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Ligand

NameCHEMBL121271
Molecular formulaC47H56N8O6
IUPAC name3-[(2R,5S,8R,11S,14R)-14-benzyl-11-(1H-indol-3-ylmethyl)-2-(2-methylpropyl)-5-(naphthalen-2-ylmethyl)-6,9,12,15,19-pentaoxo-1,4,7,10,13,16-hexazacyclononadec-8-yl]propanamide
Molecular weight829.015
Hydrogen bond acceptor7
Hydrogen bond donor8
XlogP4.5
SynonymsBDBM50407244
Inchi KeyFRJFUSURQSFWDX-VPTYZSTFSA-N
Inchi IDInChI=1S/C47H56N8O6/c1-29(2)22-35-28-51-39(25-31-16-17-32-12-6-7-13-33(32)23-31)46(60)53-38(18-19-42(48)56)45(59)55-41(26-34-27-50-37-15-9-8-14-36(34)37)47(61)54-40(24-30-10-4-3-5-11-30)44(58)49-21-20-43(57)52-35/h3-17,23,27,29,35,38-41,50-51H,18-22,24-26,28H2,1-2H3,(H2,48,56)(H,49,58)(H,52,57)(H,53,60)(H,54,61)(H,55,59)/t35-,38-,39+,40-,41+/m1/s1
PubChem CID44346794
ChEMBLCHEMBL121271
IUPHARN/A
BindingDB50407244
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
85463Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
85464Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384

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