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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 413.5
BDBM221738
Wt: 413.5
BDBM221744

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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))
BDBM221738
PNG
(US9314468, Table 7, Compound 25)
Show SMILES Cn1c2ccccc2c2ccnc(CN(CCCCN)C3CCCc4cccnc34)c12
Show InChI InChI=1S/C26H31N5/c1-30-23-11-3-2-10-20(23)21-13-16-28-22(26(21)30)18-31(17-5-4-14-27)24-12-6-8-19-9-7-15-29-25(19)24/h2-3,7,9-11,13,15-16,24H,4-6,8,12,14,17-18,27H2,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 10n/an/an/an/an/a37



Altiris Therapeutics, Inc.

US Patent


Assay Description
Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of...


US Patent US9314468 (2016)


BindingDB Entry DOI: 10.7270/Q2DF6Q2P
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM221744
PNG
(US9314468, Table 7, Compound 31)
Show SMILES Cn1c2ccccc2c2ccnc(CN(CCCCN)[C@H]3CCCc4cccnc34)c12 |r|
Show InChI InChI=1S/C26H31N5/c1-30-23-11-3-2-10-20(23)21-13-16-28-22(26(21)30)18-31(17-5-4-14-27)24-12-6-8-19-9-7-15-29-25(19)24/h2-3,7,9-11,13,15-16,24H,4-6,8,12,14,17-18,27H2,1H3/t24-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 22n/an/an/an/an/a37



Altiris Therapeutics, Inc.

US Patent


Assay Description
Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of...


US Patent US9314468 (2016)


BindingDB Entry DOI: 10.7270/Q2DF6Q2P
More data for this
Ligand-Target Pair