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PubMed code 27955926

Compile data set for download or QSAR
Found 16 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 3A4


(Homo sapiens (Human))		BDBM50193124
PNG
(CHEMBL318663)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cc2ccccc2)cc1 |t:3,6|
Show InChI InChI=1S/C18H21N5/c1-18(2)22-16(19)21-17(20)23(18)15-10-8-14(9-11-15)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H4,19,20,21,22)
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n/an/a 32n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as reduction in nifedipine oxidation incubated for 10 mins

Bioorg Med Chem 25: 750-758 (2017)


Article DOI: 10.1016/j.bmc.2016.11.051
BindingDB Entry DOI: 10.7270/Q2HD7XM9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50011478
PNG
(ITRAZOLE)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OCC3COC(Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O
Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3
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n/an/a 33n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as reduction in nifedipine oxidation incubated for 10 mins

Bioorg Med Chem 25: 750-758 (2017)


Article DOI: 10.1016/j.bmc.2016.11.051
BindingDB Entry DOI: 10.7270/Q2HD7XM9
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50207551
PNG
(CHEMBL3977345)
Show SMILES CC[C@]1(NC(=O)N(Cc2ccccc2)C1=O)c1ccccc1 |r|
Show InChI InChI=1S/C18H18N2O2/c1-2-18(15-11-7-4-8-12-15)16(21)20(17(22)19-18)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3,(H,19,22)/t18-/m0/s1
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n/an/a 138n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition measured after 1...

Bioorg Med Chem 25: 750-758 (2017)


Article DOI: 10.1016/j.bmc.2016.11.051
BindingDB Entry DOI: 10.7270/Q2HD7XM9
More data for this
Ligand-Target Pair
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 151n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition measured after...

Bioorg Med Chem 25: 750-758 (2017)


Article DOI: 10.1016/j.bmc.2016.11.051
BindingDB Entry DOI: 10.7270/Q2HD7XM9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50207550
PNG
(CHEMBL3984743)
Show SMILES CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(cc1)-c1ccccc1F |r|
Show InChI InChI=1S/C23H24FN3O3/c1-16(2)14-30-23(29)21(13-27-12-11-25-15-27)26-22(28)18-9-7-17(8-10-18)19-5-3-4-6-20(19)24/h3-12,15-16,21H,13-14H2,1-2H3,(H,26,28)/t21-/m0/s1
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n/an/a 155n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by NADPH addition measured after 10 min...

Bioorg Med Chem 25: 750-758 (2017)


Article DOI: 10.1016/j.bmc.2016.11.051
BindingDB Entry DOI: 10.7270/Q2HD7XM9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50207552
PNG
(CHEMBL3892576)
Show SMILES CC(C)COC(=O)[C@@H](Cn1cncn1)NC(=O)c1ccc(cc1)-c1ccccc1F |r|
Show InChI InChI=1S/C22H23FN4O3/c1-15(2)12-30-22(29)20(11-27-14-24-13-25-27)26-21(28)17-9-7-16(8-10-17)18-5-3-4-6-19(18)23/h3-10,13-15,20H,11-12H2,1-2H3,(H,26,28)/t20-/m1/s1
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n/an/a 227n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by NADPH addition measured after 10 min...

Bioorg Med Chem 25: 750-758 (2017)


Article DOI: 10.1016/j.bmc.2016.11.051
BindingDB Entry DOI: 10.7270/Q2HD7XM9
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/a 234n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mi...

Bioorg Med Chem 25: 750-758 (2017)


Article DOI: 10.1016/j.bmc.2016.11.051
BindingDB Entry DOI: 10.7270/Q2HD7XM9
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 704n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver using microsomes diclofenac as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mi...

Bioorg Med Chem 25: 750-758 (2017)


Article DOI: 10.1016/j.bmc.2016.11.051
BindingDB Entry DOI: 10.7270/Q2HD7XM9
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50207550
PNG
(CHEMBL3984743)
Show SMILES CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(cc1)-c1ccccc1F |r|
Show InChI InChI=1S/C23H24FN3O3/c1-16(2)14-30-23(29)21(13-27-12-11-25-15-27)26-22(28)18-9-7-17(8-10-18)19-5-3-4-6-20(19)24/h3-12,15-16,21H,13-14H2,1-2H3,(H,26,28)/t21-/m0/s1
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n/an/a 1.16E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition measured after 1...

Bioorg Med Chem 25: 750-758 (2017)


Article DOI: 10.1016/j.bmc.2016.11.051
BindingDB Entry DOI: 10.7270/Q2HD7XM9
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50207552
PNG
(CHEMBL3892576)
Show SMILES CC(C)COC(=O)[C@@H](Cn1cncn1)NC(=O)c1ccc(cc1)-c1ccccc1F |r|
Show InChI InChI=1S/C22H23FN4O3/c1-15(2)12-30-22(29)20(11-27-14-24-13-25-27)26-21(28)17-9-7-16(8-10-17)18-5-3-4-6-19(18)23/h3-10,13-15,20H,11-12H2,1-2H3,(H,26,28)/t20-/m1/s1
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n/an/a 1.89E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition measured after 1...

