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PubMed code 22366657

Compile data set for download or QSAR
Found 39 hits of Enzyme Inhibition Constant Data   
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
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379670
PNG
(CHEMBL2013195)
Show SMILES Oc1ccc2nc([nH]c2c1CN1CCCCC1)-c1ccccc1
Show InChI InChI=1S/C19H21N3O/c23-17-10-9-16-18(15(17)13-22-11-5-2-6-12-22)21-19(20-16)14-7-3-1-4-8-14/h1,3-4,7-10,23H,2,5-6,11-13H2,(H,20,21)
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n/an/a 7.94n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379671
PNG
(CHEMBL2013197)
Show SMILES Oc1ccc2nc([nH]c2c1CN1CCCC1)-c1ccccc1
Show InChI InChI=1S/C18H19N3O/c22-16-9-8-15-17(14(16)12-21-10-4-5-11-21)20-18(19-15)13-6-2-1-3-7-13/h1-3,6-9,22H,4-5,10-12H2,(H,19,20)
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n/an/a 7.94n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379688
PNG
(CHEMBL2013196)
Show SMILES Oc1ccc2nc([nH]c2c1CN1CCCCCC1)-c1ccccc1
Show InChI InChI=1S/C20H23N3O/c24-18-11-10-17-19(16(18)14-23-12-6-1-2-7-13-23)22-20(21-17)15-8-4-3-5-9-15/h3-5,8-11,24H,1-2,6-7,12-14H2,(H,21,22)
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n/an/a 7.94n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379676
PNG
(CHEMBL2013204)
Show SMILES Oc1ccc2nc([nH]c2c1CN1CCCC1)-c1cccc(F)c1F
Show InChI InChI=1S/C18H17F2N3O/c19-13-5-3-4-11(16(13)20)18-21-14-6-7-15(24)12(17(14)22-18)10-23-8-1-2-9-23/h3-7,24H,1-2,8-10H2,(H,21,22)
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n/an/a 12.6n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379672
PNG
(CHEMBL2013198)
Show SMILES Oc1ccc2nc([nH]c2c1CNC1CCCC1)-c1ccccc1
Show InChI InChI=1S/C19H21N3O/c23-17-11-10-16-18(15(17)12-20-14-8-4-5-9-14)22-19(21-16)13-6-2-1-3-7-13/h1-3,6-7,10-11,14,20,23H,4-5,8-9,12H2,(H,21,22)
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n/an/a 31.6n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379668
PNG
(CHEMBL2013200)
Show SMILES Oc1ccc2nc([nH]c2c1CN1CCOCC1)-c1ccccc1
Show InChI InChI=1S/C18H19N3O2/c22-16-7-6-15-17(14(16)12-21-8-10-23-11-9-21)20-18(19-15)13-4-2-1-3-5-13/h1-7,22H,8-12H2,(H,19,20)
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n/an/a 39.8n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379679
PNG
(CHEMBL2013207)
Show SMILES Cc1ccc(cc1)-c1nc2ccc(O)c(CNC3CC3)c2[nH]1
Show InChI InChI=1S/C18H19N3O/c1-11-2-4-12(5-3-11)18-20-15-8-9-16(22)14(17(15)21-18)10-19-13-6-7-13/h2-5,8-9,13,19,22H,6-7,10H2,1H3,(H,20,21)
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n/an/a 39.8n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379673
PNG
(CHEMBL2013199)
Show SMILES CCCNCc1c(O)ccc2nc([nH]c12)-c1ccccc1
Show InChI InChI=1S/C17H19N3O/c1-2-10-18-11-13-15(21)9-8-14-16(13)20-17(19-14)12-6-4-3-5-7-12/h3-9,18,21H,2,10-11H2,1H3,(H,19,20)
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n/an/a 39.8n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379684
PNG
(CHEMBL2010883)
Show SMILES Fc1ccc2nc([nH]c2c1CN1CCCC1)-c1ccccc1
Show InChI InChI=1S/C18H18FN3/c19-15-8-9-16-17(14(15)12-22-10-4-5-11-22)21-18(20-16)13-6-2-1-3-7-13/h1-3,6-9H,4-5,10-12H2,(H,20,21)
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n/an/a 79.4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379691
PNG
(CHEMBL2010884)
