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Ligand

NameCHEMBL161242
Molecular formulaC42H51N7O7
IUPAC name(2S,5R,8R)-5,8-dibenzyl-12-[4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
Molecular weight765.912
Hydrogen bond acceptor8
Hydrogen bond donor6
XlogP2.0
SynonymsBDBM50404021
Inchi KeyCYHLISRFWYDECV-BOIDKCOLSA-N
Inchi IDInChI=1S/C42H51N7O7/c50-20-22-56-21-19-48-15-17-49(18-16-48)42(55)34-26-38(51)46-37(25-31-27-43-35-14-8-7-13-33(31)35)41(54)47-36(24-30-11-5-2-6-12-30)40(53)45-32(28-44-39(34)52)23-29-9-3-1-4-10-29/h1-14,27,32,34,36-37,43,50H,15-26,28H2,(H,44,52)(H,45,53)(H,46,51)(H,47,54)/t32-,34?,36-,37+/m1/s1
PubChem CID44374427
ChEMBLCHEMBL161242
IUPHARN/A
BindingDB50404021
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
53511Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
53512Substance-K receptorP21452TACR2Homo sapiens (Human)398

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