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Ligand

NameCHEMBL421071
Molecular formulaC43H58N8O7
IUPAC name3-[(2R,5S,8R,11S,14R)-14-benzyl-5-(cyclohexylmethyl)-11-(1H-indol-3-ylmethyl)-2-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadec-8-yl]propanamide
Molecular weight798.986
Hydrogen bond acceptor7
Hydrogen bond donor8
XlogP4.2
SynonymsBDBM50407245
Inchi KeyMUGHMUFLVVEVAI-HPAHLMDFSA-N
Inchi IDInChI=1S/C43H58N8O7/c1-26(2)21-33-41(56)50-35(23-28-13-7-4-8-14-28)42(57)48-32(17-18-37(44)52)40(55)51-36(24-29-25-46-31-16-10-9-15-30(29)31)43(58)49-34(22-27-11-5-3-6-12-27)39(54)45-20-19-38(53)47-33/h3,5-6,9-12,15-16,25-26,28,32-36,46H,4,7-8,13-14,17-24H2,1-2H3,(H2,44,52)(H,45,54)(H,47,53)(H,48,57)(H,49,58)(H,50,56)(H,51,55)/t32-,33-,34-,35+,36+/m1/s1
PubChem CID44346488
ChEMBLCHEMBL421071
IUPHARN/A
BindingDB50407245
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
214331Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384
214332Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384

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