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PubMed code 28530802

Compile data set for download or QSAR
Found 121 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
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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 4.40n/an/an/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat mGlu5 receptor expressed in HEK293A cell membranes after 1 hr by scintillatio...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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 240n/an/an/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257087
PNG
(CHEMBL4102569)
Show SMILES Cc1cccnc1C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-11-15-14(12)10-9-13-7-3-2-4-8-13/h2-8,11H,1H3
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 388n/an/an/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat mGlu5 receptor expressed in HEK293A cell membranes after 1 hr by scintillatio...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		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 3.10n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		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 3.10n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257041
PNG
(CHEMBL4077672)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1cccc(F)n1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-5-12(25-13-6-11(18)8-20-9-13)7-14(21-10)17(24)23-16-4-2-3-15(19)22-16/h2-9H,1H3,(H,22,23,24)
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n/an/a 3.5n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257041
PNG
(CHEMBL4077672)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1cccc(F)n1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-5-12(25-13-6-11(18)8-20-9-13)7-14(21-10)17(24)23-16-4-2-3-15(19)22-16/h2-9H,1H3,(H,22,23,24)
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n/an/a 3.60n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257059
PNG
(CHEMBL4082854)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C16H12ClN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a 6.80n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257059
PNG
(CHEMBL4082854)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C16H12ClN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a 6.80n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257080
PNG
(CHEMBL4096818)
Show SMILES Cc1cc(Oc2cncc(Cl)c2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H12ClFN4O2/c1-10-4-13(25-14-5-11(18)7-20-9-14)6-15(22-10)17(24)23-16-3-2-12(19)8-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 7.20n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257080
PNG
(CHEMBL4096818)
Show SMILES Cc1cc(Oc2cncc(Cl)c2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H12ClFN4O2/c1-10-4-13(25-14-5-11(18)7-20-9-14)6-15(22-10)17(24)23-16-3-2-12(19)8-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 7.20n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257063
PNG
(CHEMBL4076771)
Show SMILES Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cc(C)n2)n1
Show InChI InChI=1S/C18H15FN4O2/c1-11-4-3-5-17(22-11)23-18(24)16-8-14(6-12(2)21-16)25-15-7-13(19)9-20-10-15/h3-10H,1-2H3,(H,22,23,24)
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n/an/a 9.10n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257063
PNG
(CHEMBL4076771)
Show SMILES Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cc(C)n2)n1
Show InChI InChI=1S/C18H15FN4O2/c1-11-4-3-5-17(22-11)23-18(24)16-8-14(6-12(2)21-16)25-15-7-13(19)9-20-10-15/h3-10H,1-2H3,(H,22,23,24)
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n/an/a 9.10n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257044
PNG
(CHEMBL2386772)
Show SMILES CCc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
Show InChI InChI=1S/C18H17N5O2/c1-3-13-5-4-6-17(22-13)23-18(24)16-8-14(7-12(2)21-16)25-15-9-19-11-20-10-15/h4-11H,3H2,1-2H3,(H,22,23,24)
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n/an/a 9.30n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257044
PNG
(CHEMBL2386772)
Show SMILES CCc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
Show InChI InChI=1S/C18H17N5O2/c1-3-13-5-4-6-17(22-13)23-18(24)16-8-14(7-12(2)21-16)25-15-9-19-11-20-10-15/h4-11H,3H2,1-2H3,(H,22,23,24)
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n/an/a 9.30n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257079
PNG
(CHEMBL4100830)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C17H12ClFN4O2/c1-10-4-13(25-14-5-12(19)8-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)7-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 9.5n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257079
PNG
(CHEMBL4100830)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C17H12ClFN4O2/c1-10-4-13(25-14-5-12(19)8-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)7-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 9.60n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257082
PNG
(CHEMBL4093386)
Show SMILES Cc1csc(NC(=O)c2cc(Oc3cncc(F)c3)cc(C)n2)n1
Show InChI InChI=1S/C16H13FN4O2S/c1-9-3-12(23-13-4-11(17)6-18-7-13)5-14(19-9)15(22)21-16-20-10(2)8-24-16/h3-8H,1-2H3,(H,20,21,22)
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n/an/a 9.80n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257082
PNG
(CHEMBL4093386)
Show SMILES Cc1csc(NC(=O)c2cc(Oc3cncc(F)c3)cc(C)n2)n1
Show InChI InChI=1S/C16H13FN4O2S/c1-9-3-12(23-13-4-11(17)6-18-7-13)5-14(19-9)15(22)21-16-20-10(2)8-24-16/h3-8H,1-2H3,(H,20,21,22)
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n/an/a 10n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257045
PNG
(CHEMBL4095685)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1cccc(F)n1
Show InChI InChI=1S/C16H12FN5O2/c1-10-5-11(24-12-7-18-9-19-8-12)6-13(20-10)16(23)22-15-4-2-3-14(17)21-15/h2-9H,1H3,(H,21,22,23)
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n/an/a 11n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257045
PNG
(CHEMBL4095685)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1cccc(F)n1
Show InChI InChI=1S/C16H12FN5O2/c1-10-5-11(24-12-7-18-9-19-8-12)6-13(20-10)16(23)22-15-4-2-3-14(17)21-15/h2-9H,1H3,(H,21,22,23)
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n/an/a 11n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a 11n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a 14n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


