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PubMed code 22989911

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 CYP26A1


(Homo sapiens (Human))
BDBM50391726
PNG
(CHEMBL2146987)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc(Br)nc2)cc1)n1ccnc1
Show InChI InChI=1S/C20H21BrN4O2/c1-20(2,19(26)27-3)18(25-11-10-22-13-25)14-4-6-15(7-5-14)24-16-8-9-17(21)23-12-16/h4-13,18,24H,1-3H3
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n/an/a 5.70n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1-mediated retionic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation countin...


Bioorg Med Chem 20: 6080-8 (2012)


Article DOI: 10.1016/j.bmc.2012.08.044
BindingDB Entry DOI: 10.7270/Q2D21ZQD
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50391728
PNG
(CHEMBL2147090)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3OCOc3c2)cc1)n1cncn1
Show InChI InChI=1S/C21H22N4O4/c1-21(2,20(26)27-3)19(25-12-22-11-23-25)14-4-6-15(7-5-14)24-16-8-9-17-18(10-16)29-13-28-17/h4-12,19,24H,13H2,1-3H3
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n/an/a 6.70n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1-mediated retionic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation countin...


Bioorg Med Chem 20: 6080-8 (2012)


Article DOI: 10.1016/j.bmc.2012.08.044
BindingDB Entry DOI: 10.7270/Q2D21ZQD
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342141
PNG
(3-[4-(Benzo[1,3]dioxol-5-ylamino)-phenyl]-3-imidaz...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3OCOc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C22H23N3O4/c1-22(2,21(26)27-3)20(25-11-10-23-13-25)15-4-6-16(7-5-15)24-17-8-9-18-19(12-17)29-14-28-18/h4-13,20,24H,14H2,1-3H3
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n/an/a 8n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1-mediated retionic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation countin...


Bioorg Med Chem 20: 6080-8 (2012)


Article DOI: 10.1016/j.bmc.2012.08.044
BindingDB Entry DOI: 10.7270/Q2D21ZQD
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50391722
PNG
(CHEMBL2146981)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc(cc2)C(F)(F)F)cc1)n1ccnc1
Show InChI InChI=1S/C22H22F3N3O2/c1-21(2,20(29)30-3)19(28-13-12-26-14-28)15-4-8-17(9-5-15)27-18-10-6-16(7-11-18)22(23,24)25/h4-14,19,27H,1-3H3
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n/an/a 9.40n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1-mediated retionic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation countin...


Bioorg Med Chem 20: 6080-8 (2012)


Article DOI: 10.1016/j.bmc.2012.08.044
BindingDB Entry DOI: 10.7270/Q2D21ZQD
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50391719
PNG
(CHEMBL2147092)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3OCOc3c2)cc1)n1ccnc1C
Show InChI InChI=1S/C23H25N3O4/c1-15-24-11-12-26(15)21(23(2,3)22(27)28-4)16-5-7-17(8-6-16)25-18-9-10-19-20(13-18)30-14-29-19/h5-13,21,25H,14H2,1-4H3
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n/an/a>10n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1-mediated retionic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation countin...


Bioorg Med Chem 20: 6080-8 (2012)


Article DOI: 10.1016/j.bmc.2012.08.044
BindingDB Entry DOI: 10.7270/Q2D21ZQD
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50342140
PNG
(3-Imidazol-1-yl-2,2-dimethyl-3-(4-phenylaminopheny...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1ccnc1
Show InChI InChI=1S/C21H23N3O2/c1-21(2,20(25)26-3)19(24-14-13-22-15-24)16-9-11-18(12-10-16)23-17-7-5-4-6-8-17/h4-15,19,23H,1-3H3
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n/an/a 10n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1-mediated retionic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation countin...


Bioorg Med Chem 20: 6080-8 (2012)


Article DOI: 10.1016/j.bmc.2012.08.044
BindingDB Entry DOI: 10.7270/Q2D21ZQD
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50391724
PNG
(CHEMBL2146986)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2cc(C)c(OC)c(C)c2)cc1)n1ccnc1
Show InChI InChI=1S/C24H29N3O3/c1-16-13-20(14-17(2)21(16)29-5)26-19-9-7-18(8-10-19)22(27-12-11-25-15-27)24(3,4)23(28)30-6/h7-15,22,26H,1-6H3
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n/an/a 14n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1-mediated retionic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation countin...


Bioorg Med Chem 20: 6080-8 (2012)


Article DOI: 10.1016/j.bmc.2012.08.044
BindingDB Entry DOI: 10.7270/Q2D21ZQD
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50391721
PNG
(CHEMBL2146980)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc(C)cc2)cc1)n1ccnc1
Show InChI InChI=1S/C22H25N3O2/c1-16-5-9-18(10-6-16)24-19-11-7-17(8-12-19)20(25-14-13-23-15-25)22(2,3)21(26)27-4/h5-15,20,24H,1-4H3
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n/an/a 16n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1-mediated retionic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation countin...


