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PubMed code 26355532

Compile data set for download or QSAR
Found 18 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
Translocator protein


(Rattus norvegicus (rat))		BDBM22032
PNG
(1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoq...)
Show SMILES CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
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n/an/a 12n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in Sprague-Dawley rat cerebral cortex membrane by radiometric competitive assay

Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50121975
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15|
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate addition

Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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n/an/a 40n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate addition

Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate addition

Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50090677
PNG
(4-Amino-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfon...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccc1
Show InChI InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2
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n/an/a 80n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate addition

Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 |c:10|
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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n/an/a 194n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in Sprague-Dawley rat cerebral cortex membrane by radiometric competitive assay

Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50236897
PNG
(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)
Show SMILES Cc1nc2n(Cc3ccco3)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)
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n/an/a 300n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate addition

Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50130509
PNG
(CHEMBL3634097)
Show SMILES Clc1ccc(NC(=O)Nc2cc3ncncc3cc2OCc2ccccc2Cl)cc1Cl
Show InChI InChI=1S/C22H15Cl3N4O2/c23-16-4-2-1-3-13(16)11-31-21-7-14-10-26-12-27-19(14)9-20(21)29-22(30)28-15-5-6-17(24)18(25)8-15/h1-10,12H,11H2,(H2,28,29,30)
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n/an/a 447n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in Sprague-Dawley rat cerebral cortex membrane by radiometric competitive assay

Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50130506
PNG
(CHEMBL3634110)
Show SMILES Fc1cccc(COc2cc3cncnc3cc2NC(=O)Nc2cccc3ccccc23)c1
Show InChI InChI=1S/C26H19FN4O2/c27-20-8-3-5-17(11-20)15-33-25-12-19-14-28-16-29-23(19)13-24(25)31-26(32)30-22-10-4-7-18-6-1-2-9-21(18)22/h1-14,16H,15H2,(H2,30,31,32)
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n/an/a 703n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in Sprague-Dawley rat cerebral cortex membrane by radiometric competitive assay

Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50130505
PNG
(CHEMBL3634101)
Show SMILES Clc1cccc(COc2cc3cncnc3cc2NC(=O)Nc2cccc3ccccc23)c1
Show InChI InChI=1S/C26H19ClN4O2/c27-20-8-3-5-17(11-20)15-33-25-12-19-14-28-16-29-23(19)13-24(25)31-26(32)30-22-10-4-7-18-6-1-2-9-21(18)22/h1-14,16H,15H2,(H2,30,31,32)
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n/an/a 722n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in Sprague-Dawley rat cerebral cortex membrane by radiometric competitive assay

Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50130507
PNG
(CHEMBL3634109)
Show SMILES Fc1cccc(COc2cc3cncnc3cc2NC(=O)Nc2ccc(Cl)c(Cl)c2)c1
Show InChI InChI=1S/C22H15Cl2FN4O2/c23-17-5-4-16(8-18(17)24)28-22(30)29-20-9-19-14(10-26-12-27-19)7-21(20)31-11-13-2-1-3-15(25)6-13/h1-10,12H,11H2,(H2,28,29,30)
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n/an/a 1.32E+3n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in Sprague-Dawley rat cerebral cortex membrane by radiometric competitive assay

Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair
Translocator protein


(Rattus norvegicus (rat))		BDBM50130508
PNG
(CHEMBL3634099)
Show SMILES Clc1cccc(NC(=O)Nc2cc3ncncc3cc2OCc2ccccc2Cl)c1
Show InChI InChI=1S/C22H16Cl2N4O2/c23-16-5-3-6-17(9-16)27-22(29)28-20-10-19-15(11-25-13-26-19)8-21(20)30-12-14-4-1-2-7-18(14)24/h1-11,13H,12H2,(H2,27,28,29)
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n/an/a 2.79E+3n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO receptor in Sprague-Dawley rat cerebral cortex membrane by radiometric competitive assay

Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50130505
PNG
(CHEMBL3634101)
Show SMILES Clc1cccc(COc2cc3cncnc3cc2NC(=O)Nc2cccc3ccccc23)c1
Show InChI InChI=1S/C26H19ClN4O2/c27-20-8-3-5-17(11-20)15-33-25-12-19-14-28-16-29-23(19)13-24(25)31-26(32)30-22-10-4-7-18-6-1-2-9-21(18)22/h1-14,16H,15H2,(H2,30,31,32)
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n/an/a 5.10E+3n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate addition

Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50130505
PNG
(CHEMBL3634101)
Show SMILES Clc1cccc(COc2cc3cncnc3cc2NC(=O)Nc2cccc3ccccc23)c1
Show InChI InChI=1S/C26H19ClN4O2/c27-20-8-3-5-17(11-20)15-33-25-12-19-14-28-16-29-23(19)13-24(25)31-26(32)30-22-10-4-7-18-6-1-2-9-21(18)22/h1-14,16H,15H2,(H2,30,31,32)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate addition

Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50130505
PNG
(CHEMBL3634101)
Show SMILES Clc1cccc(COc2cc3cncnc3cc2NC(=O)Nc2cccc3ccccc23)c1
Show InChI InChI=1S/C26H19ClN4O2/c27-20-8-3-5-17(11-20)15-33-25-12-19-14-28-16-29-23(19)13-24(25)31-26(32)30-22-10-4-7-18-6-1-2-9-21(18)22/h1-14,16H,15H2,(H2,30,31,32)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate addition

Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50130505
PNG
(CHEMBL3634101)
Show SMILES Clc1cccc(COc2cc3cncnc3cc2NC(=O)Nc2cccc3ccccc23)c1
Show InChI InChI=1S/C26H19ClN4O2/c27-20-8-3-5-17(11-20)15-33-25-12-19-14-28-16-29-23(19)13-24(25)31-26(32)30-22-10-4-7-18-6-1-2-9-21(18)22/h1-14,16H,15H2,(H2,30,31,32)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate addition

Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50130505
PNG
(CHEMBL3634101)
Show SMILES Clc1cccc(COc2cc3cncnc3cc2NC(=O)Nc2cccc3ccccc23)c1
Show InChI InChI=1S/C26H19ClN4O2/c27-20-8-3-5-17(11-20)15-33-25-12-19-14-28-16-29-23(19)13-24(25)31-26(32)30-22-10-4-7-18-6-1-2-9-21(18)22/h1-14,16H,15H2,(H2,30,31,32)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate addition

Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50130505
PNG
(CHEMBL3634101)
Show SMILES Clc1cccc(COc2cc3cncnc3cc2NC(=O)Nc2cccc3ccccc23)c1
Show InChI InChI=1S/C26H19ClN4O2/c27-20-8-3-5-17(11-20)15-33-25-12-19-14-28-16-29-23(19)13-24(25)31-26(32)30-22-10-4-7-18-6-1-2-9-21(18)22/h1-14,16H,15H2,(H2,30,31,32)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane after 1 hr

Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%