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Ligand

NameCHEMBL405308
Molecular formulaC54H73N9O9S2
IUPAC nameN-[[4-(aminomethyl)phenyl]methyl]-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 weight1056.35
Hydrogen bond acceptor12
Hydrogen bond donor8
XlogP4.0
Synonyms1-[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 4-aminomethyl-benzylamide
BDBM50016759
Inchi KeyCFAHBUXQQPVJNY-WGIQCNIDSA-N
Inchi IDInChI=1S/C54H73N9O9S2/c1-4-72-39-21-19-36(20-22-39)27-40-48(66)59-41(26-35-12-7-5-8-13-35)50(68)62-47(34(2)3)52(70)60-42(28-45(56)64)49(67)61-43(32-73-33-74-54(29-46(65)58-40)23-9-6-10-24-54)53(71)63-25-11-14-44(63)51(69)57-31-38-17-15-37(30-55)16-18-38/h5,7-8,12-13,15-22,34,40-44,47H,4,6,9-11,14,23-33,55H2,1-3H3,(H2,56,64)(H,57,69)(H,58,65)(H,59,66)(H,60,70)(H,61,67)(H,62,68)/t40-,41-,42-,43-,44?,47+/m1/s1
PubChem CID44351357
ChEMBLCHEMBL405308
IUPHARN/A
BindingDB50016759
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
40472Vasopressin V2 receptorP32307AVPR2Sus scrofa (Pig)370

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