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Ligand

NameCHEMBL409054
Molecular formulaC48H72N12O9S2
IUPAC name(10S,13R,16S,19R,22S)-13-(2-aminoethyl)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-19-benzyl-22-[(4-ethoxyphenyl)methyl]-12,15,18,21,24-pentaoxo-16-propan-2-yl-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carboxamide
Molecular weight1025.3
Hydrogen bond acceptor13
Hydrogen bond donor11
XlogP1.0
SynonymsBDBM50020665
13-(2-Amino-ethyl)-19-benzyl-22-(4-ethoxy-benzyl)-16-isopropyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentaaza-spiro[5.19]pentacosane-10-carboxylic acid [1-(carbamoylmethyl-carbamoyl)-4-guanidino-butyl]-amide
Inchi KeyWIHVTVOKKNAFRR-XPQKNLRZSA-N
Inchi IDInChI=1S/C48H72N12O9S2/c1-4-69-32-17-15-31(16-18-32)25-35-43(65)58-36(24-30-12-7-5-8-13-30)44(66)60-40(29(2)3)46(68)57-34(19-22-49)42(64)59-37(28-70-71-48(26-39(62)55-35)20-9-6-10-21-48)45(67)56-33(14-11-23-53-47(51)52)41(63)54-27-38(50)61/h5,7-8,12-13,15-18,29,33-37,40H,4,6,9-11,14,19-28,49H2,1-3H3,(H2,50,61)(H,54,63)(H,55,62)(H,56,67)(H,57,68)(H,58,65)(H,59,64)(H,60,66)(H4,51,52,53)/t33-,34+,35-,36+,37+,40-/m0/s1
PubChem CID44386593
ChEMBLCHEMBL409054
IUPHARN/A
BindingDB50020665
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
374093Vasopressin V2 receptorP32307AVPR2Sus scrofa (Pig)370

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