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Name | C-X-C chemokine receptor type 4 |
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Species | Homo sapiens (Human) |
Gene | CXCR4 |
Synonym | LESTR LESTR {ECO:0000303|PubMed:8276799} Stromal cell-derived factor 1 receptor LCR1 LAP-3 [ Show all ] |
Disease | N/A |
Length | 352 |
Amino acid sequence | MEGISIYTSDNYTEEMGSGDYDSMKEPCFREENANFNKIFLPTIYSIIFLTGIVGNGLVILVMGYQKKLRSMTDKYRLHLSVADLLFVITLPFWAVDAVANWYFGNFLCKAVHVIYTVNLYSSVLILAFISLDRYLAIVHATNSQRPRKLLAEKVVYVGVWIPALLLTIPDFIFANVSEADDRYICDRFYPNDLWVVVFQFQHIMVGLILPGIVILSCYCIIISKLSHSKGHQKRKALKTTVILILAFFACWLPYYIGISIDSFILLEIIKQGCEFENTVHKWISITEALAFFHCCLNPILYAFLGAKFKTSAQHALTSVSRGSSLKILSKGKRGGHSSVSTESESSSFHSS |
UniProt | P61073 |
Protein Data Bank | 3oe9, 3oe8, 3oe6, 3odu |
GPCR-HGmod model | P61073 |
3D structure model | This structure is from PDB ID 3oe9. |
BioLiP | BL0187218, BL0187262,BL0187263, BL0187259,BL0187260,BL0187261, BL0187197,BL0187198 |
Therapeutic Target Database | N/A |
ChEMBL | CHEMBL2107 |
IUPHAR | 71 |
DrugBank | BE0000919 |
Name | CHEMBL3947926 |
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Molecular formula | C31H38N6O2S |
IUPAC name | 2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone |
Molecular weight | 558.745 |
Hydrogen bond acceptor | 7 |
Hydrogen bond donor | 1 |
XlogP | 1.6 |
Synonyms | US9314468, Table 7, Compound 109 BDBM221822 SCHEMBL13510505 |
Inchi Key | BOAIQEIFVSEBKI-NDEPHWFRSA-N |
Inchi ID | InChI=1S/C31H38N6O2S/c32-13-3-4-16-36(28-11-5-7-23-8-6-14-34-30(23)28)21-26-31-25(12-15-33-26)24-9-1-2-10-27(24)37(31)22-29(38)35-17-19-40(39)20-18-35/h1-2,6,8-10,12,14-15,28H,3-5,7,11,13,16-22,32H2/t28-/m0/s1 |
PubChem CID | 59176434 |
ChEMBL | CHEMBL3947926 |
IUPHAR | N/A |
BindingDB | 221822 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand is heavier than 500 daltons. |
Parameter | Value | Reference | Database source |
---|---|---|---|
IC50 | 61.0 nM | , None | BindingDB,ChEMBL |
zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218