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PubMed code 27002486

Compile data set for download or QSAR
Found 15 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
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50169700
PNG
(CHEMBL3806115)
Show SMILES Nc1[nH]nc(c1-c1cccc(c1)-c1cccc(N)c1)-c1ccc(O)cc1
Show InChI InChI=1S/C21H18N4O/c22-17-6-2-4-15(12-17)14-3-1-5-16(11-14)19-20(24-25-21(19)23)13-7-9-18(26)10-8-13/h1-12,26H,22H2,(H3,23,24,25)
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Article
PubMed
n/an/a 1.13E+4n/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis


J Med Chem 59: 3272-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00007
BindingDB Entry DOI: 10.7270/Q2MS3VN4
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50169702
PNG
(CHEMBL3805279)
Show SMILES Oc1ccc(CNc2[nH]nc(c2-c2ccc(O)cc2)-c2ccc(O)cc2)cc1
Show InChI InChI=1S/C22H19N3O3/c26-17-7-1-14(2-8-17)13-23-22-20(15-3-9-18(27)10-4-15)21(24-25-22)16-5-11-19(28)12-6-16/h1-12,26-28H,13H2,(H2,23,24,25)
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PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis


J Med Chem 59: 3272-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00007
BindingDB Entry DOI: 10.7270/Q2MS3VN4
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50169700
PNG
(CHEMBL3806115)
Show SMILES Nc1[nH]nc(c1-c1cccc(c1)-c1cccc(N)c1)-c1ccc(O)cc1
Show InChI InChI=1S/C21H18N4O/c22-17-6-2-4-15(12-17)14-3-1-5-16(11-14)19-20(24-25-21(19)23)13-7-9-18(26)10-8-13/h1-12,26H,22H2,(H3,23,24,25)
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PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate by LC-MS/MS analysis


J Med Chem 59: 3272-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00007
BindingDB Entry DOI: 10.7270/Q2MS3VN4
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50169702
PNG
(CHEMBL3805279)
Show SMILES Oc1ccc(CNc2[nH]nc(c2-c2ccc(O)cc2)-c2ccc(O)cc2)cc1
Show InChI InChI=1S/C22H19N3O3/c26-17-7-1-14(2-8-17)13-23-22-20(15-3-9-18(27)10-4-15)21(24-25-22)16-5-11-19(28)12-6-16/h1-12,26-28H,13H2,(H2,23,24,25)
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PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate by LC-MS/MS analysis


J Med Chem 59: 3272-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00007
BindingDB Entry DOI: 10.7270/Q2MS3VN4
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50169700
PNG
(CHEMBL3806115)
Show SMILES Nc1[nH]nc(c1-c1cccc(c1)-c1cccc(N)c1)-c1ccc(O)cc1
Show InChI InChI=1S/C21H18N4O/c22-17-6-2-4-15(12-17)14-3-1-5-16(11-14)19-20(24-25-21(19)23)13-7-9-18(26)10-8-13/h1-12,26H,22H2,(H3,23,24,25)
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PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate by LC-MS/MS analysis


J Med Chem 59: 3272-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00007
BindingDB Entry DOI: 10.7270/Q2MS3VN4
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50169698
PNG
(CHEMBL3806191)
Show SMILES Nc1[nH]ncc1-c1cccc(c1)-c1cccc(N)c1
Show InChI InChI=1S/C15H14N4/c16-13-6-2-4-11(8-13)10-3-1-5-12(7-10)14-9-18-19-15(14)17/h1-9H,16H2,(H3,17,18,19)
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PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate by LC-MS/MS analysis


J Med Chem 59: 3272-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00007
BindingDB Entry DOI: 10.7270/Q2MS3VN4
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50169698
PNG
(CHEMBL3806191)
Show SMILES Nc1[nH]ncc1-c1cccc(c1)-c1cccc(N)c1
Show InChI InChI=1S/C15H14N4/c16-13-6-2-4-11(8-13)10-3-1-5-12(7-10)14-9-18-19-15(14)17/h1-9H,16H2,(H3,17,18,19)
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PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis


J Med Chem 59: 3272-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00007
BindingDB Entry DOI: 10.7270/Q2MS3VN4
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50169700
PNG
(CHEMBL3806115)
Show SMILES Nc1[nH]nc(c1-c1cccc(c1)-c1cccc(N)c1)-c1ccc(O)cc1
Show InChI InChI=1S/C21H18N4O/c22-17-6-2-4-15(12-17)14-3-1-5-16(11-14)19-20(24-25-21(19)23)13-7-9-18(26)10-8-13/h1-12,26H,22H2,(H3,23,24,25)
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PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis


J Med Chem 59: 3272-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00007
BindingDB Entry DOI: 10.7270/Q2MS3VN4
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50169702
PNG
(CHEMBL3805279)
Show SMILES Oc1ccc(CNc2[nH]nc(c2-c2ccc(O)cc2)-c2ccc(O)cc2)cc1
Show InChI InChI=1S/C22H19N3O3/c26-17-7-1-14(2-8-17)13-23-22-20(15-3-9-18(27)10-4-15)21(24-25-22)16-5-11-19(28)12-6-16/h1-12,26-28H,13H2,(H2,23,24,25)
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PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate by LC-MS/MS analysis


J Med Chem 59: 3272-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00007
BindingDB Entry DOI: 10.7270/Q2MS3VN4
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50169698
PNG
(CHEMBL3806191)
Show SMILES Nc1[nH]ncc1-c1cccc(c1)-c1cccc(N)c1
Show InChI InChI=1S/C15H14N4/c16-13-6-2-4-11(8-13)10-3-1-5-12(7-10)14-9-18-19-15(14)17/h1-9H,16H2,(H3,17,18,19)
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Article
PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis


J Med Chem 59: 3272-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00007
BindingDB Entry DOI: 10.7270/Q2MS3VN4
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50169702
PNG
(CHEMBL3805279)
Show SMILES Oc1ccc(CNc2[nH]nc(c2-c2ccc(O)cc2)-c2ccc(O)cc2)cc1
Show InChI InChI=1S/C22H19N3O3/c26-17-7-1-14(2-8-17)13-23-22-20(15-3-9-18(27)10-4-15)21(24-25-22)16-5-11-19(28)12-6-16/h1-12,26-28H,13H2,(H2,23,24,25)
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PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis


J Med Chem 59: 3272-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00007
BindingDB Entry DOI: 10.7270/Q2MS3VN4
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50169698
PNG
(CHEMBL3806191)
Show SMILES Nc1[nH]ncc1-c1cccc(c1)-c1cccc(N)c1
Show InChI InChI=1S/C15H14N4/c16-13-6-2-4-11(8-13)10-3-1-5-12(7-10)14-9-18-19-15(14)17/h1-9H,16H2,(H3,17,18,19)
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PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate by LC-MS/MS analysis


J Med Chem 59: 3272-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00007
BindingDB Entry DOI: 10.7270/Q2MS3VN4
More data for this
Ligand-Target Pair
Cytochrome P450 121


(Mycobacterium tuberculosis)
BDBM31772
PNG
(1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl...)
Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
Show InChI InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2
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PubMed
n/an/an/a 73n/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv wild type CYP121 by titration assay


J Med Chem 59: 3272-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00007
BindingDB Entry DOI: 10.7270/Q2MS3VN4
More data for this
Ligand-Target Pair
Cytochrome P450 121


(Mycobacterium tuberculosis)
BDBM31773
PNG
(ECONAZOLE | Econazole nitrate | Gyno-pevaryl | Pev...)
Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
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PubMed
n/an/an/a 73n/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv wild type CYP121 by titration assay


J Med Chem 59: 3272-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00007
BindingDB Entry DOI: 10.7270/Q2MS3VN4
More data for this
Ligand-Target Pair
Cytochrome P450 121


(Mycobacterium tuberculosis)
BDBM31774
PNG
(CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...)
Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
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PubMed
n/an/an/a 73n/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv wild type CYP121 by titration assay


J Med Chem 59: 3272-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00007
BindingDB Entry DOI: 10.7270/Q2MS3VN4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%