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Compile Data Set for Download or QSAR

Found 109 hits with Last Name = 'van dijck' and Initial = 'k'   
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
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50454647
PNG
(CHEMBL4209700)
Show SMILES CCCCNc1nc(N)nc2cccc(OCc3ccccc3)c12
Show InChI InChI=1S/C19H22N4O/c1-2-3-12-21-18-17-15(22-19(20)23-18)10-7-11-16(17)24-13-14-8-5-4-6-9-14/h4-11H,2-3,12-13H2,1H3,(H3,20,21,22,23)
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n/an/a 300n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50281371
PNG
(CHEMBL4171368)
Show SMILES CCC[C@@H](CCO)Nc1nc(N)nc2cc(OC)ccc12 |r|
Show InChI InChI=1S/C15H22N4O2/c1-3-4-10(7-8-20)17-14-12-6-5-11(21-2)9-13(12)18-15(16)19-14/h5-6,9-10,20H,3-4,7-8H2,1-2H3,(H3,16,17,18,19)/t10-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50281369
PNG
(CHEMBL4162750)
Show SMILES CCCC[C@@H](CCO)Nc1nc(N)nc2cccc(C)c12 |r|
Show InChI InChI=1S/C16H24N4O/c1-3-4-7-12(9-10-21)18-15-14-11(2)6-5-8-13(14)19-16(17)20-15/h5-6,8,12,21H,3-4,7,9-10H2,1-2H3,(H3,17,18,19,20)/t12-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50454641
PNG
(CHEMBL4206363)
Show SMILES CCCCNc1nc(N)nc2cccc(OCc3cccnc3)c12
Show InChI InChI=1S/C18H21N5O/c1-2-3-10-21-17-16-14(22-18(19)23-17)7-4-8-15(16)24-12-13-6-5-9-20-11-13/h4-9,11H,2-3,10,12H2,1H3,(H3,19,21,22,23)
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n/an/a 900n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50467028
PNG
(CHEMBL4281089)
Show SMILES CCCCNc1nc(N)nc2CCN(Cc12)C(=O)c1cccs1
Show InChI InChI=1S/C16H21N5OS/c1-2-3-7-18-14-11-10-21(15(22)13-5-4-9-23-13)8-6-12(11)19-16(17)20-14/h4-5,9H,2-3,6-8,10H2,1H3,(H3,17,18,19,20)
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n/an/a 900n/an/an/an/an/an/a



Janssen Infectious Diseases

Curated by ChEMBL


Assay Description
Displacement of 3H-dofetilide from human ERG

Bioorg Med Chem Lett 28: 3216-3221 (2018)


Article DOI: 10.1016/j.bmcl.2018.08.015
BindingDB Entry DOI: 10.7270/Q26Q20Z1
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50467029
PNG
(CHEMBL4285364)
Show SMILES CCCCNc1nc(N)nc2CCN(Cc12)C(=O)c1csc(C)n1
Show InChI InChI=1S/C16H22N6OS/c1-3-4-6-18-14-11-8-22(7-5-12(11)20-16(17)21-14)15(23)13-9-24-10(2)19-13/h9H,3-8H2,1-2H3,(H3,17,18,20,21)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Janssen Infectious Diseases

Curated by ChEMBL


Assay Description
Displacement of 3H-dofetilide from human ERG

Bioorg Med Chem Lett 28: 3216-3221 (2018)


Article DOI: 10.1016/j.bmcl.2018.08.015
BindingDB Entry DOI: 10.7270/Q26Q20Z1
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50454640
PNG
(CHEMBL4218074)
Show SMILES CCCCNc1nc(N)nc2cccc(OCc3ccccn3)c12
Show InChI InChI=1S/C18H21N5O/c1-2-3-10-21-17-16-14(22-18(19)23-17)8-6-9-15(16)24-12-13-7-4-5-11-20-13/h4-9,11H,2-3,10,12H2,1H3,(H3,19,21,22,23)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50281371
PNG
(CHEMBL4171368)
Show SMILES CCC[C@@H](CCO)Nc1nc(N)nc2cc(OC)ccc12 |r|
Show InChI InChI=1S/C15H22N4O2/c1-3-4-10(7-8-20)17-14-12-6-5-11(21-2)9-13(12)18-15(16)19-14/h5-6,9-10,20H,3-4,7-8H2,1-2H3,(H3,16,17,18,19)/t10-/m0/s1
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n/an/a 1.78E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of 5-HT2A receptor (unknown origin)