Show SMILES Fc1ccc2nc([nH]c2c1CN1CCCCC1)-c1ccccc1
Show InChI InChI=1S/C19H20FN3/c20-16-9-10-17-18(15(16)13-23-11-5-2-6-12-23)22-19(21-17)14-7-3-1-4-8-14/h1,3-4,7-10H,2,5-6,11-13H2,(H,21,22)
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n/an/a 79.4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379674
PNG
(CHEMBL2013201)
Show SMILES Oc1ccc2nc([nH]c2c1CN1CCC(CC1)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C25H25N3O/c29-23-12-11-22-24(27-25(26-22)20-9-5-2-6-10-20)21(23)17-28-15-13-19(14-16-28)18-7-3-1-4-8-18/h1-12,19,29H,13-17H2,(H,26,27)
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n/an/a 79.4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379685
PNG
(CHEMBL2010885)
Show SMILES Fc1ccc2nc([nH]c2c1CN1CCCCCC1)-c1ccccc1
Show InChI InChI=1S/C20H22FN3/c21-17-10-11-18-19(16(17)14-24-12-6-1-2-7-13-24)23-20(22-18)15-8-4-3-5-9-15/h3-5,8-11H,1-2,6-7,12-14H2,(H,22,23)
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379689
PNG
(CHEMBL2013202)
Show SMILES CN(C)Cc1c(O)ccc2nc([nH]c12)-c1ccccc1
Show InChI InChI=1S/C16H17N3O/c1-19(2)10-12-14(20)9-8-13-15(12)18-16(17-13)11-6-4-3-5-7-11/h3-9,20H,10H2,1-2H3,(H,17,18)
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n/an/a 251n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379681
PNG
(CHEMBL2010880)
Show SMILES C(N1CCCCC1)c1cccc2nc([nH]c12)-c1ccccc1
Show InChI InChI=1S/C19H21N3/c1-3-8-15(9-4-1)19-20-17-11-7-10-16(18(17)21-19)14-22-12-5-2-6-13-22/h1,3-4,7-11H,2,5-6,12-14H2,(H,20,21)
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n/an/a 398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379675
PNG
(CHEMBL2013203)
Show SMILES CN1CCN(Cc2c(O)ccc3nc([nH]c23)-c2ccccc2)CC1
Show InChI InChI=1S/C19H22N4O/c1-22-9-11-23(12-10-22)13-15-17(24)8-7-16-18(15)21-19(20-16)14-5-3-2-4-6-14/h2-8,24H,9-13H2,1H3,(H,20,21)
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n/an/a 398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379677
PNG
(CHEMBL2013205)
Show SMILES Oc1ccc2nc([nH]c2c1CNCc1cccs1)-c1cccc(F)c1F
Show InChI InChI=1S/C19H15F2N3OS/c20-14-5-1-4-12(17(14)21)19-23-15-6-7-16(25)13(18(15)24-19)10-22-9-11-3-2-8-26-11/h1-8,22,25H,9-10H2,(H,23,24)
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n/an/a 631n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379686
PNG
(CHEMBL2010886)
Show SMILES CC(C)NCc1c(F)ccc2nc([nH]c12)-c1ccccc1
Show InChI InChI=1S/C17H18FN3/c1-11(2)19-10-13-14(18)8-9-15-16(13)21-17(20-15)12-6-4-3-5-7-12/h3-9,11,19H,10H2,1-2H3,(H,20,21)
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n/an/a 794n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379678
PNG
(CHEMBL2013206)
Show SMILES Oc1ccc2nc([nH]c2c1CNCc1ccco1)-c1cccc(F)c1F
Show InChI InChI=1S/C19H15F2N3O2/c20-14-5-1-4-12(17(14)21)19-23-15-6-7-16(25)13(18(15)24-19)10-22-9-11-3-2-8-26-11/h1-8,22,25H,9-10H2,(H,23,24)
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n/an/a 794n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379687
PNG
(CHEMBL2010887)
Show SMILES CCC1CCCCN1Cc1c(F)ccc2nc([nH]c12)-c1ccccc1
Show InChI InChI=1S/C21H24FN3/c1-2-16-10-6-7-13-25(16)14-17-18(22)11-12-19-20(17)24-21(23-19)15-8-4-3-5-9-15/h3-5,8-9,11-12,16H,2,6-7,10,13-14H2,1H3,(H,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379690
PNG
(CHEMBL2010879)
Show SMILES Oc1ccc2nc(Cc3ccccc3)[nH]c2c1CN1CCCC1
