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PubMed code 24047900

Compile data set for download or QSAR
Found 19 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 2D6


(Homo sapiens (Human))		BDBM213823
PNG
(EPL-BS1246 (UDO))
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CC1)C(=O)[C@@H](c1ccc(Cl)cc1)c1cccnc1 |r|
Show InChI InChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/a37



Vanderbilt University



Assay Description
Inhibition of hepatic cytochromes P450 was assessed in human liver microsomes using a substrate-specific approach of monitoring metabolites formed by...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM213822
PNG
(EPL-BS0967 (UDD))
Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2
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n/an/a 8.10E+3n/an/an/an/an/a37



Vanderbilt University



Assay Description
Inhibition of hepatic cytochromes P450 was assessed in human liver microsomes using a substrate-specific approach of monitoring metabolites formed by...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM213823
PNG
(EPL-BS1246 (UDO))
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CC1)C(=O)[C@@H](c1ccc(Cl)cc1)c1cccnc1 |r|
Show InChI InChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1
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n/an/a 9.00E+3n/an/an/an/an/a37



Vanderbilt University



Assay Description
Inhibition of hepatic cytochromes P450 was assessed in human liver microsomes using a substrate-specific approach of monitoring metabolites formed by...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM213822
PNG
(EPL-BS0967 (UDD))
Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2
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n/an/a 9.80E+3n/an/an/an/an/a37



Vanderbilt University



Assay Description
Inhibition of hepatic cytochromes P450 was assessed in human liver microsomes using a substrate-specific approach of monitoring metabolites formed by...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM213823
PNG
(EPL-BS1246 (UDO))
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CC1)C(=O)[C@@H](c1ccc(Cl)cc1)c1cccnc1 |r|
Show InChI InChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/a37



Vanderbilt University



Assay Description
Inhibition of hepatic cytochromes P450 was assessed in human liver microsomes using a substrate-specific approach of monitoring metabolites formed by...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM213822
PNG
(EPL-BS0967 (UDD))
Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2
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n/an/a>2.00E+4n/an/an/an/an/a37



Vanderbilt University



Assay Description
Inhibition of hepatic cytochromes P450 was assessed in human liver microsomes using a substrate-specific approach of monitoring metabolites formed by...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM213823
PNG
(EPL-BS1246 (UDO))
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CC1)C(=O)[C@@H](c1ccc(Cl)cc1)c1cccnc1 |r|
Show InChI InChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/a37



Vanderbilt University



Assay Description
Inhibition of hepatic cytochromes P450 was assessed in human liver microsomes using a substrate-specific approach of monitoring metabolites formed by...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM213822
PNG
(EPL-BS0967 (UDD))
Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2
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n/an/a>2.00E+4n/an/an/an/an/a37



Vanderbilt University



Assay Description
Inhibition of hepatic cytochromes P450 was assessed in human liver microsomes using a substrate-specific approach of monitoring metabolites formed by...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM213822
PNG
(EPL-BS0967 (UDD))
Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2
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n/an/a 2.00E+4n/an/an/an/an/a37



Vanderbilt University



Assay Description
Inhibition of hepatic cytochromes P450 was assessed in human liver microsomes using a substrate-specific approach of monitoring metabolites formed by...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM213823
PNG
(EPL-BS1246 (UDO))
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CC1)C(=O)[C@@H](c1ccc(Cl)cc1)c1cccnc1 |r|
Show InChI InChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/a37



Vanderbilt University



Assay Description
Inhibition of hepatic cytochromes P450 was assessed in human liver microsomes using a substrate-specific approach of monitoring metabolites formed by...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase


(Trypanosoma cruzi)		BDBM213823
PNG
(EPL-BS1246 (UDO))
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CC1)C(=O)[C@@H](c1ccc(Cl)cc1)c1cccnc1 |r|
Show InChI InChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1
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n/an/an/a 19n/an/an/a7.437



Vanderbilt University



Assay Description
Briefly, the reaction mixture contained 1 uM CYP51, 2 uM cytochrome P450 reductase, 100 uM dilauroyl-alpha-phosphatidylcholine, 0.4 mg/ml isoctrate d...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sterol 14-alpha demethylase


