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Compile Data Set for Download or QSAR

Found 49 hits with Last Name = 'chaplin' and Initial = 'jh'   
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 3A4/3A5


(Homo sapiens (Human))		BDBM50014757
PNG
((4-Chloro-phenyl)-(2-chloro-phenyl)-pyridin-3-yl-m...)
Show SMILES OC(c1ccc(Cl)cc1)(c1cccnc1)c1ccccc1Cl
Show InChI InChI=1S/C18H13Cl2NO/c19-15-9-7-13(8-10-15)18(22,14-4-3-11-21-12-14)16-5-1-2-6-17(16)20/h1-12,22H
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n/an/a 600n/an/an/an/an/an/a



Epichem Pty Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4/5 in human liver microsomes

J Med Chem 55: 4189-204 (2012)


Article DOI: 10.1021/jm2015809
BindingDB Entry DOI: 10.7270/Q2TX3J6T
More data for this
Ligand-Target Pair
Cytochrome P450 3A4/3A5


(Homo sapiens (Human))		BDBM50485474
PNG
(CHEMBL1862838 | DNDI1322027)
Show SMILES OC(c1ccc(Cl)cc1)(c1cccnc1)c1ccc(Cl)cc1F
Show InChI InChI=1S/C18H12Cl2FNO/c19-14-5-3-12(4-6-14)18(23,13-2-1-9-22-11-13)16-8-7-15(20)10-17(16)21/h1-11,23H
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n/an/a 900n/an/an/an/an/an/a



Epichem Pty Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4/5 in human liver microsomes

J Med Chem 55: 4189-204 (2012)


Article DOI: 10.1021/jm2015809
BindingDB Entry DOI: 10.7270/Q2TX3J6T
More data for this
Ligand-Target Pair
Cytochrome P450 3A4/3A5


(Homo sapiens (Human))		BDBM50485473
PNG
(CHEMBL1863499 | DNDI1336037)
Show SMILES CC(C)Oc1ccc(cc1)C(O)(c1cccnc1)c1ccc(Cl)cc1F
Show InChI InChI=1S/C21H19ClFNO2/c1-14(2)26-18-8-5-15(6-9-18)21(25,16-4-3-11-24-13-16)19-10-7-17(22)12-20(19)23/h3-14,25H,1-2H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Epichem Pty Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4/5 in human liver microsomes

J Med Chem 55: 4189-204 (2012)


Article DOI: 10.1021/jm2015809
BindingDB Entry DOI: 10.7270/Q2TX3J6T
More data for this
Ligand-Target Pair
Cytochrome P450 3A4/3A5


(Homo sapiens (Human))		BDBM50485471
PNG
(CHEMBL1863383 | DNDI1335912)
Show SMILES OC(c1ccc(cc1)C(F)(F)F)(c1cccnc1)c1ccc(Cl)cc1F
Show InChI InChI=1S/C19H12ClF4NO/c20-15-7-8-16(17(21)10-15)18(26,14-2-1-9-25-11-14)12-3-5-13(6-4-12)19(22,23)24/h1-11,26H
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n/an/a 1.40E+3n/an/an/an/an/an/a



Epichem Pty Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4/5 in human liver microsomes

J Med Chem 55: 4189-204 (2012)


Article DOI: 10.1021/jm2015809
BindingDB Entry DOI: 10.7270/Q2TX3J6T
More data for this
Ligand-Target Pair
Cytochrome P450 3A4/3A5


(Homo sapiens (Human))		BDBM50485466
PNG
(CHEMBL1863004 | DNDI1335913)
Show SMILES CC(C)Oc1ccc(cc1)C(O)(c1ccc(cc1)C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C22H20F3NO2/c1-15(2)28-20-11-9-17(10-12-20)21(27,19-4-3-13-26-14-19)16-5-7-18(8-6-16)22(23,24)25/h3-15,27H,1-2H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