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

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257061
PNG
(CHEMBL4062697)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1cc(F)ccn1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)8-20-9-14)7-15(22-10)17(24)23-16-6-11(18)2-3-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 19n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257061
PNG
(CHEMBL4062697)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1cc(F)ccn1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)8-20-9-14)7-15(22-10)17(24)23-16-6-11(18)2-3-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 19n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257062
PNG
(CHEMBL4103707)
Show SMILES Cc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
Show InChI InChI=1S/C17H15N5O2/c1-11-4-3-5-16(21-11)22-17(23)15-7-13(6-12(2)20-15)24-14-8-18-10-19-9-14/h3-10H,1-2H3,(H,21,22,23)
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n/an/a 20n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257062
PNG
(CHEMBL4103707)
Show SMILES Cc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
Show InChI InChI=1S/C17H15N5O2/c1-11-4-3-5-16(21-11)22-17(23)15-7-13(6-12(2)20-15)24-14-8-18-10-19-9-14/h3-10H,1-2H3,(H,21,22,23)
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n/an/a 20n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50442525
PNG
(CHEMBL2440659 | US8796295, Table 2: Compound: 1)
Show SMILES Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1
Show InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21)
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n/an/a 24n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50442525
PNG
(CHEMBL2440659 | US8796295, Table 2: Compound: 1)
Show SMILES Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1
Show InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21)
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n/an/a 24n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257083
PNG
(CHEMBL4084619)
Show SMILES CCc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cc(C)n2)n1
Show InChI InChI=1S/C19H17FN4O2/c1-3-14-5-4-6-18(23-14)24-19(25)17-9-15(7-12(2)22-17)26-16-8-13(20)10-21-11-16/h4-11H,3H2,1-2H3,(H,23,24,25)
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n/an/a 32n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257083
PNG
(CHEMBL4084619)
Show SMILES CCc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cc(C)n2)n1
Show InChI InChI=1S/C19H17FN4O2/c1-3-14-5-4-6-18(23-14)24-19(25)17-9-15(7-12(2)22-17)26-16-8-13(20)10-21-11-16/h4-11H,3H2,1-2H3,(H,23,24,25)
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n/an/a 32n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257043
PNG
(CHEMBL2386771)
Show SMILES Cc1cc(Oc2cnc(C)nc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H14FN5O2/c1-10-5-13(25-14-8-19-11(2)20-9-14)6-15(22-10)17(24)23-16-4-3-12(18)7-21-16/h3-9H,1-2H3,(H,21,23,24)
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n/an/a 33n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257043
PNG
(CHEMBL2386771)
Show SMILES Cc1cc(Oc2cnc(C)nc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H14FN5O2/c1-10-5-13(25-14-8-19-11(2)20-9-14)6-15(22-10)17(24)23-16-4-3-12(18)7-21-16/h3-9H,1-2H3,(H,21,23,24)
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n/an/a 33n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257085
PNG
(CHEMBL4070410)
Show SMILES FC(F)c1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H10F3N5O2/c17-9-1-2-14(22-5-9)24-16(25)13-4-10(3-12(23-13)15(18)19)26-11-6-20-8-21-7-11/h1-8,15H,(H,22,24,25)
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n/an/a 48n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257085
PNG
(CHEMBL4070410)
Show SMILES FC(F)c1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H10F3N5O2/c17-9-1-2-14(22-5-9)24-16(25)13-4-10(3-12(23-13)15(18)19)26-11-6-20-8-21-7-11/h1-8,15H,(H,22,24,25)
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n/an/a 48n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257060
PNG
(CHEMBL4090661)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1cc(F)ccn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)6-14(21-10)16(23)22-15-5-11(17)2-3-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a 54n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257060
