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Ligand

NameCHEMBL333515
Molecular formulaC44H62N8O6
IUPAC name3-[(2R,5S,8R,11S,14R)-14-benzyl-5-(cyclohexylmethyl)-11-(1H-indol-3-ylmethyl)-4-methyl-2-(2-methylpropyl)-6,9,12,15,19-pentaoxo-1,4,7,10,13,16-hexazacyclononadec-8-yl]propanamide
Molecular weight799.03
Hydrogen bond acceptor7
Hydrogen bond donor7
XlogP4.9
SynonymsBDBM50407238
Inchi KeyKVOAGVAUQSOQCX-OKIYNYSVSA-N
Inchi IDInChI=1S/C44H62N8O6/c1-28(2)22-32-27-52(3)38(24-30-14-8-5-9-15-30)44(58)49-35(18-19-39(45)53)42(56)51-37(25-31-26-47-34-17-11-10-16-33(31)34)43(57)50-36(23-29-12-6-4-7-13-29)41(55)46-21-20-40(54)48-32/h4,6-7,10-13,16-17,26,28,30,32,35-38,47H,5,8-9,14-15,18-25,27H2,1-3H3,(H2,45,53)(H,46,55)(H,48,54)(H,49,58)(H,50,57)(H,51,56)/t32-,35-,36-,37+,38+/m1/s1
PubChem CID44346707
ChEMBLCHEMBL333515
IUPHARN/A
BindingDB50407238
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
179304Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
179305Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384

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