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PubMed code 25330343

Compile data set for download or QSAR
Found 49 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
Collagenase 3


(Homo sapiens (Human))		BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a 14n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full-length recombinant human MMP-13 assessed as fTHP-15 substrate hydrolysis

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))		BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a 70n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human MMP-13 assessed as bovine type-2 collagen hydrolysis after 18 hrs by ELISA

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))		BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a 110n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full-length recombinant human MMP-13 assessed as fTHP-15 substrate hydrolysis

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))		BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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n/an/a 400n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human MMP-13 assessed as bovine type-2 collagen hydrolysis after 18 hrs by ELISA

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))		BDBM50031314
PNG
(CHEMBL473326)
Show SMILES Oc1nc(SCc2ccc(Cl)cc2)nc2CCCc12
Show InChI InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)
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n/an/a 700n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human MMP-13 assessed as bovine type-2 collagen hydrolysis after 18 hrs by ELISA

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50361640
PNG
(CHEMBL1515648)
Show SMILES COC(=O)c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human MMP-13 assessed as bovine type-2 collagen hydrolysis after 18 hrs by ELISA

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full-length recombinant human MMP-13 assessed as fTHP-15 substrate hydrolysis

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) using (S)-mephentoin substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) using dextromethophan substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin) using amodiaquine substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin) using bupropion substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using midazolam substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) using diclofenac substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) using tacrin substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50265079
PNG
((4-[1-methyl-2,4-dioxo-6-(3-phenyl-prop-1-ynyl)-1,...)
Show SMILES Cn1c2ccc(cc2c(=O)n(Cc2ccc(cc2)C(O)=O)c1=O)C#CCc1ccccc1
Show InChI InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testosterone substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50361640
PNG
(CHEMBL1515648)
Show SMILES COC(=O)c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full-length recombinant human MMP-13 assessed as fTHP-15 substrate hydrolysis

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM50031314
PNG
(CHEMBL473326)
Show SMILES Oc1nc(SCc2ccc(Cl)cc2)nc2CCCc12
Show InChI InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Non-competitive inhibition of full-length recombinant human MMP-13 assessed as fTHP-15 substrate hydrolysis

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) using tacrin substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50031314
PNG
(CHEMBL473326)
Show SMILES Oc1nc(SCc2ccc(Cl)cc2)nc2CCCc12
Show InChI InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)
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n/an/a 6.50E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) using (S)-mephentoin substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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n/an/a 7.90E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) using (S)-mephentoin substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50031314
PNG
(CHEMBL473326)
Show SMILES Oc1nc(SCc2ccc(Cl)cc2)nc2CCCc12
Show InChI InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)
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n/an/a 8.60E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) using tacrin substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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n/an/a 8.80E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) using diclofenac substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50031314
PNG
(CHEMBL473326)
Show SMILES Oc1nc(SCc2ccc(Cl)cc2)nc2CCCc12
Show InChI InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) using diclofenac substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin) using bupropion substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testosterone substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) using diclofenac substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50031314
PNG
(CHEMBL473326)
Show SMILES Oc1nc(SCc2ccc(Cl)cc2)nc2CCCc12
Show InChI InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin) using bupropion substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin) using bupropion substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using midazolam substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50361640
PNG
(CHEMBL1515648)
Show SMILES COC(=O)c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin) using bupropion substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) using tacrin substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin) using amodiaquine substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50361640
PNG
(CHEMBL1515648)
Show SMILES COC(=O)c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using midazolam substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50031314
PNG
(CHEMBL473326)
Show SMILES Oc1nc(SCc2ccc(Cl)cc2)nc2CCCc12
Show InChI InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) using dextromethophan substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50361640
PNG
(CHEMBL1515648)
Show SMILES COC(=O)c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testosterone substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) using dextromethophan substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) using (S)-mephentoin substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50361640
PNG
(CHEMBL1515648)
Show SMILES COC(=O)c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) using (S)-mephentoin substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin) using amodiaquine substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) using dextromethophan substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50031314
PNG
(CHEMBL473326)
Show SMILES Oc1nc(SCc2ccc(Cl)cc2)nc2CCCc12
Show InChI InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin) using amodiaquine substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50361640
PNG
(CHEMBL1515648)
Show SMILES COC(=O)c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) using dextromethophan substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50361640
PNG
(CHEMBL1515648)
Show SMILES COC(=O)c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) using diclofenac substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50361640
PNG
(CHEMBL1515648)
Show SMILES COC(=O)c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin) using amodiaquine substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50361639
PNG
(CHEMBL1371684)
Show SMILES Cc1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testosterone substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50031314
PNG
(CHEMBL473326)
Show SMILES Oc1nc(SCc2ccc(Cl)cc2)nc2CCCc12
Show InChI InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testosterone substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50361640
PNG
(CHEMBL1515648)
Show SMILES COC(=O)c1ccc(CSc2nc3CCCc3c(=O)[nH]2)cc1
Show InChI InChI=1S/C16H16N2O3S/c1-21-15(20)11-7-5-10(6-8-11)9-22-16-17-13-4-2-3-12(13)14(19)18-16/h5-8H,2-4,9H2,1H3,(H,17,18,19)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) using tacrin substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using midazolam substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50031314
PNG
(CHEMBL473326)
Show SMILES Oc1nc(SCc2ccc(Cl)cc2)nc2CCCc12
Show InChI InChI=1S/C14H13ClN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using midazolam substrate

J Med Chem 57: 9598-611 (2014)


Article DOI: 10.1021/jm501284e
BindingDB Entry DOI: 10.7270/Q2P55Q3G
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%