(Trypanosoma cruzi)		BDBM213825
PNG
(VNI)
Show SMILES Clc1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2ccccc2)c(Cl)c1 |r|
Show InChI InChI=1S/C26H19Cl2N5O2/c27-20-10-11-21(22(28)14-20)23(15-33-13-12-29-16-33)30-24(34)17-6-8-19(9-7-17)26-32-31-25(35-26)18-4-2-1-3-5-18/h1-14,16,23H,15H2,(H,30,34)/t23-/m0/s1
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n/an/an/a 15n/an/an/a7.437



Vanderbilt University



Assay Description
Briefly, the reaction mixture contained 1 uM CYP51, 2 uM cytochrome P450 reductase, 100 uM dilauroyl-alpha-phosphatidylcholine, 0.4 mg/ml isoctrate d...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sterol 14-alpha demethylase


(Trypanosoma cruzi)		BDBM213822
PNG
(EPL-BS0967 (UDD))
Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2
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n/an/an/a 32n/an/an/a7.437



Vanderbilt University



Assay Description
Briefly, the reaction mixture contained 1 uM CYP51, 2 uM cytochrome P450 reductase, 100 uM dilauroyl-alpha-phosphatidylcholine, 0.4 mg/ml isoctrate d...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Putative lanosterol 14-alpha-demethylase


(Leishmania infantum)		BDBM213823
PNG
(EPL-BS1246 (UDO))
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CC1)C(=O)[C@@H](c1ccc(Cl)cc1)c1cccnc1 |r|
Show InChI InChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1
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n/an/an/a 156n/an/an/a7.437



Vanderbilt University



Assay Description
Briefly, the reaction mixture contained 1 uM CYP51, 2 uM cytochrome P450 reductase, 100 uM dilauroyl-alpha-phosphatidylcholine, 0.4 mg/ml isoctrate d...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
Lanosterol 14-alpha demethylase


(Homo sapiens (Human))		BDBM213822
PNG
(EPL-BS0967 (UDD))
Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2
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n/an/an/a 26n/an/an/a7.437



Vanderbilt University



Assay Description
Briefly, the reaction mixture contained 1 uM CYP51, 2 uM cytochrome P450 reductase, 100 uM dilauroyl-alpha-phosphatidylcholine, 0.4 mg/ml isoctrate d...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
Putative lanosterol 14-alpha-demethylase


(Leishmania infantum)		BDBM213824
PNG
(Posaconazole)
Show SMILES CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OCC3CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O
Show InChI InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27?,35-,37-/m0/s1
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n/an/an/a 18n/an/an/a7.437



Vanderbilt University



Assay Description
Briefly, the reaction mixture contained 1 uM CYP51, 2 uM cytochrome P450 reductase, 100 uM dilauroyl-alpha-phosphatidylcholine, 0.4 mg/ml isoctrate d...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase


(Trypanosoma cruzi)		BDBM213824
PNG
(Posaconazole)
Show SMILES CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OCC3CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O
Show InChI InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27?,35-,37-/m0/s1
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n/an/an/a 18n/an/an/a7.437



Vanderbilt University



Assay Description
Briefly, the reaction mixture contained 1 uM CYP51, 2 uM cytochrome P450 reductase, 100 uM dilauroyl-alpha-phosphatidylcholine, 0.4 mg/ml isoctrate d...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
Lanosterol 14-alpha demethylase


(Homo sapiens (Human))		BDBM213823
PNG
(EPL-BS1246 (UDO))
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CC1)C(=O)[C@@H](c1ccc(Cl)cc1)c1cccnc1 |r|
Show InChI InChI=1S/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/m0/s1
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n/an/an/a 69n/an/an/a7.437



Vanderbilt University



Assay Description
Briefly, the reaction mixture contained 1 uM CYP51, 2 uM cytochrome P450 reductase, 100 uM dilauroyl-alpha-phosphatidylcholine, 0.4 mg/ml isoctrate d...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
Putative lanosterol 14-alpha-demethylase


(Leishmania infantum)		BDBM213822
PNG
(EPL-BS0967 (UDD))
Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2
PDB

UniProtKB/TrEMBL

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PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 419n/an/an/a7.437



Vanderbilt University



Assay Description
Briefly, the reaction mixture contained 1 uM CYP51, 2 uM cytochrome P450 reductase, 100 uM dilauroyl-alpha-phosphatidylcholine, 0.4 mg/ml isoctrate d...

J Biol Chem 288: 31602-15 (2013)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%