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Ligand

NameCHEMBL414195
Molecular formulaC40H52N8O8S
IUPAC name3-[(2R,5S,11R,14S,17R)-14,17-dibenzyl-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 weight804.964
Hydrogen bond acceptor9
Hydrogen bond donor7
XlogP1.8
SynonymsBDBM50406738
Inchi KeyGDXKASJNOWDISW-PYMRPGBCSA-N
Inchi IDInChI=1S/C40H52N8O8S/c1-24(2)20-32-39(55)44-28(17-19-57-3)35(51)42-23-34(50)43-27(14-15-33(41)49)36(52)46-31(22-26-12-8-5-9-13-26)38(54)47-30(21-25-10-6-4-7-11-25)37(53)45-29-16-18-48(32)40(29)56/h4-13,16,18,24,27-32H,14-15,17,19-23H2,1-3H3,(H2,41,49)(H,42,51)(H,43,50)(H,44,55)(H,45,53)(H,46,52)(H,47,54)/t27-,28+,29?,30-,31+,32-/m1/s1
PubChem CID44264472
ChEMBLN/A
IUPHARN/A
BindingDB50406738
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
560220Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390

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