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Ligand

NameCHEMBL2112926
Molecular formulaC37H42N6O7
IUPAC name(2S,5S,8S)-5,8-dibenzyl-N-(1,3-dihydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-12-carboxamide
Molecular weight682.778
Hydrogen bond acceptor7
Hydrogen bond donor8
XlogP2.1
SynonymsBDBM50404022
Inchi KeyKTNKTXWFXSPETO-SCZDZCSISA-N
Inchi IDInChI=1S/C37H42N6O7/c44-21-27(22-45)41-35(48)29-18-33(46)42-32(17-25-19-38-30-14-8-7-13-28(25)30)37(50)43-31(16-24-11-5-2-6-12-24)36(49)40-26(20-39-34(29)47)15-23-9-3-1-4-10-23/h1-14,19,26-27,29,31-32,38,44-45H,15-18,20-22H2,(H,39,47)(H,40,49)(H,41,48)(H,42,46)(H,43,50)/t26-,29?,31-,32-/m0/s1
PubChem CID71449112
ChEMBLCHEMBL2112926
IUPHARN/A
BindingDB50404022
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
177875Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
177876Substance-K receptorP21452TACR2Homo sapiens (Human)398

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