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Compile Data Set for Download or QSAR

Found 29 hits with Last Name = 'gudmundsson' and Initial = 'k'   
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))
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 0.340n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CXCR4-mediated chemotaxis in SDF1-stimulated human U937 cells treated 15 mins before SDF1 challenge measured after 2 hrs by luminescenc...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 0.560n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 0.870n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated 30 mins before agonist challenge...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 1.07n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated before agonist challenge measure...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 1.71n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay in presence of 45 mg/ml human ...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 1.97n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay in presence of alpha-acid glyc...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 1.99n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay in presence of 1 mg/ml alpha-a...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Mus musculus)
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at mouse CXCR4 expressed in human U2OS cells assessed as inhibition of SDF1-induced increase in intracellular calcium level by FL...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 2.41n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced increase in intracellular calcium level treated 1...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 3.36n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated before agonist challenge measure...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50316633
PNG
((S)-N-((4-(3-(dimethylamino)propyl)isoquinolin-3-y...)
Show SMILES CN(C)CCCc1c(CN(C)[C@H]2CCCc3cccnc23)ncc2ccccc12 |r|
Show InChI InChI=1S/C25H32N4/c1-28(2)16-8-13-22-21-12-5-4-9-20(21)17-27-23(22)18-29(3)24-14-6-10-19-11-7-15-26-25(19)24/h4-5,7,9,11-12,15,17,24H,6,8,10,13-14,16,18H2,1-3H3/t24-/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR4 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 3026-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.118
BindingDB Entry DOI: 10.7270/Q2J67H2D
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Rattus norvegicus (Rat))
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at rat CXCR4 expressed in human U2OS cells assessed as inhibition of SDF1-induced increase in intracellular calcium level by FLIP...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50314758
PNG
((S)-N-((1-(((S)-1-isopropylpiperidin-3-yl)methyl)-...)
Show SMILES CC(C)N1CCC[C@H](Cn2c(CN(C)[C@H]3CCCc4cccnc34)nc3ccccc23)C1 |r|
Show InChI InChI=1S/C27H37N5/c1-20(2)31-16-8-9-21(17-31)18-32-24-13-5-4-12-23(24)29-26(32)19-30(3)25-14-6-10-22-11-7-15-28-27(22)25/h4-5,7,11-13,15,20-21,25H,6,8-10,14,16-19H2,1-3H3/t21-,25-/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CXCR4


Bioorg Med Chem Lett 20: 2125-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.053
BindingDB Entry DOI: 10.7270/Q2ZW1M20
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in human U2OS cells assessed as inhibition of SDF1-induced increase in intracellular calcium level by FL...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Macaca mulatta)
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 7.80n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at monkey CXCR4 expressed in human U2OS cells assessed as inhibition of SDF1-induced increase in intracellular calcium level by F...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50316634
PNG
((S)-2-(dimethylamino)-N-((3-((methyl(5,6,7,8-tetra...)
Show SMILES CN(C)CC(=O)NCc1c(CN(C)[C@H]2CCCc3cccnc23)ncc2ccccc12 |r|
Show InChI InChI=1S/C25H31N5O/c1-29(2)17-24(31)28-15-21-20-11-5-4-8-19(20)14-27-22(21)16-30(3)23-12-6-9-18-10-7-13-26-25(18)23/h4-5,7-8,10-11,13-14,23H,6,9,12,15-17H2,1-3H3,(H,28,31)/t23-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR4 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 3026-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.118
BindingDB Entry DOI: 10.7270/Q2J67H2D
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 26.6n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1-induced response treated 30 mins before agonist challenge...


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50315287
PNG
((R)-N1-((1H-benzo[d]imidazol-2-yl)methyl)-N1-(5,6,...)
Show SMILES NCCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m1/s1
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n/an/a 36n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR4 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 3026-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.118
BindingDB Entry DOI: 10.7270/Q2J67H2D
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50314756
PNG
(CHEMBL577268 | N-((1-(3-aminopropyl)-1H-benzo[d]im...)
Show SMILES CN(Cc1nc2ccccc2n1CCCN)C1CCCc2cccnc12
Show InChI InChI=1S/C21H27N5/c1-25(19-11-4-7-16-8-5-13-23-21(16)19)15-20-24-17-9-2-3-10-18(17)26(20)14-6-12-22/h2-3,5,8-10,13,19H,4,6-7,11-12,14-15,22H2,1H3
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n/an/a 47n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CXCR4


Bioorg Med Chem Lett 20: 2125-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.053
BindingDB Entry DOI: 10.7270/Q2ZW1M20
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50314757
PNG
(CHEMBL1091591 | N-methyl-N-((1-(1-methylpiperidin-...)
Show SMILES CN(Cc1nc2ccccc2n1C1CCN(C)CC1)C1CCCc2cccnc12
Show InChI InChI=1S/C24H31N5/c1-27-15-12-19(13-16-27)29-21-10-4-3-9-20(21)26-23(29)17-28(2)22-11-5-7-18-8-6-14-25-24(18)22/h3-4,6,8-10,14,19,22H,5,7,11-13,15-17H2,1-2H3
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n/an/a 76n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human CXCR4