Epichem Pty Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4/5 in human liver microsomes

J Med Chem 55: 4189-204 (2012)


Article DOI: 10.1021/jm2015809
BindingDB Entry DOI: 10.7270/Q2TX3J6T
More data for this
Ligand-Target Pair
Cytochrome P450 3A4/3A5


(Homo sapiens (Human))		BDBM50485476
PNG
(CHEMBL1863160 | DNDI1294211)
Show SMILES CC(C)Oc1ccc(cc1)C(O)(c1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1S/C21H20ClNO2/c1-15(2)25-20-11-7-17(8-12-20)21(24,18-4-3-13-23-14-18)16-5-9-19(22)10-6-16/h3-15,24H,1-2H3
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n/an/a 1.90E+3n/an/an/an/an/an/a



Epichem Pty Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4/5 in human liver microsomes

J Med Chem 55: 4189-204 (2012)


Article DOI: 10.1021/jm2015809
BindingDB Entry DOI: 10.7270/Q2TX3J6T
More data for this
Ligand-Target Pair
Cytochrome P450 3A4/3A5


(Homo sapiens (Human))		BDBM50485475
PNG
(CHEMBL1863146 | DNDI1336031)
Show SMILES NC(=O)c1cccc(c1)C(O)(c1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1S/C19H15ClN2O2/c20-17-8-6-14(7-9-17)19(24,16-5-2-10-22-12-16)15-4-1-3-13(11-15)18(21)23/h1-12,24H,(H2,21,23)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Epichem Pty Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4/5 in human liver microsomes

J Med Chem 55: 4189-204 (2012)


Article DOI: 10.1021/jm2015809
BindingDB Entry DOI: 10.7270/Q2TX3J6T
More data for this
Ligand-Target Pair
Cytochrome P450 3A4/3A5


(Homo sapiens (Human))		BDBM50485468
PNG
(CHEMBL1863039 | DNDI1467766)
Show SMILES NC(=O)c1cccc(c1)C(O)(c1cccnc1)c1ccc(Cl)cc1F
Show InChI InChI=1S/C19H14ClFN2O2/c20-15-6-7-16(17(21)10-15)19(25,14-5-2-8-23-11-14)13-4-1-3-12(9-13)18(22)24/h1-11,25H,(H2,22,24)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Epichem Pty Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4/5 in human liver microsomes

J Med Chem 55: 4189-204 (2012)


Article DOI: 10.1021/jm2015809
BindingDB Entry DOI: 10.7270/Q2TX3J6T
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50495154
PNG
(CHEMBL3104490)
Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCN(CC1)C(=O)C(c1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1S/C24H24ClN3O3S/c1-32(30,31)22-10-8-21(9-11-22)27-13-15-28(16-14-27)24(29)23(19-3-2-12-26-17-19)18-4-6-20(25)7-5-18/h2-12,17,23H,13-16H2,1H3
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Epichem Pty Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone

J Med Chem 56: 10158-70 (2013)


Article DOI: 10.1021/jm401610c
BindingDB Entry DOI: 10.7270/Q2VH5RT9
More data for this
Ligand-Target Pair
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 3A4/3A5


(Homo sapiens (Human))		BDBM50485467
PNG
(CHEMBL1863325 | DNDI1574842)
Show SMILES OC(c1ccc(cc1)C(F)(F)F)(c1cccnc1)c1ccc(cc1F)C#N
Show InChI InChI=1S/C20H12F4N2O/c21-18-10-13(11-25)3-8-17(18)19(27,16-2-1-9-26-12-16)14-4-6-15(7-5-14)20(22,23)24/h1-10,12,27H
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Epichem Pty Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4/5 in human liver microsomes

J Med Chem 55: 4189-204 (2012)


Article DOI: 10.1021/jm2015809
BindingDB Entry DOI: 10.7270/Q2TX3J6T
More data for this
Ligand-Target Pair
Cytochrome P450 3A4/3A5