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50281374
PNG
(CHEMBL4160103)
Show SMILES CCCC[C@@H](CCO)Nc1nc(N)nc2cc(C)ccc12 |r|
Show InChI InChI=1S/C16H24N4O/c1-3-4-5-12(8-9-21)18-15-13-7-6-11(2)10-14(13)19-16(17)20-15/h6-7,10,12,21H,3-5,8-9H2,1-2H3,(H3,17,18,19,20)/t12-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50281371
PNG
(CHEMBL4171368)
Show SMILES CCC[C@@H](CCO)Nc1nc(N)nc2cc(OC)ccc12 |r|
Show InChI InChI=1S/C15H22N4O2/c1-3-4-10(7-8-20)17-14-12-6-5-11(21-2)9-13(12)18-15(16)19-14/h5-6,9-10,20H,3-4,7-8H2,1-2H3,(H3,16,17,18,19)/t10-/m0/s1
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n/an/a 2.34E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of adenosine A1 receptor (unknown origin)

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50281377
PNG
(CHEMBL4170169)
Show SMILES CCCC[C@@H](CCO)Nc1nc(N)nc2ccccc12 |r|
Show InChI InChI=1S/C15H22N4O/c1-2-3-6-11(9-10-20)17-14-12-7-4-5-8-13(12)18-15(16)19-14/h4-5,7-8,11,20H,2-3,6,9-10H2,1H3,(H3,16,17,18,19)/t11-/m0/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50454639
PNG
(CHEMBL4208231)
Show SMILES CCCCNc1nc(N)nc2cccc(OCc3ccccc3OC)c12
Show InChI InChI=1S/C20H24N4O2/c1-3-4-12-22-19-18-15(23-20(21)24-19)9-7-11-17(18)26-13-14-8-5-6-10-16(14)25-2/h5-11H,3-4,12-13H2,1-2H3,(H3,21,22,23,24)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50281375
PNG
(CHEMBL4166919)
Show SMILES CCCC[C@@H](CCO)Nc1nc(N)nc2cc(OC)ccc12 |r|
Show InChI InChI=1S/C16H24N4O2/c1-3-4-5-11(8-9-21)18-15-13-7-6-12(22-2)10-14(13)19-16(17)20-15/h6-7,10-11,21H,3-5,8-9H2,1-2H3,(H3,17,18,19,20)/t11-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50454646
PNG
(CHEMBL4205861)
Show SMILES CCCCNc1nc(N)nc2cccc(OCc3nccc(OC)c3OC)c12
Show InChI InChI=1S/C20H25N5O3/c1-4-5-10-23-19-17-13(24-20(21)25-19)7-6-8-15(17)28-12-14-18(27-3)16(26-2)9-11-22-14/h6-9,11H,4-5,10,12H2,1-3H3,(H3,21,23,24,25)
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n/an/a 4.10E+3n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50454637
PNG
(CHEMBL4213155)
Show SMILES CCCCNc1nc(N)nc2cccc(OCc3ccc(CO)cc3OC)c12
Show InChI InChI=1S/C21H26N4O3/c1-3-4-10-23-20-19-16(24-21(22)25-20)6-5-7-17(19)28-13-15-9-8-14(12-26)11-18(15)27-2/h5-9,11,26H,3-4,10,12-13H2,1-2H3,(H3,22,23,24,25)
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n/an/a 4.40E+3n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50281384
PNG
(CHEMBL4170320)
Show SMILES CCCC[C@@H](CCO)Nc1nc(N)nc2c(F)cccc12 |r|
Show InChI InChI=1S/C15H21FN4O/c1-2-3-5-10(8-9-21)18-14-11-6-4-7-12(16)13(11)19-15(17)20-14/h4,6-7,10,21H,2-3,5,8-9H2,1H3,(H3,17,18,19,20)/t10-/m0/s1
