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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Phylloquinone omega-hydroxylase CYP4F2'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Phylloquinone omega-hydroxylase CYP4F2


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
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-/m0/s1
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740n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human CYP4F2 in human liver microsomes assessed as fingolimod metabolism


Drug Metab Dispos 39: 191-8 (2011)


Article DOI: 10.1124/dmd.110.035378
BindingDB Entry DOI: 10.7270/Q28917MJ
More data for this
Ligand-Target Pair
Phylloquinone omega-hydroxylase CYP4F2


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
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-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP4F2 assessed as fingolimod metabolism


Drug Metab Dispos 39: 191-8 (2011)


Article DOI: 10.1124/dmd.110.035378
BindingDB Entry DOI: 10.7270/Q28917MJ
More data for this
Ligand-Target Pair
Phylloquinone omega-hydroxylase CYP4F2


(Homo sapiens (Human))
BDBM50527963
PNG
(CHEMBL4557940)
Show SMILES OC(=O)CCCCCCCNn1nnc2ccccc12
Show InChI InChI=1S/C14H20N4O2/c19-14(20)10-4-2-1-3-7-11-15-18-13-9-6-5-8-12(13)16-17-18/h5-6,8-9,15H,1-4,7,10-11H2,(H,19,20)
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n/an/a 2.12E+5n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP4F2 expressed in baculovirus infected insect cells using Luc-4F2/3 as substrate after 10 mins in presence of NADPH...


J Med Chem 63: 4824-4836 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00101
More data for this
Ligand-Target Pair
Phylloquinone omega-hydroxylase CYP4F2


(Homo sapiens (Human))
BDBM50527963
PNG
(CHEMBL4557940)
Show SMILES OC(=O)CCCCCCCNn1nnc2ccccc12
Show InChI InChI=1S/C14H20N4O2/c19-14(20)10-4-2-1-3-7-11-15-18-13-9-6-5-8-12(13)16-17-18/h5-6,8-9,15H,1-4,7,10-11H2,(H,19,20)
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n/an/a 2.21E+5n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP4F2 expressed in baculovirus infected insect cells using Luc-4F2/3 as substrate preincubated with NADPH for 30 min...


J Med Chem 63: 4824-4836 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00101
More data for this
Ligand-Target Pair
Phylloquinone omega-hydroxylase CYP4F2


(Homo sapiens (Human))
BDBM50527962
PNG
(CHEMBL4442292)
Show SMILES OC(=O)CCCCCNn1nnc2ccccc12
Show InChI InChI=1S/C12H16N4O2/c17-12(18)8-2-1-5-9-13-16-11-7-4-3-6-10(11)14-15-16/h3-4,6-7,13H,1-2,5,8-9H2,(H,17,18)
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n/an/a 6.47E+5n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP4F2 expressed in baculovirus infected insect cells using Luc-4F2/3 as substrate preincubated with NADPH for 30 min...


J Med Chem 63: 4824-4836 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00101
More data for this
Ligand-Target Pair
Phylloquinone omega-hydroxylase CYP4F2


(Homo sapiens (Human))
BDBM50527962
PNG
(CHEMBL4442292)
Show SMILES OC(=O)CCCCCNn1nnc2ccccc12
Show InChI InChI=1S/C12H16N4O2/c17-12(18)8-2-1-5-9-13-16-11-7-4-3-6-10(11)14-15-16/h3-4,6-7,13H,1-2,5,8-9H2,(H,17,18)
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n/an/a 1.13E+6n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP4F2 expressed in baculovirus infected insect cells using Luc-4F2/3 as substrate after 10 mins in presence of NADPH...


J Med Chem 63: 4824-4836 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00101
More data for this
Ligand-Target Pair