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Ligand

NameCHEMBL331480
Molecular formulaC46H61N9O7
IUPAC name3-[(2R,5S,8R,11S,14R)-5-(3-amino-3-phenylmethoxypropyl)-14-benzyl-11-(1H-indol-3-ylmethyl)-2-(2-methylpropyl)-6,9,12,15,19-pentaoxo-1,4,7,10,13,16-hexazacyclononadec-8-yl]propanamide
Molecular weight852.05
Hydrogen bond acceptor9
Hydrogen bond donor9
XlogP2.6
SynonymsBDBM50407235
Inchi KeyODUGGCPFCFGPGB-VFKLWNSCSA-N
Inchi IDInChI=1S/C46H61N9O7/c1-29(2)23-33-27-51-36(18-20-41(48)62-28-31-13-7-4-8-14-31)44(59)53-37(17-19-40(47)56)45(60)55-39(25-32-26-50-35-16-10-9-15-34(32)35)46(61)54-38(24-30-11-5-3-6-12-30)43(58)49-22-21-42(57)52-33/h3-16,26,29,33,36-39,41,50-51H,17-25,27-28,48H2,1-2H3,(H2,47,56)(H,49,58)(H,52,57)(H,53,59)(H,54,61)(H,55,60)/t33-,36+,37-,38-,39+,41?/m1/s1
PubChem CID44347001
ChEMBLCHEMBL331480
IUPHARN/A
BindingDB50407235
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
238846Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
238847Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384

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