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Ligand

NameCHEMBL266884
Molecular formulaC41H52N8O7S
IUPAC name3-[(2S,5R,14S)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide
Molecular weight800.976
Hydrogen bond acceptor8
Hydrogen bond donor6
XlogP2.8
SynonymsBDBM50406739
Inchi KeyBSLJSMNNFQAERZ-UUQHSHPSSA-N
Inchi IDInChI=1S/C41H52N8O7S/c1-24(2)20-34-39(54)45-30(17-19-57-4)37(52)44-29(14-15-35(42)50)36(51)47-32(22-26-23-43-28-13-9-8-12-27(26)28)40(55)48(3)33(21-25-10-6-5-7-11-25)38(53)46-31-16-18-49(34)41(31)56/h5-13,16,18,23-24,29-34,43H,14-15,17,19-22H2,1-4H3,(H2,42,50)(H,44,52)(H,45,54)(H,46,53)(H,47,51)/t29?,30-,31?,32?,33+,34+/m1/s1
PubChem CID44264476
ChEMBLN/A
IUPHARN/A
BindingDB50406739
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
31772Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
558249Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
31771Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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