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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 | CHEMBL3581285 |
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Molecular formula | C30H47N11O6 |
IUPAC name | 2-[3-[(3S,6S,9S,12R,15S)-6-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-3,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-9-yl]propyl]guanidine |
Molecular weight | 657.777 |
Hydrogen bond acceptor | 8 |
Hydrogen bond donor | 8 |
XlogP | -1.9 |
Synonyms | BDBM50092259 |
Inchi Key | BTIQMJBJPSGGIA-CZIXKKEKSA-N |
Inchi ID | InChI=1S/C30H47N11O6/c1-17-27(46)41-15-5-8-23(41)26(45)39-21(16-18-9-11-19(42)12-10-18)24(43)38-20(6-3-13-35-29(31)32)28(47)40(2)22(25(44)37-17)7-4-14-36-30(33)34/h9-12,17,20-23,42H,3-8,13-16H2,1-2H3,(H,37,44)(H,38,43)(H,39,45)(H4,31,32,35)(H4,33,34,36)/t17-,20-,21+,22-,23-/m0/s1 |
PubChem CID | 122178732 |
ChEMBL | CHEMBL3581285 |
IUPHAR | N/A |
BindingDB | 50092259 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons. |
Parameter | Value | Reference | Database source |
---|---|---|---|
IC50 | <30000.0 nM | PMID26042340 | BindingDB,ChEMBL |
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