27-,28-,29-,30+,31+,32+/m1/s1
PubChem CID44386247
ChEMBLCHEMBL413249
IUPHARN/A
BindingDB50016311
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
201285Vasopressin V2 receptorP48044AVPR2Bos taurus (Bovine)370

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