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Ligand

NameCHEMBL387542
Molecular formulaC51H68N6O19
IUPAC name(2S,5S,8R,12R)-5,8-dibenzyl-12-[[(2S,3S,4S,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
Molecular weight1069.13
Hydrogen bond acceptor20
Hydrogen bond donor17
XlogP-3.3
SynonymsN/A
Inchi KeyHLQKCKCFGSNOTB-QOGIZEENSA-N
Inchi IDInChI=1S/C51H68N6O19/c58-22-35(62)45(75-51-44(69)42(67)46(37(24-60)74-51)76-50-43(68)41(66)40(65)36(23-59)73-50)39(64)34(61)21-53-31-18-38(63)56-33(17-27-19-52-30-14-8-7-13-29(27)30)49(72)57-32(16-26-11-5-2-6-12-26)48(71)55-28(20-54-47(31)70)15-25-9-3-1-4-10-25/h1-14,19,28,31-37,39-46,50-53,58-62,64-69H,15-18,20-24H2,(H,54,70)(H,55,71)(H,56,63)(H,57,72)/t28-,31-,32+,33+,34+,35-,36+,37-,39+,40+,41-,42-,43+,44-,45+,46-,50+,51-/m1/s1
PubChem CID44421494
ChEMBLCHEMBL387542
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
118135Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
118136Substance-K receptorP21452TACR2Homo sapiens (Human)398

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