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Compile Data Set for Download or QSAR

Found 86 hits with Last Name = 'balasubramanian' and Initial = 'v'   
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
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50525789
PNG
(CHEMBL4469854)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(OC2CCN(CC2)c2nnc(NC(=O)C3CC3)s2)s1
Show InChI InChI=1S/C21H23N7O3S2/c29-16(12-13-4-2-1-3-5-13)22-18-25-27-21(33-18)31-15-8-10-28(11-9-15)20-26-24-19(32-20)23-17(30)14-6-7-14/h1-5,14-15H,6-12H2,(H,22,25,29)(H,23,24,30)
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n/an/a 10n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50525789
PNG
(CHEMBL4469854)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(OC2CCN(CC2)c2nnc(NC(=O)C3CC3)s2)s1
Show InChI InChI=1S/C21H23N7O3S2/c29-16(12-13-4-2-1-3-5-13)22-18-25-27-21(33-18)31-15-8-10-28(11-9-15)20-26-24-19(32-20)23-17(30)14-6-7-14/h1-5,14-15H,6-12H2,(H,22,25,29)(H,23,24,30)
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University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50525793
PNG
(CHEMBL4436129)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(OC2CCN(CC2)c2nnc(NC(=O)C3CCC3)s2)s1
Show InChI InChI=1S/C22H25N7O3S2/c30-17(13-14-5-2-1-3-6-14)23-19-26-28-22(34-19)32-16-9-11-29(12-10-16)21-27-25-20(33-21)24-18(31)15-7-4-8-15/h1-3,5-6,15-16H,4,7-13H2,(H,23,26,30)(H,24,25,31)
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n/an/a 17n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50525793
PNG
(CHEMBL4436129)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(OC2CCN(CC2)c2nnc(NC(=O)C3CCC3)s2)s1
Show InChI InChI=1S/C22H25N7O3S2/c30-17(13-14-5-2-1-3-6-14)23-19-26-28-22(34-19)32-16-9-11-29(12-10-16)21-27-25-20(33-21)24-18(31)15-7-4-8-15/h1-3,5-6,15-16H,4,7-13H2,(H,23,26,30)(H,24,25,31)
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University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50525797
PNG
(CHEMBL4524344)
Show SMILES CC(C)C(=O)Nc1nnc(s1)N1CCC(CC1)Oc1nnc(NC(=O)Cc2ccccc2)s1
Show InChI InChI=1S/C21H25N7O3S2/c1-13(2)17(30)23-19-24-26-20(32-19)28-10-8-15(9-11-28)31-21-27-25-18(33-21)22-16(29)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,22,25,29)(H,23,24,30)
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University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50525797
PNG
(CHEMBL4524344)
Show SMILES CC(C)C(=O)Nc1nnc(s1)N1CCC(CC1)Oc1nnc(NC(=O)Cc2ccccc2)s1
Show InChI InChI=1S/C21H25N7O3S2/c1-13(2)17(30)23-19-24-26-20(32-19)28-10-8-15(9-11-28)31-21-27-25-18(33-21)22-16(29)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,22,25,29)(H,23,24,30)
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University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50525795
PNG
(CHEMBL4459383)
Show SMILES O=C(CC1CC1)Nc1nnc(s1)N1CCC(CC1)Oc1nnc(NC(=O)Cc2ccccc2)s1
Show InChI InChI=1S/C22H25N7O3S2/c30-17(12-14-4-2-1-3-5-14)24-20-26-28-22(34-20)32-16-8-10-29(11-9-16)21-27-25-19(33-21)23-18(31)13-15-6-7-15/h1-5,15-16H,6-13H2,(H,23,25,31)(H,24,26,30)
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University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50525795
PNG
(CHEMBL4459383)
Show SMILES O=C(CC1CC1)Nc1nnc(s1)N1CCC(CC1)Oc1nnc(NC(=O)Cc2ccccc2)s1
Show InChI InChI=1S/C22H25N7O3S2/c30-17(12-14-4-2-1-3-5-14)24-20-26-28-22(34-20)32-16-8-10-29(11-9-16)21-27-25-19(33-21)23-18(31)13-15-6-7-15/h1-5,15-16H,6-13H2,(H,23,25,31)(H,24,26,30)
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University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50525790
PNG
(CHEMBL4578823)
Show SMILES CC(C)(C)C(=O)Nc1nnc(OC2CCN(CC2)c2nnc(NC(=O)Cc3ccccc3)s2)s1
Show InChI InChI=1S/C22H27N7O3S2/c1-22(2,3)17(31)24-19-26-28-21(34-19)32-15-9-11-29(12-10-15)20-27-25-18(33-20)23-16(30)13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,23,25,30)(H,24,26,31)
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n/an/a 38n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50525790
PNG
(CHEMBL4578823)
Show SMILES CC(C)(C)C(=O)Nc1nnc(OC2CCN(CC2)c2nnc(NC(=O)Cc3ccccc3)s2)s1
Show InChI InChI=1S/C22H27N7O3S2/c1-22(2,3)17(31)24-19-26-28-21(34-19)32-15-9-11-29(12-10-15)20-27-25-18(33-20)23-16(30)13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,23,25,30)(H,24,26,31)
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n/an/a 38n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50525796
