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Ligand

NameCHEMBL3581286
Molecular formulaC40H60N12O7
IUPAC name2-[3-[(3S,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-15-[(1R)-1-hydroxyethyl]-3-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine
Molecular weight820.997
Hydrogen bond acceptor9
Hydrogen bond donor10
XlogP0.5
SynonymsBDBM50092260
Cyclo(L-Ile-D-Arg-L-Arg-L-betaNal-D-Pro-L-Thr-)
Inchi KeyAKPJDWAFHQHIMW-UCGKLZBTSA-N
Inchi IDInChI=1S/C40H60N12O7/c1-4-22(2)31-36(57)48-28(13-8-18-46-40(43)44)33(54)47-27(12-7-17-45-39(41)42)34(55)49-29(21-24-15-16-25-10-5-6-11-26(25)20-24)38(59)52-19-9-14-30(52)35(56)51-32(23(3)53)37(58)50-31/h5-6,10-11,15-16,20,22-23,27-32,53H,4,7-9,12-14,17-19,21H2,1-3H3,(H,47,54)(H,48,57)(H,49,55)(H,50,58)(H,51,56)(H4,41,42,45)(H4,43,44,46)/t22-,23+,27-,28+,29-,30+,31-,32-/m0/s1
PubChem CID53355383
ChEMBLCHEMBL3581286
IUPHARN/A
BindingDB50092260
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: 1
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GLASS IDNameUniProtGeneSpeciesLength
463830Atypical chemokine receptor 3P25106ACKR3Homo sapiens (Human)362

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