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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'C-X-C chemokine receptor type 4' and Ligand = 'BDBM50363970'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50363970
PNG
(CHEMBL1949735)
Show SMILES [#6]-[#7]-1-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6@H]-2-[#7](-[#6])-[#6](=O)-[#6@@H](-[#6]-c3ccc(-[#8])cc3)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c3ccc4ccccc4c3)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-2=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc3ccccc3c2)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#6]-1=O |r|
Show InChI InChI=1S/C77H97N17O15/c1-93-62(72(105)89-56(16-8-36-83-76(78)79)70(103)91-58(42-48-22-28-50-12-3-5-14-52(50)38-48)68(101)85-44-66(99)87-60(74(93)107)40-46-24-30-54(95)31-25-46)18-10-34-81-64(97)20-7-21-65(98)82-35-11-19-63-73(106)90-57(17-9-37-84-77(80)109)71(104)92-59(43-49-23-29-51-13-4-6-15-53(51)39-49)69(102)86-45-67(100)88-61(75(108)94(63)2)41-47-26-32-55(96)33-27-47/h3-6,12-15,22-33,38-39,56-63,95-96H,7-11,16-21,34-37,40-45H2,1-2H3,(H,81,97)(H,82,98)(H,85,101)(H,86,102)(H,87,99)(H,88,100)(H,89,105)(H,90,106)(H,91,103)(H,92,104)(H4,78,79,83)(H3,80,84,109)/t56-,57-,58-,59-,60+,61+,62+,63+/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 19n/an/an/an/an/an/a



Technische Universit£t M£nchen

Curated by ChEMBL


Assay Description
Displacement of [125I]-CPCR4 from CXCR4 receptor in human Jurkat cells after 2 hrs by gamma counting


J Med Chem 54: 7648-62 (2011)


Article DOI: 10.1021/jm2009716
BindingDB Entry DOI: 10.7270/Q23T9HQV
More data for this
Ligand-Target Pair