PNG
(CHEMBL4454551)
Show SMILES CCC(=O)Nc1nnc(s1)N1CCC(CC1)Oc1nnc(NC(=O)Cc2ccccc2)s1
Show InChI InChI=1S/C20H23N7O3S2/c1-2-15(28)21-17-23-25-19(31-17)27-10-8-14(9-11-27)30-20-26-24-18(32-20)22-16(29)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,21,23,28)(H,22,24,29)
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n/an/a 102n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50525796
PNG
(CHEMBL4454551)
Show SMILES CCC(=O)Nc1nnc(s1)N1CCC(CC1)Oc1nnc(NC(=O)Cc2ccccc2)s1
Show InChI InChI=1S/C20H23N7O3S2/c1-2-15(28)21-17-23-25-19(31-17)27-10-8-14(9-11-27)30-20-26-24-18(32-20)22-16(29)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,21,23,28)(H,22,24,29)
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n/an/a 103n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50149992
PNG
(CHEMBL3769897)
Show SMILES O=C(CC1CC1)Nc1nnc(OC2CCN(CC2)c2nnc(NC(=O)CC3CC3)s2)s1
Show InChI InChI=1S/C23H22BrN5O5S/c1-14(30)28-19(23(32)29-21-11-10-17(24)12-26-21)13-27-22(31)16-8-6-15(7-9-16)18-4-2-3-5-20(18)35(25,33)34/h2-12,19H,13H2,1H3,(H,27,31)(H,28,30)(H2,25,33,34)(H,26,29,32)
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n/an/a 157n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50149992
PNG
(CHEMBL3769897)
Show SMILES O=C(CC1CC1)Nc1nnc(OC2CCN(CC2)c2nnc(NC(=O)CC3CC3)s2)s1
Show InChI InChI=1S/C23H22BrN5O5S/c1-14(30)28-19(23(32)29-21-11-10-17(24)12-26-21)13-27-22(31)16-8-6-15(7-9-16)18-4-2-3-5-20(18)35(25,33)34/h2-12,19H,13H2,1H3,(H,27,31)(H,28,30)(H2,25,33,34)(H,26,29,32)
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University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50525792
PNG
(CHEMBL4588969)
Show SMILES O=C(CC1CC1)Nc1nnc(s1)N1CCC(CC1)Oc1nnc(NC(=O)C2CCC2)s1
Show InChI InChI=1S/C19H25N7O3S2/c27-14(10-11-4-5-11)20-16-22-24-18(30-16)26-8-6-13(7-9-26)29-19-25-23-17(31-19)21-15(28)12-2-1-3-12/h11-13H,1-10H2,(H,20,22,27)(H,21,23,28)
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n/an/a 162n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50525792
PNG
(CHEMBL4588969)
Show SMILES O=C(CC1CC1)Nc1nnc(s1)N1CCC(CC1)Oc1nnc(NC(=O)C2CCC2)s1
Show InChI InChI=1S/C19H25N7O3S2/c27-14(10-11-4-5-11)20-16-22-24-18(30-16)26-8-6-13(7-9-26)29-19-25-23-17(31-19)21-15(28)12-2-1-3-12/h11-13H,1-10H2,(H,20,22,27)(H,21,23,28)
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n/an/a 162n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50525794
PNG
(CHEMBL4454980)
Show SMILES CC(C)C(=O)Nc1nnc(s1)N1CCC(CC1)Oc1nnc(NC(=O)CC2CC2)s1
Show InChI InChI=1S/C18H25N7O3S2/c1-10(2)14(27)20-16-21-23-17(29-16)25-7-5-12(6-8-25)28-18-24-22-15(30-18)19-13(26)9-11-3-4-11/h10-12H,3-9H2,1-2H3,(H,19,22,26)(H,20,21,27)
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n/an/a 200n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50525794
PNG
(CHEMBL4454980)
Show SMILES CC(C)C(=O)Nc1nnc(s1)N1CCC(CC1)Oc1nnc(NC(=O)CC2CC2)s1
Show InChI InChI=1S/C18H25N7O3S2/c1-10(2)14(27)20-16-21-23-17(29-16)25-7-5-12(6-8-25)28-18-24-22-15(30-18)19-13(26)9-11-3-4-11/h10-12H,3-9H2,1-2H3,(H,19,22,26)(H,20,21,27)
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n/an/a 200n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50525791
PNG
(CHEMBL4441341)
Show SMILES CC(C)C(=O)Nc1nnc(s1)N1CCC(CC1)Oc1nnc(NC(=O)C2CCC2)s1
Show InChI InChI=1S/C18H25N7O3S2/c1-10(2)13(26)19-15-21-23-17(29-15)25-8-6-12(7-9-25)28-18-24-22-16(30-18)20-14(27)11-4-3-5-11/h10-12H,3-9H2,1-2H3,(H,19,21,26)(H,20,22,27)
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n/an/a 240n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50525791
PNG
(CHEMBL4441341)
Show SMILES CC(C)C(=O)Nc1nnc(s1)N1CCC(CC1)Oc1nnc(NC(=O)C2CCC2)s1
Show InChI InChI=1S/C18H25N7O3S2/c1-10(2)13(26)19-15-21-23-17(29-15)25-8-6-12(7-9-25)28-18-24-22-16(30-18)20-14(27)11-4-3-5-11/h10-12H,3-9H2,1-2H3,(H,19,21,26)(H,20,22,27)
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n/an/a 240n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50020412
PNG
(CHEMBL3289811)
Show SMILES Nc1nc2ccc(OC3CCOC3)nc2n1CC(O)c1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C19H18ClF3N4O3/c20-13-7-10(19(21,22)23)1-2-12(13)15(28)8-27-17-14(25-18(27)24)3-4-16(26-17)30-11-5-6-29-9-11/h1-4,7,11,15,28H,5-6,8-9H2,(H2,24,25)
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n/an/a 780n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

J Med Chem 57: 5702-13 (2014)


Article DOI: 10.1021/jm500535j
BindingDB Entry DOI: 10.7270/Q2X3501C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50499991
PNG
(CHEMBL3742347)
Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F
Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2
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n/an/a 1.21E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50020412
PNG
(CHEMBL3289811)
Show SMILES Nc1nc2ccc(OC3CCOC3)nc2n1CC(O)c1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C19H18ClF3N4O3/c20-13-7-10(19(21,22)23)1-2-12(13)15(28)8-27-17-14(25-18(27)24)3-4-16(26-17)30-11-5-6-29-9-11/h1-4,7,11,15,28H,5-6,8-9H2,(H2,24,25)
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n/an/a 2.40E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 5702-13 (2014)


Article DOI: 10.1021/jm500535j
BindingDB Entry DOI: 10.7270/Q2X3501C
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50020404
PNG
(CHEMBL3289803)
Show SMILES Nc1nc2ccc(cc2n1CC(O)c1ccc(cc1Cl)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12ClF6N3O/c18-11-5-8(16(19,20)21)1-3-10(11)14(28)7-27-13-6-9(17(22,23)24)2-4-12(13)26-15(27)25/h1-6,14,28H,7H2,(H2,25,26)
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n/an/a 2.70E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

J Med Chem 57: 5702-13 (2014)


