new BindingDB logo
myBDB logout

PubMed code 22727372

Compile data set for download or QSAR
Found 14 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))
BDBM50401154
PNG
(CHEMBL2205775)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1cncn1
Show InChI InChI=1S/C20H22N4O2/c1-20(2,19(25)26-3)18(24-14-21-13-22-24)15-9-11-17(12-10-15)23-16-7-5-4-6-8-16/h4-14,18,23H,1-3H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counter analysis


Bioorg Med Chem 20: 4201-7 (2012)


Article DOI: 10.1016/j.bmc.2012.05.076
BindingDB Entry DOI: 10.7270/Q2CZ3895
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50401160
PNG
(CHEMBL2205778)
Show SMILES CC(C)(C(c1ccc(Nc2ccc(cc2)C(O)=O)cc1)n1cncn1)C(O)=O
Show InChI InChI=1S/C20H20N4O4/c1-20(2,19(27)28)17(24-12-21-11-22-24)13-3-7-15(8-4-13)23-16-9-5-14(6-10-16)18(25)26/h3-12,17,23H,1-2H3,(H,25,26)(H,27,28)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 85n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counter analysis


Bioorg Med Chem 20: 4201-7 (2012)


Article DOI: 10.1016/j.bmc.2012.05.076
BindingDB Entry DOI: 10.7270/Q2CZ3895
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50401162
PNG
(CHEMBL2205776)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc(cc2)C(C)=O)cc1)n1cncn1
Show InChI InChI=1S/C22H24N4O3/c1-15(27)16-5-9-18(10-6-16)25-19-11-7-17(8-12-19)20(26-14-23-13-24-26)22(2,3)21(28)29-4/h5-14,20,25H,1-4H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 95n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counter analysis


Bioorg Med Chem 20: 4201-7 (2012)


Article DOI: 10.1016/j.bmc.2012.05.076
BindingDB Entry DOI: 10.7270/Q2CZ3895
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50401154
PNG
(CHEMBL2205775)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1cncn1
Show InChI InChI=1S/C20H22N4O2/c1-20(2,19(25)26-3)18(24-14-21-13-22-24)15-9-11-17(12-10-15)23-16-7-5-4-6-8-16/h4-14,18,23H,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes


Bioorg Med Chem 20: 4201-7 (2012)


Article DOI: 10.1016/j.bmc.2012.05.076
BindingDB Entry DOI: 10.7270/Q2CZ3895
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50401159
PNG
(CHEMBL2205779)
Show SMILES CNC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1ccnc1
Show InChI InChI=1S/C21H24N4O/c1-21(2,20(26)22-3)19(25-14-13-23-15-25)16-9-11-18(12-10-16)24-17-7-5-4-6-8-17/h4-15,19,24H,1-3H3,(H,22,26)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counter analysis


Bioorg Med Chem 20: 4201-7 (2012)


Article DOI: 10.1016/j.bmc.2012.05.076
BindingDB Entry DOI: 10.7270/Q2CZ3895
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50401158
PNG
(CHEMBL2205780)
Show SMILES CCNC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1ccnc1
Show InChI InChI=1S/C22H26N4O/c1-4-24-21(27)22(2,3)20(26-15-14-23-16-26)17-10-12-19(13-11-17)25-18-8-6-5-7-9-18/h5-16,20,25H,4H2,1-3H3,(H,24,27)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 250n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counter analysis


Bioorg Med Chem 20: 4201-7 (2012)


Article DOI: 10.1016/j.bmc.2012.05.076
BindingDB Entry DOI: 10.7270/Q2CZ3895
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50401156
PNG
(CHEMBL2205782)
Show SMILES CNC(=O)C(C)(C)C(c1ccc(Nc2ccc(Cl)cc2)cc1)n1ccnc1
Show InChI InChI=1S/C21H23ClN4O/c1-21(2,20(27)23-3)19(26-13-12-24-14-26)15-4-8-17(9-5-15)25-18-10-6-16(22)7-11-18/h4-14,19,25H,1-3H3,(H,23,27)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counter analysis