Show InChI InChI=1S/C19H21N3O/c23-17-9-8-16-19(15(17)13-22-10-4-5-11-22)21-18(20-16)12-14-6-2-1-3-7-14/h1-3,6-9,23H,4-5,10-13H2,(H,20,21)
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n/an/a 1.58E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379669
PNG
(CHEMBL2010888)
Show SMILES Fc1ccc2nc([nH]c2c1CN1CCOCC1)-c1ccccc1
Show InChI InChI=1S/C18H18FN3O/c19-15-6-7-16-17(14(15)12-22-8-10-23-11-9-22)21-18(20-16)13-4-2-1-3-5-13/h1-7H,8-12H2,(H,20,21)
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n/an/a 2.51E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50379670
PNG
(CHEMBL2013195)
Show SMILES Oc1ccc2nc([nH]c2c1CN1CCCCC1)-c1ccccc1
Show InChI InChI=1S/C19H21N3O/c23-17-10-9-16-18(15(17)13-22-11-5-2-6-12-22)21-19(20-16)14-7-3-1-4-8-14/h1,3-4,7-10,23H,2,5-6,11-13H2,(H,20,21)
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n/an/a 3.00E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50379681
PNG
(CHEMBL2010880)
Show SMILES C(N1CCCCC1)c1cccc2nc([nH]c12)-c1ccccc1
Show InChI InChI=1S/C19H21N3/c1-3-8-15(9-4-1)19-20-17-11-7-10-16(18(17)21-19)14-22-12-5-2-6-13-22/h1,3-4,7-11H,2,5-6,12-14H2,(H,20,21)
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n/an/a 5.00E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50379684
PNG
(CHEMBL2010883)
Show SMILES Fc1ccc2nc([nH]c2c1CN1CCCC1)-c1ccccc1
Show InChI InChI=1S/C18H18FN3/c19-15-8-9-16-17(14(15)12-22-10-4-5-11-22)21-18(20-16)13-6-2-1-3-7-13/h1-3,6-9H,4-5,10-12H2,(H,20,21)
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n/an/a 5.00E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50379670
PNG
(CHEMBL2013195)
Show SMILES Oc1ccc2nc([nH]c2c1CN1CCCCC1)-c1ccccc1
Show InChI InChI=1S/C19H21N3O/c23-17-10-9-16-18(15(17)13-22-11-5-2-6-12-22)21-19(20-16)14-7-3-1-4-8-14/h1,3-4,7-10,23H,2,5-6,11-13H2,(H,20,21)
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n/an/a 6.00E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50379681
PNG
(CHEMBL2010880)
Show SMILES C(N1CCCCC1)c1cccc2nc([nH]c12)-c1ccccc1
Show InChI InChI=1S/C19H21N3/c1-3-8-15(9-4-1)19-20-17-11-7-10-16(18(17)21-19)14-22-12-5-2-6-13-22/h1,3-4,7-11H,2,5-6,12-14H2,(H,20,21)
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n/an/a 7.00E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379682
PNG
(CHEMBL2010881)
Show SMILES Cc1cccc2[nH]c(nc12)-c1ccccc1
Show InChI InChI=1S/C14H12N2/c1-10-6-5-9-12-13(10)16-14(15-12)11-7-3-2-4-8-11/h2-9H,1H3,(H,15,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379683
PNG
(CHEMBL2010882)
Show SMILES O=C(N1CCCCC1)c1cccc2nc([nH]c12)-c1ccccc1
Show InChI InChI=1S/C19H19N3O/c23-19(22-12-5-2-6-13-22)15-10-7-11-16-17(15)21-18(20-16)14-8-3-1-4-9-14/h1,3-4,7-11H,2,5-6,12-13H2,(H,20,21)
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Glutamate [NMDA] receptor


(Homo sapiens)
BDBM50379680
PNG
(CHEMBL1619808)
Show SMILES Oc1ccc2nc[nH]c2c1CN1CCCCC1
Show InChI InChI=1S/C13H17N3O/c17-12-5-4-11-13(15-9-14-11)10(12)8-16-6-2-1-3-7-16/h4-5,9,17H,1-3,6-8H2,(H,14,15)
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of [3H]-Ro256981 from human NR2B receptor


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50379684
PNG
(CHEMBL2010883)
Show SMILES Fc1ccc2nc([nH]c2c1CN1CCCC1)-c1ccccc1
Show InChI InChI=1S/C18H18FN3/c19-15-8-9-16-17(14(15)12-22-10-4-5-11-22)21-18(20-16)13-6-2-1-3-7-13/h1-3,6-9H,4-5,10-12H2,(H,20,21)
