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Ligand

NameCHEMBL269731
Molecular formulaC40H52N8O9S
IUPAC name3-[(2R,5S,11R,14S,17R)-17-benzyl-14-[(4-hydroxyphenyl)methyl]-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,23-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[18.2.1]tricos-21-en-11-yl]propanamide
Molecular weight820.963
Hydrogen bond acceptor10
Hydrogen bond donor8
XlogP1.4
SynonymsBDBM50406732
Inchi KeyOZKMIBSHXHXREB-PYMRPGBCSA-N
Inchi IDInChI=1S/C40H52N8O9S/c1-23(2)19-32-39(56)44-28(16-18-58-3)35(52)42-22-34(51)43-27(13-14-33(41)50)36(53)46-31(21-25-9-11-26(49)12-10-25)38(55)47-30(20-24-7-5-4-6-8-24)37(54)45-29-15-17-48(32)40(29)57/h4-12,15,17,23,27-32,49H,13-14,16,18-22H2,1-3H3,(H2,41,50)(H,42,52)(H,43,51)(H,44,56)(H,45,54)(H,46,53)(H,47,55)/t27-,28+,29?,30-,31+,32-/m1/s1
PubChem CID44264514
ChEMBLN/A
IUPHARN/A
BindingDB50406732
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
254035Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
565209Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390

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