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n/an/a 4.47E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50281383
PNG
(CHEMBL4163469)
Show SMILES CCCC[C@@H](CCO)Nc1nc(N)nc2cc(F)ccc12 |r|
Show InChI InChI=1S/C15H21FN4O/c1-2-3-4-11(7-8-21)18-14-12-6-5-10(16)9-13(12)19-15(17)20-14/h5-6,9,11,21H,2-4,7-8H2,1H3,(H3,17,18,19,20)/t11-/m0/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50454637
PNG
(CHEMBL4213155)
Show SMILES CCCCNc1nc(N)nc2cccc(OCc3ccc(CO)cc3OC)c12
Show InChI InChI=1S/C21H26N4O3/c1-3-4-10-23-20-19-16(24-21(22)25-20)6-5-7-17(19)28-13-15-9-8-14(12-26)11-18(15)27-2/h5-9,11,26H,3-4,10,12-13H2,1-2H3,(H3,22,23,24,25)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50281380
PNG
(CHEMBL4174506)
Show SMILES CCCC[C@@H](CCO)Nc1nc(N)nc2ccc(C)cc12 |r|
Show InChI InChI=1S/C16H24N4O/c1-3-4-5-12(8-9-21)18-15-13-10-11(2)6-7-14(13)19-16(17)20-15/h6-7,10,12,21H,3-5,8-9H2,1-2H3,(H3,17,18,19,20)/t12-/m0/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50281378
PNG
(CHEMBL4175502)
Show SMILES CCC[C@@H](CCO)Nc1nc(N)nc2cccc(C)c12 |r|
Show InChI InChI=1S/C15H22N4O/c1-3-5-11(8-9-20)17-14-13-10(2)6-4-7-12(13)18-15(16)19-14/h4,6-7,11,20H,3,5,8-9H2,1-2H3,(H3,16,17,18,19)/t11-/m0/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50454643
PNG
(CHEMBL4218623)
Show SMILES CCCCNc1nc(N)nc2cccc(C(=O)N(C)Cc3ccccc3)c12
Show InChI InChI=1S/C21H25N5O/c1-3-4-13-23-19-18-16(11-8-12-17(18)24-21(22)25-19)20(27)26(2)14-15-9-6-5-7-10-15/h5-12H,3-4,13-14H2,1-2H3,(H3,22,23,24,25)
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n/an/a 5.60E+3n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50454647
PNG
(CHEMBL4209700)
Show SMILES CCCCNc1nc(N)nc2cccc(OCc3ccccc3)c12
Show InChI InChI=1S/C19H22N4O/c1-2-3-12-21-18-17-15(22-19(20)23-18)10-7-11-16(17)24-13-14-8-5-4-6-9-14/h4-11H,2-3,12-13H2,1H3,(H3,20,21,22,23)
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n/an/a 5.70E+3n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50281376
PNG
(CHEMBL4174813)
Show SMILES CCC[C@@H](CCO)Nc1nc(N)nc2c(F)cccc12 |r|
Show InChI InChI=1S/C14H19FN4O/c1-2-4-9(7-8-20)17-13-10-5-3-6-11(15)12(10)18-14(16)19-13/h3,5-6,9,20H,2,4,7-8H2,1H3,(H3,16,17,18,19)/t9-/m0/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))		BDBM50281371
PNG
(CHEMBL4171368)
Show SMILES CCC[C@@H](CCO)Nc1nc(N)nc2cc(OC)ccc12 |r|
Show InChI InChI=1S/C15H22N4O2/c1-3-4-10(7-8-20)17-14-12-6-5-11(21-2)9-13(12)18-15(16)19-14/h5-6,9-10,20H,3-4,7-8H2,1-2H3,(H3,16,17,18,19)/t10-/m0/s1
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n/an/a 5.75E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of dopamine D1 receptor (unknown origin)

