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Compile Data Set for Download or QSAR

Found 12099 hits with Last Name = 'pritchard' and Initial = 's'   
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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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))
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))
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))
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 receptor ionotropic, NMDA 2B


(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
Glutamate receptor ionotropic, NMDA 2B


(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 receptor ionotropic, NMDA 2B


(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
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 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 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 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))
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 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 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))
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 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 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
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/an/a>1n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(H396P) kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (human))
BDBM50110208
PNG
(4-(4-(benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1...)
Show SMILES NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc2OCOc2c1)-c1ccccn1
Show InChI InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)
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n/an/an/a>1n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for RPS6KA5(Kin.Dom.1 - C-terminal) kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/an/a 19n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for EGFR(L858R) kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 3


(Homo sapiens)
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/an/a>1n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for IRAK3 kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase SIK1


(Homo sapiens)
BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1
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n/an/an/a 16n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for SNF1LK kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM31085
PNG
(1-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluorom...)
Show SMILES CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37)
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n/an/an/a 36n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for KIT(D816V) kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM17055
PNG
((18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-tr...)
Show SMILES CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21
Show InChI InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
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n/an/an/a>1n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for AURKB kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for ABL1(Q252H) kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek5


(Homo sapiens)
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/an/a 81n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for NEK5 kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Homo sapiens (Human))
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/an/a>1n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for PRKG1 kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM25045
PNG
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)
Show SMILES Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
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n/an/an/a 23n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for BRAF(V600E) kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
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