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Ligand

NameCHEMBL3581271
Molecular formulaC39H51N11O6
IUPAC name2-[3-[(3S,6S,9R,12R,15S)-6-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-9-yl]propyl]guanidine
Molecular weight769.908
Hydrogen bond acceptor8
Hydrogen bond donor9
XlogP0.7
SynonymsBDBM50092211
Cyclo(D-Tyr-D-Arg-L-Arg-L-betaNal-L-Pro-)
Inchi KeyAVNDVFCGYOONJV-OXFURMMHSA-N
Inchi IDInChI=1S/C39H51N11O6/c40-38(41)44-17-3-8-28-33(52)46-29(9-4-18-45-39(42)43)34(53)49-31(22-24-11-14-25-6-1-2-7-26(25)20-24)37(56)50-19-5-10-32(50)36(55)48-30(35(54)47-28)21-23-12-15-27(51)16-13-23/h1-2,6-7,11-16,20,28-32,51H,3-5,8-10,17-19,21-22H2,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H4,40,41,44)(H4,42,43,45)/t28-,29+,30-,31+,32+/m1/s1
PubChem CID16102650
ChEMBLCHEMBL3581271
IUPHARN/A
BindingDB50092211
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
464770Atypical chemokine receptor 3P25106ACKR3Homo sapiens (Human)362
464769C-X-C chemokine receptor type 4P61073CXCR4Homo sapiens (Human)352

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