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50281381
PNG
(CHEMBL4159383)
Show SMILES CCCC[C@@H](CCO)Nc1nc(N)nc2ccc(F)cc12 |r|
Show InChI InChI=1S/C15H21FN4O/c1-2-3-4-11(7-8-21)18-14-12-9-10(16)5-6-13(12)19-15(17)20-14/h5-6,9,11,21H,2-4,7-8H2,1H3,(H3,17,18,19,20)/t11-/m0/s1
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n/an/a 5.80E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50281386
PNG
(CHEMBL4176397)
Show SMILES CCCC[C@@H](CCO)Nc1nc(N)nc2ccc(OC)cc12 |r|
Show InChI InChI=1S/C16H24N4O2/c1-3-4-5-11(8-9-21)18-15-13-10-12(22-2)6-7-14(13)19-16(17)20-15/h6-7,10-11,21H,3-5,8-9H2,1-2H3,(H3,17,18,19,20)/t11-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50454642
PNG
(CHEMBL4213687)
Show SMILES CCCCNc1nc(N)nc2cccc(C(=O)NCc3ccccc3)c12
Show InChI InChI=1S/C20H23N5O/c1-2-3-12-22-18-17-15(10-7-11-16(17)24-20(21)25-18)19(26)23-13-14-8-5-4-6-9-14/h4-11H,2-3,12-13H2,1H3,(H,23,26)(H3,21,22,24,25)
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n/an/a 6.60E+3n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50454641
PNG
(CHEMBL4206363)
Show SMILES CCCCNc1nc(N)nc2cccc(OCc3cccnc3)c12
Show InChI InChI=1S/C18H21N5O/c1-2-3-10-21-17-16-14(22-18(19)23-17)7-4-8-15(16)24-12-13-6-5-9-20-11-13/h4-9,11H,2-3,10,12H2,1H3,(H3,19,21,22,23)
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n/an/a 6.70E+3n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50281372
PNG
(CHEMBL4162255)
Show SMILES CCC[C@@H](CCO)Nc1nc(N)nc2ccccc12 |r|
Show InChI InChI=1S/C14H20N4O/c1-2-5-10(8-9-19)16-13-11-6-3-4-7-12(11)17-14(15)18-13/h3-4,6-7,10,19H,2,5,8-9H2,1H3,(H3,15,16,17,18)/t10-/m0/s1
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n/an/a 6.80E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50467033
PNG
(CHEMBL4279547)
Show SMILES CCCC[C@@H](CCO)Nc1nc(N)nc2CCN(Cc12)C(=O)c1cccs1 |r|
Show InChI InChI=1S/C19H27N5O2S/c1-2-3-5-13(8-10-25)21-17-14-12-24(18(26)16-6-4-11-27-16)9-7-15(14)22-19(20)23-17/h4,6,11,13,25H,2-3,5,7-10,12H2,1H3,(H3,20,21,22,23)/t13-/m0/s1
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n/an/a 6.90E+3n/an/an/an/an/an/a



Janssen Infectious Diseases

Curated by ChEMBL


Assay Description
Displacement of 3H-dofetilide from human ERG

Bioorg Med Chem Lett 28: 3216-3221 (2018)


Article DOI: 10.1016/j.bmcl.2018.08.015
BindingDB Entry DOI: 10.7270/Q26Q20Z1
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50281373
PNG
(CHEMBL4176810)
Show SMILES CCC[C@@H](CCO)Nc1nc(N)nc2ccc(C)cc12 |r|
Show InChI InChI=1S/C15H22N4O/c1-3-4-11(7-8-20)17-14-12-9-10(2)5-6-13(12)18-15(16)19-14/h5-6,9,11,20H,3-4,7-8H2,1-2H3,(H3,16,17,18,19)/t11-/m0/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50467030
PNG
(CHEMBL4290212)
Show SMILES CCC[C@@H](CCO)Nc1nc(N)nc2CCN(Cc12)C(=O)c1cccs1 |r|
Show InChI InChI=1S/C18H25N5O2S/c1-2-4-12(7-9-24)20-16-13-11-23(17(25)15-5-3-10-26-15)8-6-14(13)21-18(19)22-16/h3,5,10,12,24H,2,4,6-9,11H2,1H3,(H3,19,20,21,22)/t12-/m0/s1
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n/an/a 7.60E+3n/an/an/an/an/an/a



Janssen Infectious Diseases

Curated by ChEMBL


Assay Description
Displacement of 3H-dofetilide from human ERG

Bioorg Med Chem Lett 28: 3216-3221 (2018)


