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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with Target = 'C-X-C chemokine receptor type 4' and Ligand = 'BDBM50443541'   
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))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene ...


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1...


ACS Med Chem Lett 9: 446-451 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00030
BindingDB Entry DOI: 10.7270/Q2Z89FZD
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins f...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00449
BindingDB Entry DOI: 10.7270/Q23N277W
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed b...


J Med Chem 61: 7168-7188 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF...


J Med Chem 61: 946-979 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1...


ACS Med Chem Lett 9: 17-22 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00381
BindingDB Entry DOI: 10.7270/Q2NG4T6G
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin) assessed as inhibition of SDF-1-induced beta-arrestin recruitment incubated for 30 mins prior to SDF-1 ...


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of SDF-1alpha/forskolin-induced cAMP production


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human PBMC assessed as inhibition of HIV-1 3B infection


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 66n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 W94A mutant expressed in HEK293 cells assessed as inh...


ACS Med Chem Lett 10: 67-73 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00441
BindingDB Entry DOI: 10.7270/Q2D79FT9
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 91n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 expressed in HEK293 cells assessed as inhibition of S...


ACS Med Chem Lett 10: 67-73 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00441
BindingDB Entry DOI: 10.7270/Q2D79FT9
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 112n/an/an/an/an/an/a



Emory Institute for Drug Development

Curated by ChEMBL


Assay Description
Displacement of [125I]-SDF-1 from CXCR4 (unknown origin)


Bioorg Med Chem Lett 25: 4950-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.036
BindingDB Entry DOI: 10.7270/Q24Q7WST
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1alpha from CXCR4 in human Chem-1 cells after 90 mins


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 152n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 Y116A mutant expressed in HEK293 cells assessed as in...


ACS Med Chem Lett 10: 67-73 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00441
BindingDB Entry DOI: 10.7270/Q2D79FT9
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 197n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D187A mutant expressed in HEK293 cells assessed as in...


ACS Med Chem Lett 10: 67-73 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00441
BindingDB Entry DOI: 10.7270/Q2D79FT9
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 288n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D97A mutant expressed in HEK293 cells assessed as inh...


ACS Med Chem Lett 10: 67-73 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00441
BindingDB Entry DOI: 10.7270/Q2D79FT9
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 414n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D171A mutant expressed in HEK293 cells assessed as in...


ACS Med Chem Lett 10: 67-73 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00441
BindingDB Entry DOI: 10.7270/Q2D79FT9
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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n/an/a 9.71E+3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 E288A mutant expressed in HEK293 cells assessed as in...


ACS Med Chem Lett 10: 67-73 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00441
BindingDB Entry DOI: 10.7270/Q2D79FT9
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Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50443541
PNG
(CHEMBL3091687)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C23H32N4/c24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21/h1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2/t21-,22+/m1/s1
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Article
PubMed
n/an/an/an/a>3.00E+4n/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay


J Med Chem 61: 946-979 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair