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PubMed code 28958625

Compile data set for download or QSAR
Found 88 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
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM22165
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
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n/an/a 0.710n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from recombinant human DAT expressed in CHOK1 cells after 3 hrs by scintillation counting method

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50005548
PNG
((+)-2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinol...)
Show SMILES CN1CC(c2ccccc2)c2cccc(N)c2C1
Show InChI InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3
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n/an/a 15n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human DAT expressed in CHOK1 cells assessed as reduction in [3H]dopamine uptake pretreated for 20 mins followed...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262573
PNG
(CHEMBL4089114)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ncnc23)nc1
Show InChI InChI=1S/C17H10F2N6O2/c18-10-1-2-15(21-6-10)24-17(26)14-4-13(8-25-16(14)22-9-23-25)27-12-3-11(19)5-20-7-12/h1-9H,(H,21,24,26)
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n/an/a 20n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262571
PNG
(CHEMBL4066902)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
Show InChI InChI=1S/C18H11F2N5O2/c19-11-1-2-16(23-8-11)24-18(26)15-6-14(10-25-4-3-22-17(15)25)27-13-5-12(20)7-21-9-13/h1-10H,(H,23,24,26)
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n/an/a 20n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262573
PNG
(CHEMBL4089114)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ncnc23)nc1
Show InChI InChI=1S/C17H10F2N6O2/c18-10-1-2-15(21-6-10)24-17(26)14-4-13(8-25-16(14)22-9-23-25)27-12-3-11(19)5-20-7-12/h1-9H,(H,21,24,26)
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n/an/a 20n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262571
PNG
(CHEMBL4066902)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
Show InChI InChI=1S/C18H11F2N5O2/c19-11-1-2-16(23-8-11)24-18(26)15-6-14(10-25-4-3-22-17(15)25)27-13-5-12(20)7-21-9-13/h1-10H,(H,23,24,26)
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n/an/a 20n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262608
PNG
(CHEMBL4071447)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3cnnc23)nc1
Show InChI InChI=1S/C17H10F2N6O2/c18-10-1-2-15(21-6-10)23-17(26)14-4-13(8-25-9-22-24-16(14)25)27-12-3-11(19)5-20-7-12/h1-9H,(H,21,23,26)
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n/an/a 27n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262608
PNG
(CHEMBL4071447)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3cnnc23)nc1
Show InChI InChI=1S/C17H10F2N6O2/c18-10-1-2-15(21-6-10)23-17(26)14-4-13(8-25-9-22-24-16(14)25)27-12-3-11(19)5-20-7-12/h1-9H,(H,21,23,26)
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n/an/a 27n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262633
PNG
(CHEMBL4077770)
Show SMILES Fc1cncc(Oc2cc(C(=O)Nc3cccc(F)n3)c3nccn3c2)c1
Show InChI InChI=1S/C18H11F2N5O2/c19-11-6-12(9-21-8-11)27-13-7-14(17-22-4-5-25(17)10-13)18(26)24-16-3-1-2-15(20)23-16/h1-10H,(H,23,24,26)
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n/an/a 38n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262633
PNG
(CHEMBL4077770)
Show SMILES Fc1cncc(Oc2cc(C(=O)Nc3cccc(F)n3)c3nccn3c2)c1
Show InChI InChI=1S/C18H11F2N5O2/c19-11-6-12(9-21-8-11)27-13-7-14(17-22-4-5-25(17)10-13)18(26)24-16-3-1-2-15(20)23-16/h1-10H,(H,23,24,26)
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n/an/a 38n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262623
PNG
(CHEMBL4092008)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3F)cn3ncnc23)nc1
Show InChI InChI=1S/C17H9F3N6O2/c18-9-1-2-14(22-4-9)25-17(27)11-3-10(7-26-16(11)23-8-24-26)28-13-6-21-5-12(19)15(13)20/h1-8H,(H,22,25,27)
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n/an/a 41n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262623
PNG
(CHEMBL4092008)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3F)cn3ncnc23)nc1
Show InChI InChI=1S/C17H9F3N6O2/c18-9-1-2-14(22-4-9)25-17(27)11-3-10(7-26-16(11)23-8-24-26)28-13-6-21-5-12(19)15(13)20/h1-8H,(H,22,25,27)
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n/an/a 41n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262576
PNG
(CHEMBL4089606)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(c3)C#N)cn3ncnc23)nc1
Show InChI InChI=1S/C18H10FN7O2/c19-12-1-2-16(22-7-12)25-18(27)15-4-14(9-26-17(15)23-10-24-26)28-13-3-11(5-20)6-21-8-13/h1-4,6-10H,(H,22,25,27)
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n/an/a 44n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262576
PNG
(CHEMBL4089606)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(c3)C#N)cn3ncnc23)nc1
Show InChI InChI=1S/C18H10FN7O2/c19-12-1-2-16(22-7-12)25-18(27)15-4-14(9-26-17(15)23-10-24-26)28-13-3-11(5-20)6-21-8-13/h1-4,6-10H,(H,22,25,27)
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Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262577
PNG
(CHEMBL4104546)
Show SMILES COc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
Show InChI InChI=1S/C19H14FN5O3/c1-27-13-2-3-17(23-10-13)24-19(26)16-7-15(11-25-5-4-22-18(16)25)28-14-6-12(20)8-21-9-14/h2-11H,1H3,(H,23,24,26)
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n/an/a 55n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262577
PNG
(CHEMBL4104546)
Show SMILES COc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
Show InChI InChI=1S/C19H14FN5O3/c1-27-13-2-3-17(23-10-13)24-19(26)16-7-15(11-25-5-4-22-18(16)25)28-14-6-12(20)8-21-9-14/h2-11H,1H3,(H,23,24,26)
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n/an/a 55n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262575
PNG
(CHEMBL4081733)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cnc(F)c(F)c3)cn3ncnc23)nc1
Show InChI InChI=1S/C17H9F3N6O2/c18-9-1-2-14(21-5-9)25-17(27)12-3-11(7-26-16(12)23-8-24-26)28-10-4-13(19)15(20)22-6-10/h1-8H,(H,21,25,27)
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n/an/a 56n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262575
PNG
(CHEMBL4081733)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cnc(F)c(F)c3)cn3ncnc23)nc1
Show InChI InChI=1S/C17H9F3N6O2/c18-9-1-2-14(21-5-9)25-17(27)12-3-11(7-26-16(12)23-8-24-26)28-10-4-13(19)15(20)22-6-10/h1-8H,(H,21,25,27)
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n/an/a 56n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262572
PNG
(CHEMBL4088174)
Show SMILES Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)n1
Show InChI InChI=1S/C19H14FN5O2/c1-12-3-2-4-17(23-12)24-19(26)16-8-15(11-25-6-5-22-18(16)25)27-14-7-13(20)9-21-10-14/h2-11H,1H3,(H,23,24,26)
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n/an/a 66n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262572
PNG
(CHEMBL4088174)
Show SMILES Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)n1
Show InChI InChI=1S/C19H14FN5O2/c1-12-3-2-4-17(23-12)24-19(26)16-8-15(11-25-6-5-22-18(16)25)27-14-7-13(20)9-21-10-14/h2-11H,1H3,(H,23,24,26)
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n/an/a 66n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262570
PNG
(CHEMBL4080316)
Show SMILES Cc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
Show InChI InChI=1S/C19H14FN5O2/c1-12-2-3-17(23-8-12)24-19(26)16-7-15(11-25-5-4-22-18(16)25)27-14-6-13(20)9-21-10-14/h2-11H,1H3,(H,23,24,26)
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n/an/a 74n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262574
PNG
(CHEMBL4085919)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncnc3)cn3ncnc23)nc1
Show InChI InChI=1S/C16H10FN7O2/c17-10-1-2-14(20-4-10)23-16(25)13-3-11(7-24-15(13)21-9-22-24)26-12-5-18-8-19-6-12/h1-9H,(H,20,23,25)
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n/an/a 74n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262570
PNG
(CHEMBL4080316)
Show SMILES Cc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
Show InChI InChI=1S/C19H14FN5O2/c1-12-2-3-17(23-8-12)24-19(26)16-7-15(11-25-5-4-22-18(16)25)27-14-6-13(20)9-21-10-14/h2-11H,1H3,(H,23,24,26)
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n/an/a 74n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262574
PNG
(CHEMBL4085919)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncnc3)cn3ncnc23)nc1
Show InChI InChI=1S/C16H10FN7O2/c17-10-1-2-14(20-4-10)23-16(25)13-3-11(7-24-15(13)21-9-22-24)26-12-5-18-8-19-6-12/h1-9H,(H,20,23,25)
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n/an/a 74n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262611
PNG
(CHEMBL4071183)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(Cl)c3)cn3ncnc23)nc1
Show InChI InChI=1S/C17H10ClFN6O2/c18-10-3-12(7-20-5-10)27-13-4-14(16-22-9-23-25(16)8-13)17(26)24-15-2-1-11(19)6-21-15/h1-9H,(H,21,24,26)
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n/an/a 89n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262611
PNG
(CHEMBL4071183)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(Cl)c3)cn3ncnc23)nc1
Show InChI InChI=1S/C17H10ClFN6O2/c18-10-3-12(7-20-5-10)27-13-4-14(16-22-9-23-25(16)8-13)17(26)24-15-2-1-11(19)6-21-15/h1-9H,(H,21,24,26)
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n/an/a 89n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262612
PNG
(CHEMBL4099750)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cc(F)cnc3F)cn3ncnc23)nc1
Show InChI InChI=1S/C17H9F3N6O2/c18-9-1-2-14(21-5-9)25-17(27)12-4-11(7-26-16(12)23-8-24-26)28-13-3-10(19)6-22-15(13)20/h1-8H,(H,21,25,27)
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n/an/a 117n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262612
PNG
(CHEMBL4099750)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cc(F)cnc3F)cn3ncnc23)nc1
Show InChI InChI=1S/C17H9F3N6O2/c18-9-1-2-14(21-5-9)25-17(27)12-4-11(7-26-16(12)23-8-24-26)28-13-3-10(19)6-22-15(13)20/h1-8H,(H,21,25,27)
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n/an/a 117n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262632
PNG
(CHEMBL4061478)
Show SMILES FC(F)Oc1cncc(Oc2cc(C(=O)Nc3ccc(F)cn3)c3ncnn3c2)c1
Show InChI InChI=1S/C18H11F3N6O3/c19-10-1-2-15(23-5-10)26-17(28)14-4-13(8-27-16(14)24-9-25-27)29-11-3-12(7-22-6-11)30-18(20)21/h1-9,18H,(H,23,26,28)
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n/an/a 129n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262632
PNG
(CHEMBL4061478)
Show SMILES FC(F)Oc1cncc(Oc2cc(C(=O)Nc3ccc(F)cn3)c3ncnn3c2)c1
Show InChI InChI=1S/C18H11F3N6O3/c19-10-1-2-15(23-5-10)26-17(28)14-4-13(8-27-16(14)24-9-25-27)29-11-3-12(7-22-6-11)30-18(20)21/h1-9,18H,(H,23,26,28)
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n/an/a 129n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50257058
PNG
(CHEMBL2386849)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 200n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262569
PNG
(CHEMBL4060933)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncnc3)cn3cnnc23)nc1
Show InChI InChI=1S/C16H10FN7O2/c17-10-1-2-14(20-4-10)22-16(25)13-3-11(7-24-9-21-23-15(13)24)26-12-5-18-8-19-6-12/h1-9H,(H,20,22,25)
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n/an/a 324n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262569
PNG
(CHEMBL4060933)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncnc3)cn3cnnc23)nc1
Show InChI InChI=1S/C16H10FN7O2/c17-10-1-2-14(20-4-10)22-16(25)13-3-11(7-24-9-21-23-15(13)24)26-12-5-18-8-19-6-12/h1-9H,(H,20,22,25)
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n/an/a 324n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262609
PNG
(CHEMBL4094617)
Show SMILES Cc1nnc2c(cc(Oc3cncc(F)c3)cn12)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C18H12F2N6O2/c1-10-24-25-17-15(18(27)23-16-3-2-11(19)7-22-16)5-14(9-26(10)17)28-13-4-12(20)6-21-8-13/h2-9H,1H3,(H,22,23,27)
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n/an/a 372n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262609
PNG
(CHEMBL4094617)
Show SMILES Cc1nnc2c(cc(Oc3cncc(F)c3)cn12)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C18H12F2N6O2/c1-10-24-25-17-15(18(27)23-16-3-2-11(19)7-22-16)5-14(9-26(10)17)28-13-4-12(20)6-21-8-13/h2-9H,1H3,(H,22,23,27)
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n/an/a 372n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50262572
PNG
(CHEMBL4088174)
Show SMILES Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)n1
Show InChI InChI=1S/C19H14FN5O2/c1-12-3-2-4-17(23-12)24-19(26)16-8-15(11-25-6-5-22-18(16)25)27-14-7-13(20)9-21-10-14/h2-11H,1H3,(H,23,24,26)
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n/an/a 500n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50262633
PNG
(CHEMBL4077770)
Show SMILES Fc1cncc(Oc2cc(C(=O)Nc3cccc(F)n3)c3nccn3c2)c1
Show InChI InChI=1S/C18H11F2N5O2/c19-11-6-12(9-21-8-11)27-13-7-14(17-22-4-5-25(17)10-13)18(26)24-16-3-1-2-15(20)23-16/h1-10H,(H,23,24,26)
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n/an/a 600n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50262573
PNG
(CHEMBL4089114)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ncnc23)nc1
Show InChI InChI=1S/C17H10F2N6O2/c18-10-1-2-15(21-6-10)24-17(26)14-4-13(8-25-16(14)22-9-23-25)27-12-3-11(19)5-20-7-12/h1-9H,(H,21,24,26)
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n/an/a 730n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human DAT expressed in CHOK1 cells assessed as reduction in [3H]dopamine uptake pretreated for 20 mins followed...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50262571
PNG
(CHEMBL4066902)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
Show InChI InChI=1S/C18H11F2N5O2/c19-11-1-2-16(23-8-11)24-18(26)15-6-14(10-25-4-3-22-17(15)25)27-13-5-12(20)7-21-9-13/h1-10H,(H,23,24,26)
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n/an/a 800n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50262570
PNG
(CHEMBL4080316)
Show SMILES Cc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
Show InChI InChI=1S/C19H14FN5O2/c1-12-2-3-17(23-8-12)24-19(26)16-7-15(11-25-5-4-22-18(16)25)27-14-6-13(20)9-21-10-14/h2-11H,1H3,(H,23,24,26)
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n/an/a 800n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50262572
PNG
(CHEMBL4088174)
Show SMILES Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)n1
Show InChI InChI=1S/C19H14FN5O2/c1-12-3-2-4-17(23-12)24-19(26)16-8-15(11-25-6-5-22-18(16)25)27-14-7-13(20)9-21-10-14/h2-11H,1H3,(H,23,24,26)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50262577
PNG
(CHEMBL4104546)
Show SMILES COc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
Show InChI InChI=1S/C19H14FN5O3/c1-27-13-2-3-17(23-10-13)24-19(26)16-7-15(11-25-5-4-22-18(16)25)28-14-6-12(20)8-21-9-14/h2-11H,1H3,(H,23,24,26)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262610
PNG
(CHEMBL4098607)
Show SMILES Cc1nc2c(cc(Oc3cncc(F)c3)cn2n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C18H12F2N6O2/c1-10-23-17-15(18(27)24-16-3-2-11(19)7-22-16)5-14(9-26(17)25-10)28-13-4-12(20)6-21-8-13/h2-9H,1H3,(H,22,24,27)
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n/an/a 1.41E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50262610
PNG
(CHEMBL4098607)
Show SMILES Cc1nc2c(cc(Oc3cncc(F)c3)cn2n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C18H12F2N6O2/c1-10-23-17-15(18(27)24-16-3-2-11(19)7-22-16)5-14(9-26(17)25-10)28-13-4-12(20)6-21-8-13/h2-9H,1H3,(H,22,24,27)
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n/an/a 1.41E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization prein...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50262633
PNG
(CHEMBL4077770)
Show SMILES Fc1cncc(Oc2cc(C(=O)Nc3cccc(F)n3)c3nccn3c2)c1
Show InChI InChI=1S/C18H11F2N5O2/c19-11-6-12(9-21-8-11)27-13-7-14(17-22-4-5-25(17)10-13)18(26)24-16-3-1-2-15(20)23-16/h1-10H,(H,23,24,26)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50262570
PNG
(CHEMBL4080316)
Show SMILES Cc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
Show InChI InChI=1S/C19H14FN5O2/c1-12-2-3-17(23-8-12)24-19(26)16-7-15(11-25-5-4-22-18(16)25)27-14-6-13(20)9-21-10-14/h2-11H,1H3,(H,23,24,26)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins b...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50262577
PNG
(CHEMBL4104546)
Show SMILES COc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
Show InChI InChI=1S/C19H14FN5O3/c1-27-13-2-3-17(23-10-13)24-19(26)16-7-15(11-25-5-4-22-18(16)25)28-14-6-12(20)8-21-9-14/h2-11H,1H3,(H,23,24,26)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins b...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50262572
PNG
(CHEMBL4088174)
Show SMILES Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)n1
Show InChI InChI=1S/C19H14FN5O2/c1-12-3-2-4-17(23-12)24-19(26)16-8-15(11-25-6-5-22-18(16)25)27-14-7-13(20)9-21-10-14/h2-11H,1H3,(H,23,24,26)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins b...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50262633
PNG
(CHEMBL4077770)
Show SMILES Fc1cncc(Oc2cc(C(=O)Nc3cccc(F)n3)c3nccn3c2)c1
Show InChI InChI=1S/C18H11F2N5O2/c19-11-6-12(9-21-8-11)27-13-7-14(17-22-4-5-25(17)10-13)18(26)24-16-3-1-2-15(20)23-16/h1-10H,(H,23,24,26)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins b...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50262575
PNG
(CHEMBL4081733)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cnc(F)c(F)c3)cn3ncnc23)nc1
Show InChI InChI=1S/C17H9F3N6O2/c18-9-1-2-14(21-5-9)25-17(27)12-3-11(7-26-16(12)23-8-24-26)28-10-4-13(19)15(20)22-6-10/h1-8H,(H,21,25,27)
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n/an/a 2.87E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human DAT expressed in CHOK1 cells assessed as reduction in [3H]dopamine uptake pretreated for 20 mins followed...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50262576
PNG
(CHEMBL4089606)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(c3)C#N)cn3ncnc23)nc1
Show InChI InChI=1S/C18H10FN7O2/c19-12-1-2-16(22-7-12)25-18(27)15-4-14(9-26-17(15)23-10-24-26)28-13-3-11(5-20)6-21-8-13/h1-4,6-10H,(H,22,25,27)
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n/an/a 3.29E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human DAT expressed in CHOK1 cells assessed as reduction in [3H]dopamine uptake pretreated for 20 mins followed...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50262571
PNG
(CHEMBL4066902)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
Show InChI InChI=1S/C18H11F2N5O2/c19-11-1-2-16(23-8-11)24-18(26)15-6-14(10-25-4-3-22-17(15)25)27-13-5-12(20)7-21-9-13/h1-10H,(H,23,24,26)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins b...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50262623
PNG
(CHEMBL4092008)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3F)cn3ncnc23)nc1
Show InChI InChI=1S/C17H9F3N6O2/c18-9-1-2-14(22-4-9)25-17(27)11-3-10(7-26-16(11)23-8-24-26)28-13-6-21-5-12(19)15(13)20/h1-8H,(H,22,25,27)
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n/an/a 4.10E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50262608
PNG
(CHEMBL4071447)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3cnnc23)nc1
Show InChI InChI=1S/C17H10F2N6O2/c18-10-1-2-15(21-6-10)23-17(26)14-4-13(8-25-9-22-24-16(14)25)27-12-3-11(19)5-20-7-12/h1-9H,(H,21,23,26)
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n/an/a 4.30E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50257058
PNG
(CHEMBL2386849)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 4.30E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins b...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50257058
PNG
(CHEMBL2386849)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 5.40E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50262571
PNG
(CHEMBL4066902)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
Show InChI InChI=1S/C18H11F2N5O2/c19-11-1-2-16(23-8-11)24-18(26)15-6-14(10-25-4-3-22-17(15)25)27-13-5-12(20)7-21-9-13/h1-10H,(H,23,24,26)
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n/an/a 5.70E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50262577
PNG
(CHEMBL4104546)
Show SMILES COc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
Show InChI InChI=1S/C19H14FN5O3/c1-27-13-2-3-17(23-10-13)24-19(26)16-7-15(11-25-5-4-22-18(16)25)28-14-6-12(20)8-21-9-14/h2-11H,1H3,(H,23,24,26)
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n/an/a 5.70E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50262570
PNG
(CHEMBL4080316)
Show SMILES Cc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
Show InChI InChI=1S/C19H14FN5O2/c1-12-2-3-17(23-8-12)24-19(26)16-7-15(11-25-5-4-22-18(16)25)27-14-6-13(20)9-21-10-14/h2-11H,1H3,(H,23,24,26)
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n/an/a 6.90E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50262574
PNG
(CHEMBL4085919)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncnc3)cn3ncnc23)nc1
Show InChI InChI=1S/C16H10FN7O2/c17-10-1-2-14(20-4-10)23-16(25)13-3-11(7-24-15(13)21-9-22-24)26-12-5-18-8-19-6-12/h1-9H,(H,20,23,25)
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n/an/a 9.90E+3n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50262574
PNG
(CHEMBL4085919)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncnc3)cn3ncnc23)nc1
Show InChI InChI=1S/C16H10FN7O2/c17-10-1-2-14(20-4-10)23-16(25)13-3-11(7-24-15(13)21-9-22-24)26-12-5-18-8-19-6-12/h1-9H,(H,20,23,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human DAT expressed in CHOK1 cells assessed as reduction in [3H]dopamine uptake pretreated for 20 mins followed...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50262576
PNG
(CHEMBL4089606)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(c3)C#N)cn3ncnc23)nc1
Show InChI InChI=1S/C18H10FN7O2/c19-12-1-2-16(22-7-12)25-18(27)15-4-14(9-26-17(15)23-10-24-26)28-13-3-11(5-20)6-21-8-13/h1-4,6-10H,(H,22,25,27)
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n/an/a 1.06E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins b...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50262576
PNG
(CHEMBL4089606)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(c3)C#N)cn3ncnc23)nc1
Show InChI InChI=1S/C18H10FN7O2/c19-12-1-2-16(22-7-12)25-18(27)15-4-14(9-26-17(15)23-10-24-26)28-13-3-11(5-20)6-21-8-13/h1-4,6-10H,(H,22,25,27)
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n/an/a 1.46E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50262573
PNG
(CHEMBL4089114)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ncnc23)nc1
Show InChI InChI=1S/C17H10F2N6O2/c18-10-1-2-15(21-6-10)24-17(26)14-4-13(8-25-16(14)22-9-23-25)27-12-3-11(19)5-20-7-12/h1-9H,(H,21,24,26)
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n/an/a 1.51E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50262608
PNG
(CHEMBL4071447)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3cnnc23)nc1
Show InChI InChI=1S/C17H10F2N6O2/c18-10-1-2-15(21-6-10)23-17(26)14-4-13(8-25-9-22-24-16(14)25)27-12-3-11(19)5-20-7-12/h1-9H,(H,21,23,26)
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n/an/a 1.78E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins b...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50262576
PNG
(CHEMBL4089606)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(c3)C#N)cn3ncnc23)nc1
Show InChI InChI=1S/C18H10FN7O2/c19-12-1-2-16(22-7-12)25-18(27)15-4-14(9-26-17(15)23-10-24-26)28-13-3-11(5-20)6-21-8-13/h1-4,6-10H,(H,22,25,27)
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n/an/a 2.05E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50262575
PNG
(CHEMBL4081733)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cnc(F)c(F)c3)cn3ncnc23)nc1
Show InChI InChI=1S/C17H9F3N6O2/c18-9-1-2-14(21-5-9)25-17(27)12-3-11(7-26-16(12)23-8-24-26)28-10-4-13(19)15(20)22-6-10/h1-8H,(H,21,25,27)
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n/an/a 2.30E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins b...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50262633
PNG
(CHEMBL4077770)
Show SMILES Fc1cncc(Oc2cc(C(=O)Nc3cccc(F)n3)c3nccn3c2)c1
Show InChI InChI=1S/C18H11F2N5O2/c19-11-6-12(9-21-8-11)27-13-7-14(17-22-4-5-25(17)10-13)18(26)24-16-3-1-2-15(20)23-16/h1-10H,(H,23,24,26)
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n/an/a 2.48E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate pretreated for 15 mins followed by NADPH addition measured after 8...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50262575
PNG
(CHEMBL4081733)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cnc(F)c(F)c3)cn3ncnc23)nc1
Show InChI InChI=1S/C17H9F3N6O2/c18-9-1-2-14(21-5-9)25-17(27)12-3-11(7-26-16(12)23-8-24-26)28-10-4-13(19)15(20)22-6-10/h1-8H,(H,21,25,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50262574
PNG
(CHEMBL4085919)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncnc3)cn3ncnc23)nc1
Show InChI InChI=1S/C16H10FN7O2/c17-10-1-2-14(20-4-10)23-16(25)13-3-11(7-24-15(13)21-9-22-24)26-12-5-18-8-19-6-12/h1-9H,(H,20,23,25)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate pretreated for 15 mins followed by NADPH addition measured after 8...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50262573
PNG
(CHEMBL4089114)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ncnc23)nc1
Show InChI InChI=1S/C17H10F2N6O2/c18-10-1-2-15(21-6-10)24-17(26)14-4-13(8-25-16(14)22-9-23-25)27-12-3-11(19)5-20-7-12/h1-9H,(H,21,24,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50262571
PNG
(CHEMBL4066902)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
Show InChI InChI=1S/C18H11F2N5O2/c19-11-1-2-16(23-8-11)24-18(26)15-6-14(10-25-4-3-22-17(15)25)27-13-5-12(20)7-21-9-13/h1-10H,(H,23,24,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate pretreated for 15 mins followed by NADPH addition measured after 8...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50262574
PNG
(CHEMBL4085919)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncnc3)cn3ncnc23)nc1
Show InChI InChI=1S/C16H10FN7O2/c17-10-1-2-14(20-4-10)23-16(25)13-3-11(7-24-15(13)21-9-22-24)26-12-5-18-8-19-6-12/h1-9H,(H,20,23,25)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50262608
PNG
(CHEMBL4071447)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3cnnc23)nc1
Show InChI InChI=1S/C17H10F2N6O2/c18-10-1-2-15(21-6-10)23-17(26)14-4-13(8-25-9-22-24-16(14)25)27-12-3-11(19)5-20-7-12/h1-9H,(H,21,23,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50262575
PNG
(CHEMBL4081733)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cnc(F)c(F)c3)cn3ncnc23)nc1
Show InChI InChI=1S/C17H9F3N6O2/c18-9-1-2-14(21-5-9)25-17(27)12-3-11(7-26-16(12)23-8-24-26)28-10-4-13(19)15(20)22-6-10/h1-8H,(H,21,25,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50262573
PNG
(CHEMBL4089114)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ncnc23)nc1
Show InChI InChI=1S/C17H10F2N6O2/c18-10-1-2-15(21-6-10)24-17(26)14-4-13(8-25-16(14)22-9-23-25)27-12-3-11(19)5-20-7-12/h1-9H,(H,21,24,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins b...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50257058
PNG
(CHEMBL2386849)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate pretreated for 15 mins followed by NADPH addition measured after 8...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50262573
PNG
(CHEMBL4089114)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ncnc23)nc1
Show InChI InChI=1S/C17H10F2N6O2/c18-10-1-2-15(21-6-10)24-17(26)14-4-13(8-25-16(14)22-9-23-25)27-12-3-11(19)5-20-7-12/h1-9H,(H,21,24,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate pretreated for 15 mins followed by NADPH addition measured after 8...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50262623
PNG
(CHEMBL4092008)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3F)cn3ncnc23)nc1
Show InChI InChI=1S/C17H9F3N6O2/c18-9-1-2-14(22-4-9)25-17(27)11-3-10(7-26-16(11)23-8-24-26)28-13-6-21-5-12(19)15(13)20/h1-8H,(H,22,25,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins b...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50262623
PNG
(CHEMBL4092008)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3F)cn3ncnc23)nc1
Show InChI InChI=1S/C17H9F3N6O2/c18-9-1-2-14(22-4-9)25-17(27)11-3-10(7-26-16(11)23-8-24-26)28-13-6-21-5-12(19)15(13)20/h1-8H,(H,22,25,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins ...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50262576
PNG
(CHEMBL4089606)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(c3)C#N)cn3ncnc23)nc1
Show InChI InChI=1S/C18H10FN7O2/c19-12-1-2-16(22-7-12)25-18(27)15-4-14(9-26-17(15)23-10-24-26)28-13-3-11(5-20)6-21-8-13/h1-4,6-10H,(H,22,25,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate pretreated for 15 mins followed by NADPH addition measured after 8...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50262623
PNG
(CHEMBL4092008)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3F)cn3ncnc23)nc1
Show InChI InChI=1S/C17H9F3N6O2/c18-9-1-2-14(22-4-9)25-17(27)11-3-10(7-26-16(11)23-8-24-26)28-13-6-21-5-12(19)15(13)20/h1-8H,(H,22,25,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate pretreated for 15 mins followed by NADPH addition measured after 8...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50262572
PNG
(CHEMBL4088174)
Show SMILES Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)n1
Show InChI InChI=1S/C19H14FN5O2/c1-12-3-2-4-17(23-12)24-19(26)16-8-15(11-25-6-5-22-18(16)25)27-14-7-13(20)9-21-10-14/h2-11H,1H3,(H,23,24,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate pretreated for 15 mins followed by NADPH addition measured after 8...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50262570
PNG
(CHEMBL4080316)
Show SMILES Cc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
Show InChI InChI=1S/C19H14FN5O2/c1-12-2-3-17(23-8-12)24-19(26)16-7-15(11-25-5-4-22-18(16)25)27-14-6-13(20)9-21-10-14/h2-11H,1H3,(H,23,24,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate pretreated for 15 mins followed by NADPH addition measured after 8...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50262577
PNG
(CHEMBL4104546)
Show SMILES COc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
Show InChI InChI=1S/C19H14FN5O3/c1-27-13-2-3-17(23-10-13)24-19(26)16-7-15(11-25-5-4-22-18(16)25)28-14-6-12(20)8-21-9-14/h2-11H,1H3,(H,23,24,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate pretreated for 15 mins followed by NADPH addition measured after 8...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50262574
PNG
(CHEMBL4085919)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncnc3)cn3ncnc23)nc1
Show InChI InChI=1S/C16H10FN7O2/c17-10-1-2-14(20-4-10)23-16(25)13-3-11(7-24-15(13)21-9-22-24)26-12-5-18-8-19-6-12/h1-9H,(H,20,23,25)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins b...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50262608
PNG
(CHEMBL4071447)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3cnnc23)nc1
Show InChI InChI=1S/C17H10F2N6O2/c18-10-1-2-15(21-6-10)23-17(26)14-4-13(8-25-9-22-24-16(14)25)27-12-3-11(19)5-20-7-12/h1-9H,(H,21,23,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate pretreated for 15 mins followed by NADPH addition measured after 8...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50262575
PNG
(CHEMBL4081733)
Show SMILES Fc1ccc(NC(=O)c2cc(Oc3cnc(F)c(F)c3)cn3ncnc23)nc1
Show InChI InChI=1S/C17H9F3N6O2/c18-9-1-2-14(21-5-9)25-17(27)12-3-11(7-26-16(12)23-8-24-26)28-10-4-13(19)15(20)22-6-10/h1-8H,(H,21,25,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vanderbilt Center for Neuroscience Drug Discovery, Vanderbilt University, Nashville, TN 37232, USA; Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate pretreated for 15 mins followed by NADPH addition measured after 8...

Bioorg Med Chem Lett 27: 4858-4866 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.042
BindingDB Entry DOI: 10.7270/Q2V1278Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%