Article DOI: 10.1016/j.bmcl.2018.08.015
BindingDB Entry DOI: 10.7270/Q26Q20Z1
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50454648
PNG
(CHEMBL4210732)
Show SMILES CCCCNc1nc(N)nc2cccc(C(=O)NC)c12
Show InChI InChI=1S/C14H19N5O/c1-3-4-8-17-12-11-9(13(20)16-2)6-5-7-10(11)18-14(15)19-12/h5-7H,3-4,8H2,1-2H3,(H,16,20)(H3,15,17,18,19)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50281382
PNG
(CHEMBL4168533)
Show SMILES CCC[C@@H](CCO)Nc1nc(N)nc2cc(C)ccc12 |r|
Show InChI InChI=1S/C15H22N4O/c1-3-4-11(7-8-20)17-14-12-6-5-10(2)9-13(12)18-15(16)19-14/h5-6,9,11,20H,3-4,7-8H2,1-2H3,(H3,16,17,18,19)/t11-/m0/s1
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n/an/a 8.10E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50454643
PNG
(CHEMBL4218623)
Show SMILES CCCCNc1nc(N)nc2cccc(C(=O)N(C)Cc3ccccc3)c12
Show InChI InChI=1S/C21H25N5O/c1-3-4-13-23-19-18-16(11-8-12-17(18)24-21(22)25-19)20(27)26(2)14-15-9-6-5-7-10-15/h5-12H,3-4,13-14H2,1-2H3,(H3,22,23,24,25)
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n/an/a 8.50E+3n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50281385
PNG
(CHEMBL4173454)
Show SMILES CCC[C@@H](CCO)Nc1nc(N)nc2cccc(F)c12 |r|
Show InChI InChI=1S/C14H19FN4O/c1-2-4-9(7-8-20)17-13-12-10(15)5-3-6-11(12)18-14(16)19-13/h3,5-6,9,20H,2,4,7-8H2,1H3,(H3,16,17,18,19)/t9-/m0/s1
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n/an/a 8.90E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50281370
PNG
(CHEMBL4168028)
Show SMILES CCC[C@@H](CCO)Nc1nc(N)nc2cc(F)ccc12 |r|
Show InChI InChI=1S/C14H19FN4O/c1-2-3-10(6-7-20)17-13-11-5-4-9(15)8-12(11)18-14(16)19-13/h4-5,8,10,20H,2-3,6-7H2,1H3,(H3,16,17,18,19)/t10-/m0/s1
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n/an/a 9.10E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50281387
PNG
(CHEMBL4166593)
Show SMILES CCC[C@@H](CCO)Nc1nc(N)nc2ccc(F)cc12 |r|
Show InChI InChI=1S/C14H19FN4O/c1-2-3-10(6-7-20)17-13-11-8-9(15)4-5-12(11)18-14(16)19-13/h4-5,8,10,20H,2-3,6-7H2,1H3,(H3,16,17,18,19)/t10-/m0/s1
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n/an/a 9.30E+3n/an/an/an/an/an/a



Janssen Infectious Diseases-Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method