Article DOI: 10.1021/jm500535j
BindingDB Entry DOI: 10.7270/Q2X3501C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50499992
PNG
(CHEMBL3739863)
Show SMILES [O-][N+](=O)c1cc(cc2nc(sc12)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:14|
Show InChI InChI=1S/C16H13F3N4O4S/c17-16(18,19)8-5-9-12(11(6-8)23(25)26)28-14(21-9)13-20-10(7-27-13)15(24)22-3-1-2-4-22/h5-6,10H,1-4,7H2/t10-/m0/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50020413
PNG
(CHEMBL3289807)
Show SMILES Nc1nc2ccc(NCC(F)(F)F)nc2n1CC(O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C16H14Cl2F3N5O/c17-8-1-2-9(10(18)5-8)12(27)6-26-14-11(24-15(26)22)3-4-13(25-14)23-7-16(19,20)21/h1-5,12,27H,6-7H2,(H2,22,24)(H,23,25)
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n/an/a 3.50E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG

J Med Chem 57: 5702-13 (2014)


Article DOI: 10.1021/jm500535j
BindingDB Entry DOI: 10.7270/Q2X3501C
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50499991
PNG
(CHEMBL3742347)
Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F
Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2
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n/an/a 3.91E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50020414
PNG
(CHEMBL3289797)
Show SMILES Nc1nc(cn1CC(O)c1ccc(Cl)cc1Cl)C1CC1
Show InChI InChI=1S/C14H15Cl2N3O/c15-9-3-4-10(11(16)5-9)13(20)7-19-6-12(8-1-2-8)18-14(19)17/h3-6,8,13,20H,1-2,7H2,(H2,17,18)
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n/an/a 4.50E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG

J Med Chem 57: 5702-13 (2014)


Article DOI: 10.1021/jm500535j
BindingDB Entry DOI: 10.7270/Q2X3501C
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50020411
PNG
(CHEMBL3289813)
Show SMILES CC(Oc1ccc2nc(N)n(CC(O)c3ccc(cc3Cl)C(F)(F)F)c2n1)C(F)(F)F
Show InChI InChI=1S/C18H15ClF6N4O2/c1-8(17(20,21)22)31-14-5-4-12-15(28-14)29(16(26)27-12)7-13(30)10-3-2-9(6-11(10)19)18(23,24)25/h2-6,8,13,30H,7H2,1H3,(H2,26,27)
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n/an/a 4.70E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

J Med Chem 57: 5702-13 (2014)


Article DOI: 10.1021/jm500535j
BindingDB Entry DOI: 10.7270/Q2X3501C
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50020415
PNG
(CHEMBL3289806)
Show SMILES CN1CCN(CC1)c1ccc2nc(N)n(CC(O)c3ccc(cc3Cl)C(F)(F)F)c2n1
Show InChI InChI=1S/C20H22ClF3N6O/c1-28-6-8-29(9-7-28)17-5-4-15-18(27-17)30(19(25)26-15)11-16(31)13-3-2-12(10-14(13)21)20(22,23)24/h2-5,10,16,31H,6-9,11H2,1H3,(H2,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

J Med Chem 57: 5702-13 (2014)


Article DOI: 10.1021/jm500535j
BindingDB Entry DOI: 10.7270/Q2X3501C
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50020408
PNG
(CHEMBL3289805)
Show SMILES Nc1nc2cccnc2n1CC(O)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C14H12Cl2N4O/c15-9-4-1-3-8(12(9)16)11(21)7-20-13-10(19-14(20)17)5-2-6-18-13/h1-6,11,21H,7H2,(H2,17,19)
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n/an/a 5.20E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

J Med Chem 57: 5702-13 (2014)


Article DOI: 10.1021/jm500535j
BindingDB Entry DOI: 10.7270/Q2X3501C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50499993
PNG
(CHEMBL3742122)
Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(cc([N+]([O-])=O)c2s1)C(F)(F)F
Show InChI InChI=1S/C16H17F3N4O4S/c1-27-7-6-21-2-4-22(5-3-21)15(24)14-20-11-8-10(16(17,18)19)9-12(23(25)26)13(11)28-14/h8-9H,2-7H2,1H3
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n/an/a 5.24E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50499994
PNG
(CHEMBL3741545)
Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(c(C)c([N+]([O-])=O)c2s1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O4S/c1-10-11(17(18,19)20)9-12-14(13(10)24(26)27)29-15(21-12)16(25)23-5-3-22(4-6-23)7-8-28-2/h9H,3-8H2,1-2H3
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n/an/a 9.56E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50020408
PNG
(CHEMBL3289805)
Show SMILES Nc1nc2cccnc2n1CC(O)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C14H12Cl2N4O/c15-9-4-1-3-8(12(9)16)11(21)7-20-13-10(19-14(20)17)5-2-6-18-13/h1-6,11,21H,7H2,(H2,17,19)
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n/an/a 1.02E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