Bioorg Med Chem 20: 6080-8 (2012)


Article DOI: 10.1016/j.bmc.2012.08.044
BindingDB Entry DOI: 10.7270/Q2D21ZQD
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50391718
PNG
(CHEMBL2146985)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2cc(OC)c(OC)c(OC)c2)cc1)n1ccnc1
Show InChI InChI=1S/C24H29N3O5/c1-24(2,23(28)32-6)22(27-12-11-25-15-27)16-7-9-17(10-8-16)26-18-13-19(29-3)21(31-5)20(14-18)30-4/h7-15,22,26H,1-6H3
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n/an/a 45n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1-mediated retionic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation countin...


Bioorg Med Chem 20: 6080-8 (2012)


Article DOI: 10.1016/j.bmc.2012.08.044
BindingDB Entry DOI: 10.7270/Q2D21ZQD
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50391729
PNG
(CHEMBL2147091)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1ccnc1C
Show InChI InChI=1S/C22H25N3O2/c1-16-23-14-15-25(16)20(22(2,3)21(26)27-4)17-10-12-19(13-11-17)24-18-8-6-5-7-9-18/h5-15,20,24H,1-4H3
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n/an/a 90n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1-mediated retionic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation countin...


Bioorg Med Chem 20: 6080-8 (2012)


Article DOI: 10.1016/j.bmc.2012.08.044
BindingDB Entry DOI: 10.7270/Q2D21ZQD
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50391717
PNG
(CHEMBL2146984)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc(cc2)[N+]([O-])=O)cc1)n1ccnc1
Show InChI InChI=1S/C21H22N4O4/c1-21(2,20(26)29-3)19(24-13-12-22-14-24)15-4-6-16(7-5-15)23-17-8-10-18(11-9-17)25(27)28/h4-14,19,23H,1-3H3
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n/an/a 100n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1-mediated retionic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation countin...


Bioorg Med Chem 20: 6080-8 (2012)


Article DOI: 10.1016/j.bmc.2012.08.044
BindingDB Entry DOI: 10.7270/Q2D21ZQD
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50391716
PNG
(CHEMBL2146978)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc(F)cc2)cc1)n1ccnc1
Show InChI InChI=1S/C21H22FN3O2/c1-21(2,20(26)27-3)19(25-13-12-23-14-25)15-4-8-17(9-5-15)24-18-10-6-16(22)7-11-18/h4-14,19,24H,1-3H3
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n/an/a 250n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1-mediated retionic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation countin...


Bioorg Med Chem 20: 6080-8 (2012)


Article DOI: 10.1016/j.bmc.2012.08.044
BindingDB Entry DOI: 10.7270/Q2D21ZQD
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50391720
PNG
(CHEMBL2146979)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc(Cl)cc2)cc1)n1ccnc1
Show InChI InChI=1S/C21H22ClN3O2/c1-21(2,20(26)27-3)19(25-13-12-23-14-25)15-4-8-17(9-5-15)24-18-10-6-16(22)7-11-18/h4-14,19,24H,1-3H3
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n/an/a 450n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1-mediated retionic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation countin...


Bioorg Med Chem 20: 6080-8 (2012)


Article DOI: 10.1016/j.bmc.2012.08.044
BindingDB Entry DOI: 10.7270/Q2D21ZQD
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50391727
PNG
(CHEMBL2147089)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc(Br)nc2)cc1)n1cncn1
Show InChI InChI=1S/C19H20BrN5O2/c1-19(2,18(26)27-3)17(25-12-21-11-23-25)13-4-6-14(7-5-13)24-15-8-9-16(20)22-10-15/h4-12,17,24H,1-3H3
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n/an/a 500n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1-mediated retionic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation countin...


Bioorg Med Chem 20: 6080-8 (2012)


Article DOI: 10.1016/j.bmc.2012.08.044
BindingDB Entry DOI: 10.7270/Q2D21ZQD
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50391723
PNG
(CHEMBL2146982)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc(OC)cc2)cc1)n1ccnc1
Show InChI InChI=1S/C22H25N3O3/c1-22(2,21(26)28-4)20(25-14-13-23-15-25)16-5-7-17(8-6-16)24-18-9-11-19(27-3)12-10-18/h5-15,20,24H,1-4H3
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n/an/a 700n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1-mediated retionic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation countin...


Bioorg Med Chem 20: 6080-8 (2012)


Article DOI: 10.1016/j.bmc.2012.08.044
BindingDB Entry DOI: 10.7270/Q2D21ZQD
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50391725
PNG
(CHEMBL2146983)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc(cc2)C#N)cc1)n1ccnc1
Show InChI InChI=1S/C22H22N4O2/c1-22(2,21(27)28-3)20(26-13-12-24-15-26)17-6-10-19(11-7-17)25-18-8-4-16(14-23)5-9-18/h4-13,15,20,25H,1-3H3
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n/an/a>1.00E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1-mediated retionic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation countin...


Bioorg Med Chem 20: 6080-8 (2012)


Article DOI: 10.1016/j.bmc.2012.08.044
BindingDB Entry DOI: 10.7270/Q2D21ZQD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%