J Med Chem 61: 6236-6246 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00643
BindingDB Entry DOI: 10.7270/Q2057JFF
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50454646
PNG
(CHEMBL4205861)
Show SMILES CCCCNc1nc(N)nc2cccc(OCc3nccc(OC)c3OC)c12
Show InChI InChI=1S/C20H25N5O3/c1-4-5-10-23-19-17-13(24-20(21)25-19)7-6-8-15(17)28-12-14-18(27-3)16(26-2)9-11-22-14/h6-9,11H,4-5,10,12H2,1-3H3,(H3,21,23,24,25)
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n/an/a 9.90E+3n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50454636
PNG
(CHEMBL4209289)
Show SMILES CCCCNc1nc(N)nc2cccc(C(=O)NC(C)C)c12
Show InChI InChI=1S/C16H23N5O/c1-4-5-9-18-14-13-11(15(22)19-10(2)3)7-6-8-12(13)20-16(17)21-14/h6-8,10H,4-5,9H2,1-3H3,(H,19,22)(H3,17,18,20,21)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50454637
PNG
(CHEMBL4213155)
Show SMILES CCCCNc1nc(N)nc2cccc(OCc3ccc(CO)cc3OC)c12
Show InChI InChI=1S/C21H26N4O3/c1-3-4-10-23-20-19-16(24-21(22)25-20)6-5-7-17(19)28-13-15-9-8-14(12-26)11-18(15)27-2/h5-9,11,26H,3-4,10,12-13H2,1-2H3,(H3,22,23,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50454636
PNG
(CHEMBL4209289)
Show SMILES CCCCNc1nc(N)nc2cccc(C(=O)NC(C)C)c12
Show InChI InChI=1S/C16H23N5O/c1-4-5-9-18-14-13-11(15(22)19-10(2)3)7-6-8-12(13)20-16(17)21-14/h6-8,10H,4-5,9H2,1-3H3,(H,19,22)(H3,17,18,20,21)
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Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50454638
PNG
(CHEMBL4207296)
Show SMILES CCCCNc1nc(N)nc2cccc(C(=O)N[C@@H](C)c3ccccc3)c12 |r|
Show InChI InChI=1S/C21H25N5O/c1-3-4-13-23-19-18-16(11-8-12-17(18)25-21(22)26-19)20(27)24-14(2)15-9-6-5-7-10-15/h5-12,14H,3-4,13H2,1-2H3,(H,24,27)(H3,22,23,25,26)/t14-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50454639
PNG
(CHEMBL4208231)
Show SMILES CCCCNc1nc(N)nc2cccc(OCc3ccccc3OC)c12
Show InChI InChI=1S/C20H24N4O2/c1-3-4-12-22-19-18-15(23-20(21)24-19)9-7-11-17(18)26-13-14-8-5-6-10-16(14)25-2/h5-11H,3-4,12-13H2,1-2H3,(H3,21,22,23,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50454640
PNG
(CHEMBL4218074)
Show SMILES CCCCNc1nc(N)nc2cccc(OCc3ccccn3)c12
Show InChI InChI=1S/C18H21N5O/c1-2-3-10-21-17-16-14(22-18(19)23-17)8-6-9-15(16)24-12-13-7-4-5-11-20-13/h4-9,11H,2-3,10,12H2,1H3,(H3,19,21,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50454642
PNG
(CHEMBL4213687)
Show SMILES CCCCNc1nc(N)nc2cccc(C(=O)NCc3ccccc3)c12
Show InChI InChI=1S/C20H23N5O/c1-2-3-12-22-18-17-15(10-7-11-16(17)24-20(21)25-18)19(26)23-13-14-8-5-4-6-9-14/h4-11H,2-3,12-13H2,1H3,(H,23,26)(H3,21,22,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50454644
PNG
(CHEMBL4202404)
Show SMILES CCCCNc1nc(N)nc2cccc(C(=O)N[C@H](C)c3ccccc3)c12 |r|
Show InChI InChI=1S/C21H25N5O/c1-3-4-13-23-19-18-16(11-8-12-17(18)25-21(22)26-19)20(27)24-14(2)15-9-6-5-7-10-15/h5-12,14H,3-4,13H2,1-2H3,(H,24,27)(H3,22,23,25,26)/t14-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50454637
PNG
(CHEMBL4213155)
Show SMILES CCCCNc1nc(N)nc2cccc(OCc3ccc(CO)cc3OC)c12
Show InChI InChI=1S/C21H26N4O3/c1-3-4-10-23-20-19-16(24-21(22)25-20)6-5-7-17(19)28-13-15-9-8-14(12-26)11-18(15)27-2/h5-9,11,26H,3-4,10,12-13H2,1-2H3,(H3,22,23,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50454642
PNG
(CHEMBL4213687)
Show SMILES CCCCNc1nc(N)nc2cccc(C(=O)NCc3ccccc3)c12
Show InChI InChI=1S/C20H23N5O/c1-2-3-12-22-18-17-15(10-7-11-16(17)24-20(21)25-18)19(26)23-13-14-8-5-4-6-9-14/h4-11H,2-3,12-13H2,1H3,(H,23,26)(H3,21,22,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50454643
PNG
(CHEMBL4218623)
Show SMILES CCCCNc1nc(N)nc2cccc(C(=O)N(C)Cc3ccccc3)c12
Show InChI InChI=1S/C21H25N5O/c1-3-4-13-23-19-18-16(11-8-12-17(18)24-21(22)25-19)20(27)26(2)14-15-9-6-5-7-10-15/h5-12H,3-4,13-14H2,1-2H3,(H3,22,23,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Infectious Diseases Diagnostics BVBA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem Lett 28: 711-719 (2018)


Article DOI: 10.1016/j.bmcl.2018.01.014
BindingDB Entry DOI: 10.7270/Q2K35X8K
More data for this
Ligand-Target Pair
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