Bioorg Med Chem Lett 20: 2125-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.053
BindingDB Entry DOI: 10.7270/Q2ZW1M20
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50269061
PNG
((1R)-6-Bromo-N-[(1R)-1-phenylethyl]-2,3,4,9-tetrah...)
Show SMILES C[C@@H](N[C@@H]1CCCc2c1[nH]c1ccc(Br)cc21)c1ccccc1 |r|
Show InChI InChI=1S/C20H21BrN2/c1-13(14-6-3-2-4-7-14)22-19-9-5-8-16-17-12-15(21)10-11-18(17)23-20(16)19/h2-4,6-7,10-13,19,22-23H,5,8-9H2,1H3/t13-,19-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 19: 4110-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.001
BindingDB Entry DOI: 10.7270/Q27944RX
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50326057
PNG
(([5-(4-Methyl-1-piperazinyl)-2-({methyl[(8S)-5,6,7...)
Show SMILES CN(Cc1nc2cccc(N3CCN(C)CC3)n2c1CO)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
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n/an/a 193n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of ACE


Antimicrob Agents Chemother 54: 817-24 (2010)


Article DOI: 10.1128/AAC.01293-09
BindingDB Entry DOI: 10.7270/Q2F47PBF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50269061
PNG
((1R)-6-Bromo-N-[(1R)-1-phenylethyl]-2,3,4,9-tetrah...)
Show SMILES C[C@@H](N[C@@H]1CCCc2c1[nH]c1ccc(Br)cc21)c1ccccc1 |r|
Show InChI InChI=1S/C20H21BrN2/c1-13(14-6-3-2-4-7-14)22-19-9-5-8-16-17-12-15(21)10-11-18(17)23-20(16)19/h2-4,6-7,10-13,19,22-23H,5,8-9H2,1H3/t13-,19-/m1/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 19: 4110-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.001
BindingDB Entry DOI: 10.7270/Q27944RX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50295256
PNG
((R)-N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-y...)
Show SMILES Fc1ccccc1C(=O)N[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H16ClFN2O/c20-11-8-9-16-14(10-11)12-5-3-7-17(18(12)22-16)23-19(24)13-4-1-2-6-15(13)21/h1-2,4,6,8-10,17,22H,3,5,7H2,(H,23,24)/t17-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 19: 4110-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.001
BindingDB Entry DOI: 10.7270/Q27944RX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50295257
PNG
((R)-N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-y...)
Show SMILES Clc1ccc2[nH]c3[C@@H](CCCc3c2c1)NC(=O)c1ccccn1 |r|
Show InChI InChI=1S/C18H16ClN3O/c19-11-7-8-14-13(10-11)12-4-3-6-15(17(12)21-14)22-18(23)16-5-1-2-9-20-16/h1-2,5,7-10,15,21H,3-4,6H2,(H,22,23)/t15-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 19: 4110-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.001
BindingDB Entry DOI: 10.7270/Q27944RX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50295256
PNG
((R)-N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-y...)
Show SMILES Fc1ccccc1C(=O)N[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21 |r|
Show InChI InChI=1S/C19H16ClFN2O/c20-11-8-9-16-14(10-11)12-5-3-7-17(18(12)22-16)23-19(24)13-4-1-2-6-15(13)21/h1-2,4,6,8-10,17,22H,3,5,7H2,(H,23,24)/t17-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 19: 4110-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.001
BindingDB Entry DOI: 10.7270/Q27944RX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50295257
PNG
((R)-N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-y...)
Show SMILES Clc1ccc2[nH]c3[C@@H](CCCc3c2c1)NC(=O)c1ccccn1 |r|
Show InChI InChI=1S/C18H16ClN3O/c19-11-7-8-14-13(10-11)12-4-3-6-15(17(12)21-14)22-18(23)16-5-1-2-9-20-16/h1-2,5,7-10,15,21H,3-4,6H2,(H,22,23)/t15-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 19: 4110-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.001
BindingDB Entry DOI: 10.7270/Q27944RX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50295255
PNG
(6-bromo-N-phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-...)
Show SMILES Brc1ccc2[nH]c3C(CCCc3c2c1)Nc1ccccc1
Show InChI InChI=1S/C18H17BrN2/c19-12-9-10-16-15(11-12)14-7-4-8-17(18(14)21-16)20-13-5-2-1-3-6-13/h1-3,5-6,9-11,17,20-21H,4,7-8H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 19: 4110-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.001
BindingDB Entry DOI: 10.7270/Q27944RX
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50295255
PNG
(6-bromo-N-phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-...)
Show SMILES Brc1ccc2[nH]c3C(CCCc3c2c1)Nc1ccccc1
Show InChI InChI=1S/C18H17BrN2/c19-12-9-10-16-15(11-12)14-7-4-8-17(18(14)21-16)20-13-5-2-1-3-6-13/h1-3,5-6,9-11,17,20-21H,4,7-8H2
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n/an/a 3.20E+4n/an/an/an/an/an/a



GlaxoSmithKline Research& Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 19: 4110-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.001
BindingDB Entry DOI: 10.7270/Q27944RX
More data for this
Ligand-Target Pair