PNG
(CHEMBL4090661)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1cc(F)ccn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)6-14(21-10)16(23)22-15-5-11(17)2-3-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a 54n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257040
PNG
(CHEMBL4071866)
Show SMILES Cc1csc(NC(=O)c2cc(Oc3cncc(F)c3)ccn2)n1
Show InChI InChI=1S/C15H11FN4O2S/c1-9-8-23-15(19-9)20-14(21)13-5-11(2-3-18-13)22-12-4-10(16)6-17-7-12/h2-8H,1H3,(H,19,20,21)
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n/an/a 60n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257040
PNG
(CHEMBL4071866)
Show SMILES Cc1csc(NC(=O)c2cc(Oc3cncc(F)c3)ccn2)n1
Show InChI InChI=1S/C15H11FN4O2S/c1-9-8-23-15(19-9)20-14(21)13-5-11(2-3-18-13)22-12-4-10(16)6-17-7-12/h2-8H,1H3,(H,19,20,21)
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n/an/a 60n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257081
PNG
(CHEMBL4089038)
Show SMILES Cc1csc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
Show InChI InChI=1S/C15H13N5O2S/c1-9-3-11(22-12-5-16-8-17-6-12)4-13(18-9)14(21)20-15-19-10(2)7-23-15/h3-8H,1-2H3,(H,19,20,21)
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n/an/a 98n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257081
PNG
(CHEMBL4089038)
Show SMILES Cc1csc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
Show InChI InChI=1S/C15H13N5O2S/c1-9-3-11(22-12-5-16-8-17-6-12)4-13(18-9)14(21)20-15-19-10(2)7-23-15/h3-8H,1-2H3,(H,19,20,21)
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n/an/a 98n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM107244
PNG
(US8598345, 200 | US8598345, Table 1-30/2-4)
Show SMILES Cc1csc(NC(=O)c2cc(Oc3cncnc3)ccn2)n1
Show InChI InChI=1S/C14H11N5O2S/c1-9-7-22-14(18-9)19-13(20)12-4-10(2-3-17-12)21-11-5-15-8-16-6-11/h2-8H,1H3,(H,18,19,20)
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n/an/a<100n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50257079
PNG
(CHEMBL4100830)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C17H12ClFN4O2/c1-10-4-13(25-14-5-12(19)8-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)7-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a<100n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50257041
PNG
(CHEMBL4077672)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1cccc(F)n1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-5-12(25-13-6-11(18)8-20-9-13)7-14(21-10)17(24)23-16-4-2-3-15(19)22-16/h2-9H,1H3,(H,22,23,24)
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n/an/a 100n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50442525
PNG
(CHEMBL2440659 | US8796295, Table 2: Compound: 1)
Show SMILES Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1
Show InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21)
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n/an/a<100n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257086
PNG
(CHEMBL4076802)
Show SMILES Cc1ccc(Oc2cc(C)nc(c2)C(=O)Nc2ccc(F)cn2)cn1
Show InChI InChI=1S/C18H15FN4O2/c1-11-3-5-14(10-20-11)25-15-7-12(2)22-16(8-15)18(24)23-17-6-4-13(19)9-21-17/h3-10H,1-2H3,(H,21,23,24)
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n/an/a 158n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257086
PNG
(CHEMBL4076802)
Show SMILES Cc1ccc(Oc2cc(C)nc(c2)C(=O)Nc2ccc(F)cn2)cn1
Show InChI InChI=1S/C18H15FN4O2/c1-11-3-5-14(10-20-11)25-15-7-12(2)22-16(8-15)18(24)23-17-6-4-13(19)9-21-17/h3-10H,1-2H3,(H,21,23,24)
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n/an/a 158n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM107244
PNG
(US8598345, 200 | US8598345, Table 1-30/2-4)
Show SMILES Cc1csc(NC(=O)c2cc(Oc3cncnc3)ccn2)n1
Show InChI InChI=1S/C14H11N5O2S/c1-9-7-22-14(18-9)19-13(20)12-4-10(2-3-17-12)21-11-5-15-8-16-6-11/h2-8H,1H3,(H,18,19,20)
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n/an/a 200n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM107244
PNG
(US8598345, 200 | US8598345, Table 1-30/2-4)
Show SMILES Cc1csc(NC(=O)c2cc(Oc3cncnc3)ccn2)n1
Show InChI InChI=1S/C14H11N5O2S/c1-9-7-22-14(18-9)19-13(20)12-4-10(2-3-17-12)21-11-5-15-8-16-6-11/h2-8H,1H3,(H,18,19,20)
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n/an/a 200n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
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



