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Ligand

NameCHEMBL3037878
Molecular formulaC52H76N10O10S2
IUPAC name(2S)-1-[(11S,14S,17S,20S,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]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
Molecular weight1065.36
Hydrogen bond acceptor13
Hydrogen bond donor9
XlogP2.8
SynonymsBDBM50016761
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 (5-amino-1-carbamoyl-pentyl)-amide
Inchi KeyCCYHBILUATWEPL-PIABLFQSSA-N
Inchi IDInChI=1S/C52H76N10O10S2/c1-4-72-35-20-18-34(19-21-35)27-37-46(66)58-38(26-33-14-7-5-8-15-33)48(68)61-44(32(2)3)50(70)59-39(28-42(54)63)47(67)60-40(30-73-31-74-52(29-43(64)56-37)22-10-6-11-23-52)51(71)62-25-13-17-41(62)49(69)57-36(45(55)65)16-9-12-24-53/h5,7-8,14-15,18-21,32,36-41,44H,4,6,9-13,16-17,22-31,53H2,1-3H3,(H2,54,63)(H2,55,65)(H,56,64)(H,57,69)(H,58,66)(H,59,70)(H,60,67)(H,61,68)/t36-,37+,38-,39-,40+,41-,44-/m0/s1
PubChem CID73357300
ChEMBLCHEMBL3037878
IUPHARN/A
BindingDB50016761
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
39047Vasopressin V2 receptorP32307AVPR2Sus scrofa (Pig)370
39048Vasopressin V2 receptorQ00788Avpr2Rattus norvegicus (Rat)371

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