(Homo sapiens (Human))		BDBM50485470
PNG
(CHEMBL1863007 | DNDI1342987)
Show SMILES CC(C)Oc1ncc(cn1)C(O)(c1cccnc1)c1ccc(Cl)cc1F
Show InChI InChI=1S/C19H17ClFN3O2/c1-12(2)26-18-23-10-14(11-24-18)19(25,13-4-3-7-22-9-13)16-6-5-15(20)8-17(16)21/h3-12,25H,1-2H3
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Epichem Pty Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4/5 in human liver microsomes

J Med Chem 55: 4189-204 (2012)


Article DOI: 10.1021/jm2015809
BindingDB Entry DOI: 10.7270/Q2TX3J6T
More data for this
Ligand-Target Pair
Cytochrome P450 3A4/3A5


(Homo sapiens (Human))		BDBM50485469
PNG
(CHEMBL1863183 | DNDI1268111)
Show SMILES OC(c1ccc(Cl)cc1)(c1cccnc1)c1cncnc1
Show InChI InChI=1S/C16H12ClN3O/c17-15-5-3-12(4-6-15)16(21,13-2-1-7-18-8-13)14-9-19-11-20-10-14/h1-11,21H
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n/an/a 5.00E+3n/an/an/an/an/an/a



Epichem Pty Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4/5 in human liver microsomes

J Med Chem 55: 4189-204 (2012)


Article DOI: 10.1021/jm2015809
BindingDB Entry DOI: 10.7270/Q2TX3J6T
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50495150
PNG
(CHEMBL3104537)
Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccccc1C#N)c1cccnc1
Show InChI InChI=1S/C24H21F3N4/c25-24(26,27)19-7-9-20(10-8-19)31(22-5-3-13-29-17-22)21-11-14-30(15-12-21)23-6-2-1-4-18(23)16-28/h1-10,13,17,21H,11-12,14-15H2
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n/an/a 5.20E+3n/an/an/an/an/an/a



Epichem Pty Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone

J Med Chem 56: 10158-70 (2013)


Article DOI: 10.1021/jm401610c
BindingDB Entry DOI: 10.7270/Q2VH5RT9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50495148
PNG
(CHEMBL3104479)
Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cncnc1
Show InChI InChI=1S/C22H19F6N5/c23-21(24,25)15-1-4-17(5-2-15)33(19-12-29-14-30-13-19)18-7-9-32(10-8-18)20-6-3-16(11-31-20)22(26,27)28/h1-6,11-14,18H,7-10H2
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n/an/a 6.30E+3n/an/an/an/an/an/a



Epichem Pty Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone

J Med Chem 56: 10158-70 (2013)


Article DOI: 10.1021/jm401610c
BindingDB Entry DOI: 10.7270/Q2VH5RT9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50495146
PNG
(CHEMBL3104488)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)C(c1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1S/C23H20ClF3N4O/c24-19-6-3-16(4-7-19)21(17-2-1-9-28-14-17)22(32)31-12-10-30(11-13-31)20-8-5-18(15-29-20)23(25,26)27/h1-9,14-15,21H,10-13H2
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n/an/a 7.00E+3n/an/an/an/an/an/a



Epichem Pty Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone

J Med Chem 56: 10158-70 (2013)


Article DOI: 10.1021/jm401610c
BindingDB Entry DOI: 10.7270/Q2VH5RT9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4/3A5


(Homo sapiens (Human))		BDBM50485472
PNG
(CHEMBL1863379 | DNDI1330083)
Show SMILES OC(c1ccc(cc1)C#N)(c1ccc(cc1)C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C20H13F3N2O/c21-20(22,23)17-9-7-16(8-10-17)19(26,18-2-1-11-25-13-18)15-5-3-14(12-24)4-6-15/h1-11,13,26H
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n/an/a 7.60E+3n/an/an/an/an/an/a