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50257080
PNG
(CHEMBL4096818)
Show SMILES Cc1cc(Oc2cncc(Cl)c2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H12ClFN4O2/c1-10-4-13(25-14-5-11(18)7-20-9-14)6-15(22-10)17(24)23-16-3-2-12(19)8-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 200n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257084
PNG
(CHEMBL4076952)
Show SMILES Cc1cc(Oc2cnc(nc2)C2CC2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C19H16FN5O2/c1-11-6-14(27-15-9-22-18(23-10-15)12-2-3-12)7-16(24-11)19(26)25-17-5-4-13(20)8-21-17/h4-10,12H,2-3H2,1H3,(H,21,25,26)
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n/an/a 251n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))		BDBM50257084
PNG
(CHEMBL4076952)
Show SMILES Cc1cc(Oc2cnc(nc2)C2CC2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C19H16FN5O2/c1-11-6-14(27-15-9-22-18(23-10-15)12-2-3-12)7-16(24-11)19(26)25-17-5-4-13(20)8-21-17/h4-10,12H,2-3H2,1H3,(H,21,25,26)
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n/an/a 251n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization prei...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50257063
PNG
(CHEMBL4076771)
Show SMILES Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cc(C)n2)n1
Show InChI InChI=1S/C18H15FN4O2/c1-11-4-3-5-17(22-11)23-18(24)16-8-14(6-12(2)21-16)25-15-7-13(19)9-20-10-15/h3-10H,1-2H3,(H,22,23,24)
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n/an/a 300n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50257061
PNG
(CHEMBL4062697)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1cc(F)ccn1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)8-20-9-14)7-15(22-10)17(24)23-16-6-11(18)2-3-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 400n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50257045
PNG
(CHEMBL4095685)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1cccc(F)n1
Show InChI InChI=1S/C16H12FN5O2/c1-10-5-11(24-12-7-18-9-19-8-12)6-13(20-10)16(23)22-15-4-2-3-14(17)21-15/h2-9H,1H3,(H,21,22,23)
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n/an/a 600n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50257044
PNG
(CHEMBL2386772)
Show SMILES CCc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
Show InChI InChI=1S/C18H17N5O2/c1-3-13-5-4-6-17(22-13)23-18(24)16-8-14(7-12(2)21-16)25-15-9-19-11-20-10-15/h4-11H,3H2,1-2H3,(H,22,23,24)
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n/an/a 900n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50257059
PNG
(CHEMBL4082854)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C16H12ClN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a 900n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50257063
PNG
(CHEMBL4076771)
Show SMILES Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cc(C)n2)n1
Show InChI InChI=1S/C18H15FN4O2/c1-11-4-3-5-17(22-11)23-18(24)16-8-14(6-12(2)21-16)25-15-7-13(19)9-20-10-15/h3-10H,1-2H3,(H,22,23,24)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(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 1.38E+3n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAT expressed in CHO-S cells assessed as reduction in [3H]-dopamine uptake preincubated for 20 mins followed by [3H]-...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(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 1.54E+3n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Displacement of [125I] RTI-55 from human recombinant DAT expressed in CHO-S cell membranes