Bioorg Med Chem 20: 4201-7 (2012)


Article DOI: 10.1016/j.bmc.2012.05.076
BindingDB Entry DOI: 10.7270/Q2CZ3895
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50401161
PNG
(CHEMBL2205777)
Show SMILES CC(C)(C(c1ccc(Nc2ccccc2)cc1)n1ccnc1)C(O)=O
Show InChI InChI=1S/C20H21N3O2/c1-20(2,19(24)25)18(23-13-12-21-14-23)15-8-10-17(11-9-15)22-16-6-4-3-5-7-16/h3-14,18,22H,1-2H3,(H,24,25)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counter analysis


Bioorg Med Chem 20: 4201-7 (2012)


Article DOI: 10.1016/j.bmc.2012.05.076
BindingDB Entry DOI: 10.7270/Q2CZ3895
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50401155
PNG
(CHEMBL2205783)
Show SMILES CNC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1cncn1
Show InChI InChI=1S/C20H23N5O/c1-20(2,19(26)21-3)18(25-14-22-13-23-25)15-9-11-17(12-10-15)24-16-7-5-4-6-8-16/h4-14,18,24H,1-3H3,(H,21,26)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counter analysis


Bioorg Med Chem 20: 4201-7 (2012)


Article DOI: 10.1016/j.bmc.2012.05.076
BindingDB Entry DOI: 10.7270/Q2CZ3895
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50401157
PNG
(CHEMBL2205781)
Show SMILES CNC(=O)C(C)(C)C(c1ccc(Nc2ccc(OC)cc2)cc1)n1ccnc1
Show InChI InChI=1S/C22H26N4O2/c1-22(2,21(27)23-3)20(26-14-13-24-15-26)16-5-7-17(8-6-16)25-18-9-11-19(28-4)12-10-18/h5-15,20,25H,1-4H3,(H,23,27)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counter analysis


Bioorg Med Chem 20: 4201-7 (2012)


Article DOI: 10.1016/j.bmc.2012.05.076
BindingDB Entry DOI: 10.7270/Q2CZ3895
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50401154
PNG
(CHEMBL2205775)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1cncn1
Show InChI InChI=1S/C20H22N4O2/c1-20(2,19(25)26-3)18(24-14-21-13-22-24)15-9-11-17(12-10-15)23-16-7-5-4-6-8-16/h4-14,18,23H,1-3H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes


Bioorg Med Chem 20: 4201-7 (2012)


Article DOI: 10.1016/j.bmc.2012.05.076
BindingDB Entry DOI: 10.7270/Q2CZ3895
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50401154
PNG
(CHEMBL2205775)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1cncn1
Show InChI InChI=1S/C20H22N4O2/c1-20(2,19(25)26-3)18(24-14-21-13-22-24)15-9-11-17(12-10-15)23-16-7-5-4-6-8-16/h4-14,18,23H,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.20E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes


Bioorg Med Chem 20: 4201-7 (2012)


Article DOI: 10.1016/j.bmc.2012.05.076
BindingDB Entry DOI: 10.7270/Q2CZ3895
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50401154
PNG
(CHEMBL2205775)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1cncn1
Show InChI InChI=1S/C20H22N4O2/c1-20(2,19(25)26-3)18(24-14-21-13-22-24)15-9-11-17(12-10-15)23-16-7-5-4-6-8-16/h4-14,18,23H,1-3H3
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.50E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes


Bioorg Med Chem 20: 4201-7 (2012)


Article DOI: 10.1016/j.bmc.2012.05.076
BindingDB Entry DOI: 10.7270/Q2CZ3895
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50401154
PNG
(CHEMBL2205775)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1cncn1
Show InChI InChI=1S/C20H22N4O2/c1-20(2,19(25)26-3)18(24-14-21-13-22-24)15-9-11-17(12-10-15)23-16-7-5-4-6-8-16/h4-14,18,23H,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.10E+3n/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes


Bioorg Med Chem 20: 4201-7 (2012)


Article DOI: 10.1016/j.bmc.2012.05.076
BindingDB Entry DOI: 10.7270/Q2CZ3895
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%