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Ligand

NameCHEMBL2370641
Molecular formulaC50H73N9O9S2
IUPAC name(2S)-N-(4-aminobutyl)-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 weight1008.31
Hydrogen bond acceptor12
Hydrogen bond donor8
XlogP3.4
SynonymsBDBM50016763
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 (4-amino-butyl)-amide
Inchi KeyBHHACPROAPWYPC-JDVMESIYSA-N
Inchi IDInChI=1S/C50H73N9O9S2/c1-4-68-35-19-17-34(18-20-35)27-36-44(62)55-37(26-33-14-7-5-8-15-33)46(64)58-43(32(2)3)48(66)56-38(28-41(52)60)45(63)57-39(30-69-31-70-50(29-42(61)54-36)21-9-6-10-22-50)49(67)59-25-13-16-40(59)47(65)53-24-12-11-23-51/h5,7-8,14-15,17-20,32,36-40,43H,4,6,9-13,16,21-31,51H2,1-3H3,(H2,52,60)(H,53,65)(H,54,61)(H,55,62)(H,56,66)(H,57,63)(H,58,64)/t36-,37-,38-,39-,40+,43+/m1/s1
PubChem CID73345487
ChEMBLCHEMBL2370641
IUPHARN/A
BindingDB50016763
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
23742Vasopressin V2 receptorP32307AVPR2Sus scrofa (Pig)370
23743Vasopressin V2 receptorQ00788Avpr2Rattus norvegicus (Rat)371
23744Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371

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