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50257041
PNG
(CHEMBL4077672)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1cccc(F)n1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-5-12(25-13-6-11(18)8-20-9-13)7-14(21-10)17(24)23-16-4-2-3-15(19)22-16/h2-9H,1H3,(H,22,23,24)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50257044
PNG
(CHEMBL2386772)
Show SMILES CCc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
Show InChI InChI=1S/C18H17N5O2/c1-3-13-5-4-6-17(22-13)23-18(24)16-8-14(7-12(2)21-16)25-15-9-19-11-20-10-15/h4-11H,3H2,1-2H3,(H,22,23,24)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50257045
PNG
(CHEMBL4095685)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1cccc(F)n1
Show InChI InChI=1S/C16H12FN5O2/c1-10-5-11(24-12-7-18-9-19-8-12)6-13(20-10)16(23)22-15-4-2-3-14(17)21-15/h2-9H,1H3,(H,21,22,23)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50257079
PNG
(CHEMBL4100830)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C17H12ClFN4O2/c1-10-4-13(25-14-5-12(19)8-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)7-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins ...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50257062
PNG
(CHEMBL4103707)
Show SMILES Cc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
Show InChI InChI=1S/C17H15N5O2/c1-11-4-3-5-16(21-11)22-17(23)15-7-13(6-12(2)20-15)24-14-8-18-10-19-9-14/h3-10H,1-2H3,(H,21,22,23)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins measured after 8 mins in presence or absence of...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50257080
PNG
(CHEMBL4096818)
Show SMILES Cc1cc(Oc2cncc(Cl)c2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H12ClFN4O2/c1-10-4-13(25-14-5-11(18)7-20-9-14)6-15(22-10)17(24)23-16-3-2-12(19)8-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 3.80E+3n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins ...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50257062
PNG
(CHEMBL4103707)
Show SMILES Cc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
Show InChI InChI=1S/C17H15N5O2/c1-11-4-3-5-16(21-11)22-17(23)15-7-13(6-12(2)20-15)24-14-8-18-10-19-9-14/h3-10H,1-2H3,(H,21,22,23)
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n/an/a 4.10E+3n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
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



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins ...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
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



