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Ligand

NameCHEMBL333027
Molecular formulaC48H63N9O8
IUPAC namebenzyl N-[4-[(2R,5S,8R,11S,14R)-8-(3-amino-3-oxopropyl)-14-benzyl-11-(1H-indol-3-ylmethyl)-2-(2-methylpropyl)-6,9,12,15,19-pentaoxo-1,4,7,10,13,16-hexazacyclononadec-5-yl]butyl]carbamate
Molecular weight894.087
Hydrogen bond acceptor9
Hydrogen bond donor9
XlogP3.6
SynonymsBDBM50407249
Inchi KeyMKJJVMPEBJTMJI-VYGDIUANSA-N
Inchi IDInChI=1S/C48H63N9O8/c1-31(2)25-35-29-53-38(19-11-12-23-51-48(64)65-30-33-15-7-4-8-16-33)45(61)55-39(20-21-42(49)58)46(62)57-41(27-34-28-52-37-18-10-9-17-36(34)37)47(63)56-40(26-32-13-5-3-6-14-32)44(60)50-24-22-43(59)54-35/h3-10,13-18,28,31,35,38-41,52-53H,11-12,19-27,29-30H2,1-2H3,(H2,49,58)(H,50,60)(H,51,64)(H,54,59)(H,55,61)(H,56,63)(H,57,62)/t35-,38+,39-,40-,41+/m1/s1
PubChem CID44347084
ChEMBLCHEMBL333027
IUPHARN/A
BindingDB50407249
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
207618Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
207619Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384

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