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n/an/a 1.60E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50379684
PNG
(CHEMBL2010883)
Show SMILES Fc1ccc2nc([nH]c2c1CN1CCCC1)-c1ccccc1
Show InChI InChI=1S/C18H18FN3/c19-15-8-9-16-17(14(15)12-22-10-4-5-11-22)21-18(20-16)13-6-2-1-3-7-13/h1-3,6-9H,4-5,10-12H2,(H,20,21)
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n/an/a>3.00E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50379684
PNG
(CHEMBL2010883)
Show SMILES Fc1ccc2nc([nH]c2c1CN1CCCC1)-c1ccccc1
Show InChI InChI=1S/C18H18FN3/c19-15-8-9-16-17(14(15)12-22-10-4-5-11-22)21-18(20-16)13-6-2-1-3-7-13/h1-3,6-9H,4-5,10-12H2,(H,20,21)
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n/an/a>3.00E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50379670
PNG
(CHEMBL2013195)
Show SMILES Oc1ccc2nc([nH]c2c1CN1CCCCC1)-c1ccccc1
Show InChI InChI=1S/C19H21N3O/c23-17-10-9-16-18(15(17)13-22-11-5-2-6-12-22)21-19(20-16)14-7-3-1-4-8-14/h1,3-4,7-10,23H,2,5-6,11-13H2,(H,20,21)
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n/an/a>3.00E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50379670
PNG
(CHEMBL2013195)
Show SMILES Oc1ccc2nc([nH]c2c1CN1CCCCC1)-c1ccccc1
Show InChI InChI=1S/C19H21N3O/c23-17-10-9-16-18(15(17)13-22-11-5-2-6-12-22)21-19(20-16)14-7-3-1-4-8-14/h1,3-4,7-10,23H,2,5-6,11-13H2,(H,20,21)
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n/an/a>3.00E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50379670
PNG
(CHEMBL2013195)
Show SMILES Oc1ccc2nc([nH]c2c1CN1CCCCC1)-c1ccccc1
Show InChI InChI=1S/C19H21N3O/c23-17-10-9-16-18(15(17)13-22-11-5-2-6-12-22)21-19(20-16)14-7-3-1-4-8-14/h1,3-4,7-10,23H,2,5-6,11-13H2,(H,20,21)
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n/an/a>3.00E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50379684
PNG
(CHEMBL2010883)
Show SMILES Fc1ccc2nc([nH]c2c1CN1CCCC1)-c1ccccc1
Show InChI InChI=1S/C18H18FN3/c19-15-8-9-16-17(14(15)12-22-10-4-5-11-22)21-18(20-16)13-6-2-1-3-7-13/h1-3,6-9H,4-5,10-12H2,(H,20,21)
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n/an/a>3.00E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50379681
PNG
(CHEMBL2010880)
Show SMILES C(N1CCCCC1)c1cccc2nc([nH]c12)-c1ccccc1
Show InChI InChI=1S/C19H21N3/c1-3-8-15(9-4-1)19-20-17-11-7-10-16(18(17)21-19)14-22-12-5-2-6-13-22/h1,3-4,7-11H,2,5-6,12-14H2,(H,20,21)
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n/an/a>5.00E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50379681
PNG
(CHEMBL2010880)
Show SMILES C(N1CCCCC1)c1cccc2nc([nH]c12)-c1ccccc1
Show InChI InChI=1S/C19H21N3/c1-3-8-15(9-4-1)19-20-17-11-7-10-16(18(17)21-19)14-22-12-5-2-6-13-22/h1,3-4,7-11H,2,5-6,12-14H2,(H,20,21)
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n/an/a>5.00E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50379681
PNG
(CHEMBL2010880)
Show SMILES C(N1CCCCC1)c1cccc2nc([nH]c12)-c1ccccc1
Show InChI InChI=1S/C19H21N3/c1-3-8-15(9-4-1)19-20-17-11-7-10-16(18(17)21-19)14-22-12-5-2-6-13-22/h1,3-4,7-11H,2,5-6,12-14H2,(H,20,21)
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n/an/a>5.00E+4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 2620-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.108
BindingDB Entry DOI: 10.7270/Q2KD1ZX3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%