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50257061
PNG
(CHEMBL4062697)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1cc(F)ccn1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)8-20-9-14)7-15(22-10)17(24)23-16-6-11(18)2-3-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 5.70E+3n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50257060
PNG
(CHEMBL4090661)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1cc(F)ccn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)6-14(21-10)16(23)22-15-5-11(17)2-3-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50257041
PNG
(CHEMBL4077672)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1cccc(F)n1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-5-12(25-13-6-11(18)8-20-9-13)7-14(21-10)17(24)23-16-4-2-3-15(19)22-16/h2-9H,1H3,(H,22,23,24)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins ...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50257059
PNG
(CHEMBL4082854)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C16H12ClN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a 1.21E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50257059
PNG
(CHEMBL4082854)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C16H12ClN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a 1.64E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins ...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50257080
PNG
(CHEMBL4096818)
Show SMILES Cc1cc(Oc2cncc(Cl)c2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H12ClFN4O2/c1-10-4-13(25-14-5-11(18)7-20-9-14)6-15(22-10)17(24)23-16-3-2-12(19)8-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 2.15E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50257061
PNG
(CHEMBL4062697)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1cc(F)ccn1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)8-20-9-14)7-15(22-10)17(24)23-16-6-11(18)2-3-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 2.74E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins ...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a 2.99E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 15 mins measured after 8 mins in presence or absence of...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50257043
PNG
(CHEMBL2386771)
Show SMILES Cc1cc(Oc2cnc(C)nc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H14FN5O2/c1-10-5-13(25-14-8-19-11(2)20-9-14)6-15(22-10)17(24)23-16-4-3-12(18)7-21-16/h3-9H,1-2H3,(H,21,23,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins ...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using (R)-bufuralol as substrate preincubated for 15 mins measured after 8 mins in presence or absence...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50257061
PNG
(CHEMBL4062697)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1cc(F)ccn1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)8-20-9-14)7-15(22-10)17(24)23-16-6-11(18)2-3-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using (R)-bufuralol as substrate preincubated for 15 mins measured after 8 mins in presence or absence...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50257079
PNG
(CHEMBL4100830)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C17H12ClFN4O2/c1-10-4-13(25-14-5-12(19)8-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)7-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using (R)-bufuralol as substrate preincubated for 15 mins measured after 8 mins in presence or absence...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50257045
PNG
(CHEMBL4095685)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1cccc(F)n1
Show InChI InChI=1S/C16H12FN5O2/c1-10-5-11(24-12-7-18-9-19-8-12)6-13(20-10)16(23)22-15-4-2-3-14(17)21-15/h2-9H,1H3,(H,21,22,23)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins ...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50257060
PNG
(CHEMBL4090661)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1cc(F)ccn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)6-14(21-10)16(23)22-15-5-11(17)2-3-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins ...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50257060
PNG
(CHEMBL4090661)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1cc(F)ccn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)6-14(21-10)16(23)22-15-5-11(17)2-3-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using (R)-bufuralol as substrate preincubated for 15 mins measured after 8 mins in presence or absence...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50257062
PNG
(CHEMBL4103707)
Show SMILES Cc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
Show InChI InChI=1S/C17H15N5O2/c1-11-4-3-5-16(21-11)22-17(23)15-7-13(6-12(2)20-15)24-14-8-18-10-19-9-14/h3-10H,1-2H3,(H,21,22,23)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using (R)-bufuralol as substrate preincubated for 15 mins measured after 8 mins in presence or absence...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50257059
PNG
(CHEMBL4082854)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C16H12ClN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using (R)-bufuralol as substrate preincubated for 15 mins measured after 8 mins in presence or absence...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50257062
PNG
(CHEMBL4103707)
Show SMILES Cc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
Show InChI InChI=1S/C17H15N5O2/c1-11-4-3-5-16(21-11)22-17(23)15-7-13(6-12(2)20-15)24-14-8-18-10-19-9-14/h3-10H,1-2H3,(H,21,22,23)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins ...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
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



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using (R)-bufuralol as substrate preincubated for 15 mins measured after 8 mins in presence or absence...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50257079
PNG
(CHEMBL4100830)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C17H12ClFN4O2/c1-10-4-13(25-14-5-12(19)8-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)7-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50257043
PNG
(CHEMBL2386771)
Show SMILES Cc1cc(Oc2cnc(C)nc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H14FN5O2/c1-10-5-13(25-14-8-19-11(2)20-9-14)6-15(22-10)17(24)23-16-4-3-12(18)7-21-16/h3-9H,1-2H3,(H,21,23,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50257063
PNG
(CHEMBL4076771)
Show SMILES Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cc(C)n2)n1
Show InChI InChI=1S/C18H15FN4O2/c1-11-4-3-5-17(22-11)23-18(24)16-8-14(6-12(2)21-16)25-15-7-13(19)9-20-10-15/h3-10H,1-2H3,(H,22,23,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins ...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50257044
PNG
(CHEMBL2386772)
Show SMILES CCc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
Show InChI InChI=1S/C18H17N5O2/c1-3-13-5-4-6-17(22-13)23-18(24)16-8-14(7-12(2)21-16)25-15-9-19-11-20-10-15/h4-11H,3H2,1-2H3,(H,22,23,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins ...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50257045
PNG
(CHEMBL4095685)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1cccc(F)n1
Show InChI InChI=1S/C16H12FN5O2/c1-10-5-11(24-12-7-18-9-19-8-12)6-13(20-10)16(23)22-15-4-2-3-14(17)21-15/h2-9H,1H3,(H,21,22,23)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using (R)-bufuralol as substrate preincubated for 15 mins measured after 8 mins in presence or absence...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50257063
PNG
(CHEMBL4076771)
Show SMILES Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cc(C)n2)n1
Show InChI InChI=1S/C18H15FN4O2/c1-11-4-3-5-17(22-11)23-18(24)16-8-14(6-12(2)21-16)25-15-7-13(19)9-20-10-15/h3-10H,1-2H3,(H,22,23,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using (R)-bufuralol as substrate preincubated for 15 mins measured after 8 mins in presence or absence...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50257060
PNG
(CHEMBL4090661)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1cc(F)ccn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)6-14(21-10)16(23)22-15-5-11(17)2-3-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50257080
PNG
(CHEMBL4096818)
Show SMILES Cc1cc(Oc2cncc(Cl)c2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H12ClFN4O2/c1-10-4-13(25-14-5-11(18)7-20-9-14)6-15(22-10)17(24)23-16-3-2-12(19)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



