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Ligand

NameCHEMBL269715
Molecular formulaC45H65N15O12S2
IUPAC name(4R,7S,10R,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-N-[(2R)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-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 weight1072.23
Hydrogen bond acceptor16
Hydrogen bond donor14
XlogP-4.9
SynonymsBDBM50016314
[MeAla7D-Arg8]VP (Vasopressin )
Inchi KeyNYLGBODBBPQLPC-YSZQJZJFSA-N
Inchi IDInChI=1S/C45H65N15O12S2/c1-23(37(65)54-28(9-6-16-52-45(50)51)39(67)53-20-36(49)64)60(2)44(72)33-22-74-73-21-27(46)38(66)56-30(18-25-10-12-26(61)13-11-25)42(70)57-31(17-24-7-4-3-5-8-24)41(69)55-29(14-15-34(47)62)40(68)58-32(19-35(48)63)43(71)59-33/h3-5,7-8,10-13,23,27-33,61H,6,9,14-22,46H2,1-2H3,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,67)(H,54,65)(H,55,69)(H,56,66)(H,57,70)(H,58,68)(H,59,71)(H4,50,51,52)/t23-,27-,28-,29-,30-,31+,32+,33+/m1/s1
PubChem CID44386132
ChEMBLCHEMBL269715
IUPHARN/A
BindingDB50016314
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
235103Vasopressin V2 receptorP48044AVPR2Bos taurus (Bovine)370

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