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Ligand

NameCHEMBL437674
Molecular formulaC52H77N9O9S2
IUPAC nameN-(6-aminohexyl)-1-[(11S,14R,17S,20R,23R)-14-(2-amino-2-oxoethyl)-20-benzyl-23-[(4-ethoxyphenyl)methyl]-13,16,19,22,25-pentaoxo-17-propan-2-yl-7,9-dithia-12,15,18,21,24-pentazaspiro[5.20]hexacosane-11-carbonyl]pyrrolidine-2-carboxamide
Molecular weight1036.36
Hydrogen bond acceptor12
Hydrogen bond donor8
XlogP4.1
SynonymsBDBM50016746
1-[20-Benzyl-14-carbamoylmethyl-23-(4-ethoxy-benzyl)-17-isopropyl-13,16,19,22,25-pentaoxo-7,9-dithia-12,15,18,21,24-pentaaza-spiro[5.20]hexacosane-11-carbonyl]-pyrrolidine-2-carboxylic acid (6-amino-hexyl)-amide
Inchi KeyZHASOFYLZJQXNV-NWKHDOMOSA-N
Inchi IDInChI=1S/C52H77N9O9S2/c1-4-70-37-21-19-36(20-22-37)29-38-46(64)57-39(28-35-16-9-7-10-17-35)48(66)60-45(34(2)3)50(68)58-40(30-43(54)62)47(65)59-41(32-71-33-72-52(31-44(63)56-38)23-11-8-12-24-52)51(69)61-27-15-18-42(61)49(67)55-26-14-6-5-13-25-53/h7,9-10,16-17,19-22,34,38-42,45H,4-6,8,11-15,18,23-33,53H2,1-3H3,(H2,54,62)(H,55,67)(H,56,63)(H,57,64)(H,58,68)(H,59,65)(H,60,66)/t38-,39-,40-,41-,42?,45+/m1/s1
PubChem CID44351440
ChEMBLCHEMBL437674
IUPHARN/A
BindingDB50016746
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
428355Vasopressin V2 receptorP32307AVPR2Sus scrofa (Pig)370

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