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using (R)-bufuralol as substrate preincubated for 15 mins measured after 8 mins in presence or absence...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins ...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50257044
PNG
(CHEMBL2386772)
Show SMILES CCc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
Show InChI InChI=1S/C18H17N5O2/c1-3-13-5-4-6-17(22-13)23-18(24)16-8-14(7-12(2)21-16)25-15-9-19-11-20-10-15/h4-11H,3H2,1-2H3,(H,22,23,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using (R)-bufuralol as substrate preincubated for 15 mins measured after 8 mins in presence or absence...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50257043
PNG
(CHEMBL2386771)
Show SMILES Cc1cc(Oc2cnc(C)nc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H14FN5O2/c1-10-5-13(25-14-8-19-11(2)20-9-14)6-15(22-10)17(24)23-16-4-3-12(18)7-21-16/h3-9H,1-2H3,(H,21,23,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50257043
PNG
(CHEMBL2386771)
Show SMILES Cc1cc(Oc2cnc(C)nc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H14FN5O2/c1-10-5-13(25-14-8-19-11(2)20-9-14)6-15(22-10)17(24)23-16-4-3-12(18)7-21-16/h3-9H,1-2H3,(H,21,23,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using (R)-bufuralol as substrate preincubated for 15 mins measured after 8 mins in presence or absence...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50257041
PNG
(CHEMBL4077672)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1cccc(F)n1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-5-12(25-13-6-11(18)8-20-9-13)7-14(21-10)17(24)23-16-4-2-3-15(19)22-16/h2-9H,1H3,(H,22,23,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using (R)-bufuralol as substrate preincubated for 15 mins measured after 8 mins in presence or absence...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a 7.36E+4n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by automated patch clamp assay

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.5 at tonic phase expressed in CHO cells by automated patch clamp assay

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C/L-type calcium channel subunit beta-2/calcium channel subunit alpha-2/delta-1


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of human Cav1.2/beta2/alpha2delta1 expressed in CHO cells by automated patch clamp assay

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.5 at tonic phase expressed in CHO cells by automated patch clamp assay

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Inward rectifier potassium channel 2


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of human Kir2.1 expressed in CHO cells by automated patch clamp assay

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of human HCN4 expressed in CHO cells by automated patch clamp assay

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily A member 5


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of human Kv1.5 expressed in CHO cells by automated patch clamp assay

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of human HCN2 expressed in CHO cells by automated patch clamp assay

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Kv channel-interacting protein 2/Potassium voltage-gated channel subfamily D member 3


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of human Kv4.3/human KChIP2.2 expressed in CHO cells by automated patch clamp assay

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Voltage-dependent T-type calcium channel subunit alpha-1H


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of human Cav3.2 expressed in CHO cells by automated patch clamp assay

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a 1.06E+5n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate preincubated for 15 mins measured after 8 mins in presence or abse...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 15 mins measured after 8 mins in presence or absence of ...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using (R)-bufuralol as substrate preincubated for 15 mins measured after 8 mins in presence or absence...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 15 mins measured after 8 mins in presence or absence ...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 15 mins measured after 8 mins in presence or absence o...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50257064
PNG
(CHEMBL2386850)
Show SMILES Cc1cc(Oc2cncnc2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes using efavirenz as substrate preincubated for 15 mins measured after 8 mins in presence or absence of ...

J Med Chem 60: 5072-5085 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%