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PDB code 2V0M

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 14 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 3A

  (479/479 = 100%)
(Homo sapiens (Human))
BDBM151585
PNG
(US8987315, Ketoconazole | US9180183, Ketoconazole ...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
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US Patent
n/an/a 12n/an/an/an/an/a37



Telormedix SA

US Patent


Assay Description
The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds w...


US Patent US9180183 (2015)


BindingDB Entry DOI: 10.7270/Q2B27T2W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A

  (479/479 = 100%)
(Homo sapiens (Human))
BDBM151585
PNG
(US8987315, Ketoconazole | US9180183, Ketoconazole ...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
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n/an/a 12n/an/an/an/an/an/a



Telormedix SA

US Patent


Assay Description
The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds w...


US Patent US9173935 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P8S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A

  (479/479 = 100%)
(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


J Med Chem 54: 534-47 (2011)


Article DOI: 10.1021/jm1009082
BindingDB Entry DOI: 10.7270/Q2WH2Q7F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A

  (479/479 = 100%)
(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate addition


Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A

  (479/479 = 100%)
(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a<62n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsome


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A

  (479/479 = 100%)
(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as remaining enzyme activity by measuring conversion of luciferin-PPXE into D-luciferin by luminescen...


J Med Chem 58: 5274-86 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00578
BindingDB Entry DOI: 10.7270/Q2251KXG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A

  (479/479 = 100%)
(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as conversion of luciferin-PPXE to D-luciferin by luminescence Glo assay


Eur J Med Chem 103: 238-51 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.014
BindingDB Entry DOI: 10.7270/Q25M67JQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A

  (479/479 = 100%)
(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 assessed as effect on conversion of beetle D-luciferin derivative into D-luciferin by firefly luciferase based...


Bioorg Med Chem 23: 2548-61 (2015)


Article DOI: 10.1016/j.bmc.2015.03.038
BindingDB Entry DOI: 10.7270/Q2HM5B49
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A

  (479/479 = 100%)
(Homo sapiens (Human))
BDBM151585
PNG
(US8987315, Ketoconazole | US9180183, Ketoconazole ...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
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US Patent
n/an/a 150n/an/an/an/an/an/a



Innocrin Pharmaceuticals, Inc.

US Patent


Assay Description
Solutions of each test compound were separately prepared at concentrations of 20000, 6000, 2000, 600, 200, and 60 uM by serial dilution with DMSO:MeC...


US Patent US8987315 (2015)


BindingDB Entry DOI: 10.7270/Q2R78CZ0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A

  (479/479 = 100%)
(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in insect cell microsomes preincubated for 10 mins by fluorescence assay


Bioorg Med Chem Lett 25: 297-301 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.046
BindingDB Entry DOI: 10.7270/Q2R2130R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A

  (479/479 = 100%)
(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 280n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A

  (479/479 = 100%)
(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 1.26E+3n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of progesterone 6-beta-hydroxylase in rat hepatic microsomes


J Med Chem 35: 2818-25 (1992)


Article DOI: 10.1021/jm00093a015
BindingDB Entry DOI: 10.7270/Q24Q7SZT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A

  (479/479 = 100%)
(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay


ACS Med Chem Lett 5: 999-1004 (2014)


Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 19A1


(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 1.10E+5n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of progesterone 6-beta-hydroxylase in rat hepatic microsomes


J Med Chem 35: 2818-25 (1992)


Article DOI: 10.1021/jm00093a015
BindingDB Entry DOI: 10.7270/Q24Q7SZT
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output