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Ligand

NameCHEMBL433614
Molecular formulaC46H69N11O8S2
IUPAC name(10S,13R,16S,19R,22S)-N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-(2-aminoethyl)-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 weight968.247
Hydrogen bond acceptor12
Hydrogen bond donor10
XlogP1.6
SynonymsBDBM50020671
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-carbamoyl-4-guanidino-butyl)-amide
Inchi KeyYOXLQAUWFXIQGK-FKAQGNMISA-N
Inchi IDInChI=1S/C46H69N11O8S2/c1-4-65-31-17-15-30(16-18-31)25-34-41(61)55-35(24-29-12-7-5-8-13-29)42(62)57-38(28(2)3)44(64)54-33(19-22-47)40(60)56-36(43(63)53-32(39(48)59)14-11-23-51-45(49)50)27-66-67-46(26-37(58)52-34)20-9-6-10-21-46/h5,7-8,12-13,15-18,28,32-36,38H,4,6,9-11,14,19-27,47H2,1-3H3,(H2,48,59)(H,52,58)(H,53,63)(H,54,64)(H,55,61)(H,56,60)(H,57,62)(H4,49,50,51)/t32-,33-,34+,35-,36-,38+/m1/s1
PubChem CID44385657
ChEMBLCHEMBL433614
IUPHARN/A
BindingDB50020671
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
415719Vasopressin V2 receptorP32307AVPR2Sus scrofa (Pig)370

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