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Name | CHEMBL3581286 |
---|---|
Molecular formula | C40H60N12O7 |
IUPAC name | 2-[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 weight | 820.997 |
Hydrogen bond acceptor | 9 |
Hydrogen bond donor | 10 |
XlogP | 0.5 |
Synonyms | BDBM50092260 Cyclo(L-Ile-D-Arg-L-Arg-L-betaNal-D-Pro-L-Thr-) |
Inchi Key | AKPJDWAFHQHIMW-UCGKLZBTSA-N |
Inchi ID | InChI=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 CID | 53355383 |
ChEMBL | CHEMBL3581286 |
IUPHAR | N/A |
BindingDB | 50092260 |
DrugBank | N/A |
Structure | ![]() |
Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
463830 | Atypical chemokine receptor 3 | P25106 | ACKR3 | Homo sapiens (Human) | 362 |
zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417