Bioorg Med Chem 25: 750-758 (2017)


Article DOI: 10.1016/j.bmc.2016.11.051
BindingDB Entry DOI: 10.7270/Q2HD7XM9
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50207550
PNG
(CHEMBL3984743)
Show SMILES CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(cc1)-c1ccccc1F |r|
Show InChI InChI=1S/C23H24FN3O3/c1-16(2)14-30-23(29)21(13-27-12-11-25-15-27)26-22(28)18-9-7-17(8-10-18)19-5-3-4-6-20(19)24/h3-12,15-16,21H,13-14H2,1-2H3,(H,26,28)/t21-/m0/s1
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n/an/a 2.36E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver using microsomes diclofenac as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mi...

Bioorg Med Chem 25: 750-758 (2017)


Article DOI: 10.1016/j.bmc.2016.11.051
BindingDB Entry DOI: 10.7270/Q2HD7XM9
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50207552
PNG
(CHEMBL3892576)
Show SMILES CC(C)COC(=O)[C@@H](Cn1cncn1)NC(=O)c1ccc(cc1)-c1ccccc1F |r|
Show InChI InChI=1S/C22H23FN4O3/c1-15(2)12-30-22(29)20(11-27-14-24-13-25-27)26-21(28)17-9-7-16(8-10-17)18-5-3-4-6-19(18)23/h3-10,13-15,20H,11-12H2,1-2H3,(H,26,28)/t20-/m1/s1
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n/an/a 3.22E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver using microsomes diclofenac as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mi...

Bioorg Med Chem 25: 750-758 (2017)


Article DOI: 10.1016/j.bmc.2016.11.051
BindingDB Entry DOI: 10.7270/Q2HD7XM9
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50207550
PNG
(CHEMBL3984743)
Show SMILES CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(cc1)-c1ccccc1F |r|
Show InChI InChI=1S/C23H24FN3O3/c1-16(2)14-30-23(29)21(13-27-12-11-25-15-27)26-22(28)18-9-7-17(8-10-18)19-5-3-4-6-20(19)24/h3-12,15-16,21H,13-14H2,1-2H3,(H,26,28)/t21-/m0/s1
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n/an/a 7.59E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition measured after...

Bioorg Med Chem 25: 750-758 (2017)


Article DOI: 10.1016/j.bmc.2016.11.051
BindingDB Entry DOI: 10.7270/Q2HD7XM9
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50207552
PNG
(CHEMBL3892576)
Show SMILES CC(C)COC(=O)[C@@H](Cn1cncn1)NC(=O)c1ccc(cc1)-c1ccccc1F |r|
Show InChI InChI=1S/C22H23FN4O3/c1-15(2)12-30-22(29)20(11-27-14-24-13-25-27)26-21(28)17-9-7-16(8-10-17)18-5-3-4-6-19(18)23/h3-10,13-15,20H,11-12H2,1-2H3,(H,26,28)/t20-/m1/s1
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n/an/a 1.02E+4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition measured after...

Bioorg Med Chem 25: 750-758 (2017)


Article DOI: 10.1016/j.bmc.2016.11.051
BindingDB Entry DOI: 10.7270/Q2HD7XM9
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50207550
PNG
(CHEMBL3984743)
Show SMILES CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(cc1)-c1ccccc1F |r|
Show InChI InChI=1S/C23H24FN3O3/c1-16(2)14-30-23(29)21(13-27-12-11-25-15-27)26-22(28)18-9-7-17(8-10-18)19-5-3-4-6-20(19)24/h3-12,15-16,21H,13-14H2,1-2H3,(H,26,28)/t21-/m0/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mi...

Bioorg Med Chem 25: 750-758 (2017)


Article DOI: 10.1016/j.bmc.2016.11.051
BindingDB Entry DOI: 10.7270/Q2HD7XM9
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50207552
PNG
(CHEMBL3892576)
Show SMILES CC(C)COC(=O)[C@@H](Cn1cncn1)NC(=O)c1ccc(cc1)-c1ccccc1F |r|
Show InChI InChI=1S/C22H23FN4O3/c1-15(2)12-30-22(29)20(11-27-14-24-13-25-27)26-21(28)17-9-7-16(8-10-17)18-5-3-4-6-19(18)23/h3-10,13-15,20H,11-12H2,1-2H3,(H,26,28)/t20-/m1/s1
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n/an/a 4.14E+4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mi...

Bioorg Med Chem 25: 750-758 (2017)


Article DOI: 10.1016/j.bmc.2016.11.051
BindingDB Entry DOI: 10.7270/Q2HD7XM9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%