J Med Chem 57: 5702-13 (2014)


Article DOI: 10.1021/jm500535j
BindingDB Entry DOI: 10.7270/Q2X3501C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50020416
PNG
(CHEMBL3289799)
Show SMILES Nc1nc2ccccc2n1CC(O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C15H13Cl2N3O/c16-9-5-6-10(11(17)7-9)14(21)8-20-13-4-2-1-3-12(13)19-15(20)18/h1-7,14,21H,8H2,(H2,18,19)
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n/an/a 1.03E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG

J Med Chem 57: 5702-13 (2014)


Article DOI: 10.1021/jm500535j
BindingDB Entry DOI: 10.7270/Q2X3501C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50020404
PNG
(CHEMBL3289803)
Show SMILES Nc1nc2ccc(cc2n1CC(O)c1ccc(cc1Cl)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12ClF6N3O/c18-11-5-8(16(19,20)21)1-3-10(11)14(28)7-27-13-6-9(17(22,23)24)2-4-12(13)26-15(27)25/h1-6,14,28H,7H2,(H2,25,26)
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n/an/a>1.05E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG

J Med Chem 57: 5702-13 (2014)


Article DOI: 10.1021/jm500535j
BindingDB Entry DOI: 10.7270/Q2X3501C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50020415
PNG
(CHEMBL3289806)
Show SMILES CN1CCN(CC1)c1ccc2nc(N)n(CC(O)c3ccc(cc3Cl)C(F)(F)F)c2n1
Show InChI InChI=1S/C20H22ClF3N6O/c1-28-6-8-29(9-7-28)17-5-4-15-18(27-17)30(19(25)26-15)11-16(31)13-3-2-12(10-14(13)21)20(22,23)24/h2-5,10,16,31H,6-9,11H2,1H3,(H2,25,26)
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n/an/a 1.22E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG

J Med Chem 57: 5702-13 (2014)


Article DOI: 10.1021/jm500535j
BindingDB Entry DOI: 10.7270/Q2X3501C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50499992
PNG
(CHEMBL3739863)
Show SMILES [O-][N+](=O)c1cc(cc2nc(sc12)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:14|
Show InChI InChI=1S/C16H13F3N4O4S/c17-16(18,19)8-5-9-12(11(6-8)23(25)26)28-14(21-9)13-20-10(7-27-13)15(24)22-3-1-2-4-22/h5-6,10H,1-4,7H2/t10-/m0/s1
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n/an/a 1.24E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50020412
PNG
(CHEMBL3289811)
Show SMILES Nc1nc2ccc(OC3CCOC3)nc2n1CC(O)c1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C19H18ClF3N4O3/c20-13-7-10(19(21,22)23)1-2-12(13)15(28)8-27-17-14(25-18(27)24)3-4-16(26-17)30-11-5-6-29-9-11/h1-4,7,11,15,28H,5-6,8-9H2,(H2,24,25)
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n/an/a 1.25E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

J Med Chem 57: 5702-13 (2014)


Article DOI: 10.1021/jm500535j
BindingDB Entry DOI: 10.7270/Q2X3501C
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50020415
PNG
(CHEMBL3289806)
Show SMILES CN1CCN(CC1)c1ccc2nc(N)n(CC(O)c3ccc(cc3Cl)C(F)(F)F)c2n1
Show InChI InChI=1S/C20H22ClF3N6O/c1-28-6-8-29(9-7-28)17-5-4-15-18(27-17)30(19(25)26-15)11-16(31)13-3-2-12(10-14(13)21)20(22,23)24/h2-5,10,16,31H,6-9,11H2,1H3,(H2,25,26)
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n/an/a 1.41E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 5702-13 (2014)


Article DOI: 10.1021/jm500535j
BindingDB Entry DOI: 10.7270/Q2X3501C
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50499991
PNG
(CHEMBL3742347)
Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F
Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2
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n/an/a 1.47E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50020412
PNG
(CHEMBL3289811)
Show SMILES Nc1nc2ccc(OC3CCOC3)nc2n1CC(O)c1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C19H18ClF3N4O3/c20-13-7-10(19(21,22)23)1-2-12(13)15(28)8-27-17-14(25-18(27)24)3-4-16(26-17)30-11-5-6-29-9-11/h1-4,7,11,15,28H,5-6,8-9H2,(H2,24,25)
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n/an/a 1.66E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG

