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Compile Data Set for Download or QSAR

Found 7 hits of ki data for polymerid = 50004570,50004571,9308   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50270276
PNG
(CHEMBL477121 | N-[1,4,8,11-Tetraazacyclotetradecan...)
Show SMILES C(NCc1ccccn1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C24H38N6/c1-2-13-29-24(5-1)20-28-19-22-6-8-23(9-7-22)21-30-17-4-12-26-15-14-25-10-3-11-27-16-18-30/h1-2,5-9,13,25-28H,3-4,10-12,14-21H2
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PubMed
10n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Antagonist activity at human wild type CXCR4 expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphat...


J Biol Chem 282: 27354-65 (2007)


Article DOI: 10.1074/jbc.M704739200
BindingDB Entry DOI: 10.7270/Q26Q1X1Q
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50042947
PNG
(1-(4-Chloro-phenyl)-3-(4-hydroxy-3-methoxy-phenyl)...)
Show SMILES COc1cc(\C=C\C(=O)c2ccc(Cl)cc2)ccc1O
Show InChI InChI=1S/C16H13ClO3/c1-20-16-10-11(3-9-15(16)19)2-8-14(18)12-4-6-13(17)7-5-12/h2-10,19H,1H3/b8-2+
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Article
PubMed
53n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of EGFP-tagged human CXCR4 expressed in HEK293 cells assessed as inhibition of CXCL12-TR binding incubated for 5 mins prior to CXCL12-TR a...


ACS Med Chem Lett 3: 10-14 (2012)


Article DOI: 10.1021/ml200017d
BindingDB Entry DOI: 10.7270/Q27H1KR7
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50270276
PNG
(CHEMBL477121 | N-[1,4,8,11-Tetraazacyclotetradecan...)
Show SMILES C(NCc1ccccn1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C24H38N6/c1-2-13-29-24(5-1)20-28-19-22-6-8-23(9-7-22)21-30-17-4-12-26-15-14-25-10-3-11-27-16-18-30/h1-2,5-9,13,25-28H,3-4,10-12,14-21H2
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110n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [125I]12G5 antibody from human wild type CXCR4 expressed in COS7 cells


J Biol Chem 282: 27354-65 (2007)


Article DOI: 10.1074/jbc.M704739200
BindingDB Entry DOI: 10.7270/Q26Q1X1Q
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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220n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Antagonist activity at human wild type CXCR4 expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphat...


J Biol Chem 282: 27354-65 (2007)


Article DOI: 10.1074/jbc.M704739200
BindingDB Entry DOI: 10.7270/Q26Q1X1Q
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035696
PNG
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)
Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
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Article
PubMed
890n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Displacement of [125I]12G5 antibody from human wild type CXCR4 expressed in COS7 cells


J Biol Chem 282: 27354-65 (2007)


Article DOI: 10.1074/jbc.M704739200
BindingDB Entry DOI: 10.7270/Q26Q1X1Q
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50270277
PNG
(Benzyl-[4-(1,4,8,11tetraaza-cyclotetradec-1-ylmeth...)
Show SMILES C(NCc1ccc(CN2CCCNCCNCCCNCC2)cc1)c1ccccc1
Show InChI InChI=1S/C25H39N5/c1-2-6-23(7-3-1)20-29-21-24-8-10-25(11-9-24)22-30-18-5-14-27-16-15-26-12-4-13-28-17-19-30/h1-3,6-11,26-29H,4-5,12-22H2
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Article
PubMed
1.70E+3n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Antagonist activity at human wild type CXCR4 expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphat...


J Biol Chem 282: 27354-65 (2007)


Article DOI: 10.1074/jbc.M704739200
BindingDB Entry DOI: 10.7270/Q26Q1X1Q
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50035719
PNG
(1-(4-Methyl-benzyl)-1,4,8,11tetraaza-cyclotetradec...)
Show SMILES Cc1ccc(CN2CCCNCCNCCCNCC2)cc1
Show InChI InChI=1S/C18H32N4/c1-17-4-6-18(7-5-17)16-22-14-3-10-20-12-11-19-8-2-9-21-13-15-22/h4-7,19-21H,2-3,8-16H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
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Article
PubMed
2.00E+4n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Antagonist activity at human wild type CXCR4 expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphat...


J Biol Chem 282: 27354-65 (2007)


Article DOI: 10.1074/jbc.M704739200
BindingDB Entry DOI: 10.7270/Q26Q1X1Q
More data for this
Ligand-Target Pair