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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 | CHEMBL3091682 |
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Molecular formula | C26H38N4 |
IUPAC name | N-propan-2-yl-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine |
Molecular weight | 406.618 |
Hydrogen bond acceptor | 4 |
Hydrogen bond donor | 2 |
XlogP | 3.8 |
Synonyms | BDBM50443546 N-isopropyl-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine |
Inchi Key | BDYAGFDVEYDCAS-RPBOFIJWSA-N |
Inchi ID | InChI=1S/C26H38N4/c1-20(2)27-14-5-6-16-30(25-13-7-11-21-12-8-15-28-26(21)25)19-24-17-22-9-3-4-10-23(22)18-29-24/h3-4,8-10,12,15,20,24-25,27,29H,5-7,11,13-14,16-19H2,1-2H3/t24-,25+/m1/s1 |
PubChem CID | 72546295 |
ChEMBL | CHEMBL3091682 |
IUPHAR | N/A |
BindingDB | 50443546 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand satisfies Lipinski's rule of five. |
Parameter | Value | Reference | Database source |
---|---|---|---|
IC50 | 7.0 nM | PMID24936240 | ChEMBL |
IC50 | 7.0 nM | PMID24936240 | BindingDB |
IC50 | 40.0 nM | PMID24936240 | BindingDB,ChEMBL |
Ratio IC50 | 2.0 - | PMID24936240 | ChEMBL |
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