J Med Chem 57: 5702-13 (2014)


Article DOI: 10.1021/jm500535j
BindingDB Entry DOI: 10.7270/Q2X3501C
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50499991
PNG
(CHEMBL3742347)
Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F
Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2
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n/an/a 1.77E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50499993
PNG
(CHEMBL3742122)
Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(cc([N+]([O-])=O)c2s1)C(F)(F)F
Show InChI InChI=1S/C16H17F3N4O4S/c1-27-7-6-21-2-4-22(5-3-21)15(24)14-20-11-8-10(16(17,18)19)9-12(23(25)26)13(11)28-14/h8-9H,2-7H2,1H3
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n/an/a 1.79E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50499992
PNG
(CHEMBL3739863)
Show SMILES [O-][N+](=O)c1cc(cc2nc(sc12)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:14|
Show InChI InChI=1S/C16H13F3N4O4S/c17-16(18,19)8-5-9-12(11(6-8)23(25)26)28-14(21-9)13-20-10(7-27-13)15(24)22-3-1-2-4-22/h5-6,10H,1-4,7H2/t10-/m0/s1
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n/an/a 1.86E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50499993
PNG
(CHEMBL3742122)
Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(cc([N+]([O-])=O)c2s1)C(F)(F)F
Show InChI InChI=1S/C16H17F3N4O4S/c1-27-7-6-21-2-4-22(5-3-21)15(24)14-20-11-8-10(16(17,18)19)9-12(23(25)26)13(11)28-14/h8-9H,2-7H2,1H3
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n/an/a 1.95E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50020411
PNG
(CHEMBL3289813)
Show SMILES CC(Oc1ccc2nc(N)n(CC(O)c3ccc(cc3Cl)C(F)(F)F)c2n1)C(F)(F)F
Show InChI InChI=1S/C18H15ClF6N4O2/c1-8(17(20,21)22)31-14-5-4-12-15(28-14)29(16(26)27-12)7-13(30)10-3-2-9(6-11(10)19)18(23,24)25/h2-6,8,13,30H,7H2,1H3,(H2,26,27)
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n/an/a 2.03E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 57: 5702-13 (2014)


Article DOI: 10.1021/jm500535j
BindingDB Entry DOI: 10.7270/Q2X3501C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50020417
PNG
(CHEMBL3289794)
Show SMILES Nc1nccn1CC(O)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C11H11Cl2N3O/c12-8-3-1-2-7(10(8)13)9(17)6-16-5-4-15-11(16)14/h1-5,9,17H,6H2,(H2,14,15)
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n/an/a 2.20E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG

J Med Chem 57: 5702-13 (2014)


Article DOI: 10.1021/jm500535j
BindingDB Entry DOI: 10.7270/Q2X3501C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50499995
PNG
(CHEMBL3739831)
Show SMILES Cc1c(cc2nc(sc2c1[N+]([O-])=O)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:15|
Show InChI InChI=1S/C17H15F3N4O4S/c1-8-9(17(18,19)20)6-10-13(12(8)24(26)27)29-15(22-10)14-21-11(7-28-14)16(25)23-4-2-3-5-23/h6,11H,2-5,7H2,1H3/t11-/m0/s1
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n/an/a 2.21E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50020411
PNG
(CHEMBL3289813)
Show SMILES CC(Oc1ccc2nc(N)n(CC(O)c3ccc(cc3Cl)C(F)(F)F)c2n1)C(F)(F)F
Show InChI InChI=1S/C18H15ClF6N4O2/c1-8(17(20,21)22)31-14-5-4-12-15(28-14)29(16(26)27-12)7-13(30)10-3-2-9(6-11(10)19)18(23,24)25/h2-6,8,13,30H,7H2,1H3,(H2,26,27)
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n/an/a 2.29E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

J Med Chem 57: 5702-13 (2014)


Article DOI: 10.1021/jm500535j
BindingDB Entry DOI: 10.7270/Q2X3501C
More data for this
Ligand-Target Pair
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