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Ligand

NameCHEMBL406303
Molecular formulaC44H63N13O11S2
IUPAC name(4R,7S,10R,13S,16R)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-N-methyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular weight1014.19
Hydrogen bond acceptor14
Hydrogen bond donor12
XlogP-2.4
SynonymsBDBM50016310
[Mpa1Val4Sar7]AVP (Arginine-vasopressin )
Inchi KeyHRSISEQPKZEMCR-RZLJCCINSA-N
Inchi IDInChI=1S/C44H63N13O11S2/c1-24(2)37-42(67)54-31(20-33(45)59)40(65)55-32(43(68)57(3)22-36(62)51-28(10-7-16-49-44(47)48)38(63)50-21-34(46)60)23-70-69-17-15-35(61)52-29(19-26-11-13-27(58)14-12-26)39(64)53-30(41(66)56-37)18-25-8-5-4-6-9-25/h4-6,8-9,11-14,24,28-32,37,58H,7,10,15-23H2,1-3H3,(H2,45,59)(H2,46,60)(H,50,63)(H,51,62)(H,52,61)(H,53,64)(H,54,67)(H,55,65)(H,56,66)(H4,47,48,49)/t28-,29+,30-,31-,32-,37+/m0/s1
PubChem CID44386183
ChEMBLCHEMBL406303
IUPHARN/A
BindingDB50016310
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
122351Vasopressin V2 receptorP48044AVPR2Bos taurus (Bovine)370

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