Epichem Pty Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4/5 in human liver microsomes

J Med Chem 55: 4189-204 (2012)


Article DOI: 10.1021/jm2015809
BindingDB Entry DOI: 10.7270/Q2TX3J6T
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))		BDBM50495149
PNG
(CHEMBL3104478)
Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCC(CC1)N(c1ccc(cc1)C#N)c1cccnc1
Show InChI InChI=1S/C24H24N4O2S/c1-31(29,30)24-10-8-20(9-11-24)27-15-12-22(13-16-27)28(23-3-2-14-26-18-23)21-6-4-19(17-25)5-7-21/h2-11,14,18,22H,12-13,15-16H2,1H3
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n/an/a 1.20E+4n/an/an/an/an/an/a



Epichem Pty Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone

J Med Chem 56: 10158-70 (2013)


Article DOI: 10.1021/jm401610c
BindingDB Entry DOI: 10.7270/Q2VH5RT9
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 1.50E+4n/an/an/an/an/an/a



Epichem Pty Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone

J Med Chem 56: 10158-70 (2013)


Article DOI: 10.1021/jm401610c
BindingDB Entry DOI: 10.7270/Q2VH5RT9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50495156
PNG
(CHEMBL3104376)
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CC1)C(=O)C(c1ccc(Cl)cc1)c1cccnc1
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
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n/an/a 1.60E+4n/an/an/an/an/an/a



Epichem Pty Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone

J Med Chem 56: 10158-70 (2013)


Article DOI: 10.1021/jm401610c
BindingDB Entry DOI: 10.7270/Q2VH5RT9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50495142
PNG
(CHEMBL3104473)
Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(nc1)C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-5-17(6-4-16)33(20-2-1-11-30-14-20)18-9-12-32(13-10-18)19-7-8-21(31-15-19)23(27,28)29/h1-8,11,14-15,18H,9-10,12-13H2
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n/an/a 1.60E+4n/an/an/an/an/an/a



Epichem Pty Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone

J Med Chem 56: 10158-70 (2013)


Article DOI: 10.1021/jm401610c
BindingDB Entry DOI: 10.7270/Q2VH5RT9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50495152
PNG
(CHEMBL3104525)
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-/m1/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Epichem Pty Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone

J Med Chem 56: 10158-70 (2013)


Article DOI: 10.1021/jm401610c
BindingDB Entry DOI: 10.7270/Q2VH5RT9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50495151
PNG
(CHEMBL3104534)
Show SMILES Cc1ccccc1CN1CCC(CC1)N(c1ccc(cc1)C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C25H26F3N3/c1-19-5-2-3-6-20(19)18-30-15-12-23(13-16-30)31(24-7-4-14-29-17-24)22-10-8-21(9-11-22)25(26,27)28/h2-11,14,17,23H,12-13,15-16,18H2,1H3
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n/an/a 1.80E+4n/an/an/an/an/an/a



Epichem Pty Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone

J Med Chem 56: 10158-70 (2013)


Article DOI: 10.1021/jm401610c
BindingDB Entry DOI: 10.7270/Q2VH5RT9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50495141
PNG
(CHEMBL3104485)
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CC1)C(=O)C(c1ccc(cc1)C#N)c1cccnc1
Show InChI InChI=1S/C25H21F3N4O/c26-25(27,28)21-7-9-22(10-8-21)31-12-14-32(15-13-31)24(33)23(20-2-1-11-30-17-20)19-5-3-18(16-29)4-6-19/h1-11,17,23H,12-15H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Epichem Pty Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone

J Med Chem 56: 10158-70 (2013)


Article DOI: 10.1021/jm401610c
BindingDB Entry DOI: 10.7270/Q2VH5RT9
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
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 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 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 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 3A4


