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Ligand

NameCHEMBL339532
Molecular formulaC46H68N8O8S2
IUPAC name(11S,14R,17S,20R,23R)-14-(2-amino-2-oxoethyl)-N-(5-aminopentyl)-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-carboxamide
Molecular weight925.218
Hydrogen bond acceptor11
Hydrogen bond donor8
XlogP3.7
SynonymsBDBM50016755
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-carboxylic acid (5-amino-pentyl)-amide
Inchi KeyDYIPWIARIZJQCB-XIHRHSJOSA-N
Inchi IDInChI=1S/C46H68N8O8S2/c1-4-62-33-18-16-32(17-19-33)25-34-42(58)51-35(24-31-14-8-5-9-15-31)44(60)54-40(30(2)3)45(61)52-36(26-38(48)55)43(59)53-37(41(57)49-23-13-7-12-22-47)28-63-29-64-46(27-39(56)50-34)20-10-6-11-21-46/h5,8-9,14-19,30,34-37,40H,4,6-7,10-13,20-29,47H2,1-3H3,(H2,48,55)(H,49,57)(H,50,56)(H,51,58)(H,52,61)(H,53,59)(H,54,60)/t34-,35-,36-,37-,40+/m1/s1
PubChem CID44351278
ChEMBLCHEMBL339532
IUPHARN/A
BindingDB50016755
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
72008Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371
72009Vasopressin V2 receptorP32307AVPR2Sus scrofa (Pig)370

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