(Homo sapiens (Human))		BDBM50495155
PNG
(CHEMBL3104472)
Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1S/C23H21ClF3N3/c24-18-5-9-19(10-6-18)29-14-11-21(12-15-29)30(22-2-1-13-28-16-22)20-7-3-17(4-8-20)23(25,26)27/h1-10,13,16,21H,11-12,14-15H2
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Epichem Pty Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone

J Med Chem 56: 10158-70 (2013)


Article DOI: 10.1021/jm401610c
BindingDB Entry DOI: 10.7270/Q2VH5RT9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50495153
PNG
(CHEMBL3104374)
Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCN(CC1)C(=O)C(c1ccc(cc1)C#N)c1cccnc1
Show InChI InChI=1S/C25H24N4O3S/c1-33(31,32)23-10-8-22(9-11-23)28-13-15-29(16-14-28)25(30)24(21-3-2-12-27-18-21)20-6-4-19(17-26)5-7-20/h2-12,18,24H,13-16H2,1H3
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Epichem Pty Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone

J Med Chem 56: 10158-70 (2013)


Article DOI: 10.1021/jm401610c
BindingDB Entry DOI: 10.7270/Q2VH5RT9
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/an/a



Epichem Pty Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone

J Med Chem 56: 10158-70 (2013)


Article DOI: 10.1021/jm401610c
BindingDB Entry DOI: 10.7270/Q2VH5RT9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50495147
PNG
(CHEMBL3104487)
Show SMILES FC(F)(F)c1ccc(cn1)N1CCN(CC1)C(=O)C(c1ccc(cc1)C#N)c1cccnc1
Show InChI InChI=1S/C24H20F3N5O/c25-24(26,27)21-8-7-20(16-30-21)31-10-12-32(13-11-31)23(33)22(19-2-1-9-29-15-19)18-5-3-17(14-28)4-6-18/h1-9,15-16,22H,10-13H2
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Epichem Pty Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone

J Med Chem 56: 10158-70 (2013)


Article DOI: 10.1021/jm401610c
BindingDB Entry DOI: 10.7270/Q2VH5RT9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50495145
PNG
(CHEMBL3104489)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)C(c1ccc(cc1)C#N)c1cccnc1
Show InChI InChI=1S/C24H20F3N5O/c25-24(26,27)20-7-8-21(30-16-20)31-10-12-32(13-11-31)23(33)22(19-2-1-9-29-15-19)18-5-3-17(14-28)4-6-18/h1-9,15-16,22H,10-13H2
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Epichem Pty Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone

J Med Chem 56: 10158-70 (2013)


Article DOI: 10.1021/jm401610c
BindingDB Entry DOI: 10.7270/Q2VH5RT9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50495144
PNG
(CHEMBL3104476)
Show SMILES FC(F)(F)c1ccc(cc1)N1CCC(CC1)N(c1ccc(cc1)C#N)c1cccnc1
Show InChI InChI=1S/C24H21F3N4/c25-24(26,27)19-5-9-20(10-6-19)30-14-11-22(12-15-30)31(23-2-1-13-29-17-23)21-7-3-18(16-28)4-8-21/h1-10,13,17,22H,11-12,14-15H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Epichem Pty Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone

J Med Chem 56: 10158-70 (2013)


Article DOI: 10.1021/jm401610c
BindingDB Entry DOI: 10.7270/Q2VH5RT9
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50495143
PNG
(CHEMBL3104486)
Show SMILES FC(F)(F)c1ccc(cn1)N1CCN(CC1)C(=O)C(c1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1S/C23H20ClF3N4O/c24-18-5-3-16(4-6-18)21(17-2-1-9-28-14-17)22(32)31-12-10-30(11-13-31)19-7-8-20(29-15-19)23(25,26)27/h1-9,14-15,21H,10-13H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Epichem Pty Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone

J Med Chem 56: 10158-70 (2013)


Article DOI: 10.1021/jm401610c
BindingDB Entry DOI: 10.7270/Q2VH5RT9
More data for this
Ligand-Target Pair
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
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
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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
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)
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
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
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
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
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)