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PubMed code 25684424

Compile data set for download or QSAR
Found 22 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))
BDBM50063073
PNG
(CHEMBL3398418)
Show SMILES Cc1nn(c(Cl)c1C(=O)NC(CC(O)=O)c1ccccc1Br)-c1ccccc1
Show InChI InChI=1/C20H17BrClN3O3/c1-12-18(19(22)25(24-12)13-7-3-2-4-8-13)20(28)23-16(11-17(26)27)14-9-5-6-10-15(14)21/h2-10,16H,11H2,1H3,(H,23,28)(H,26,27)
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n/an/a 1.36E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063076
PNG
(CHEMBL3398420)
Show SMILES Cc1nn(c(Cl)c1C(=O)NC(CC(O)=O)c1cccc(Br)c1)-c1ccccc1
Show InChI InChI=1/C20H17BrClN3O3/c1-12-18(19(22)25(24-12)15-8-3-2-4-9-15)20(28)23-16(11-17(26)27)13-6-5-7-14(21)10-13/h2-10,16H,11H2,1H3,(H,23,28)(H,26,27)
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n/an/a 1.87E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063066
PNG
(CHEMBL3398417)
Show SMILES Cc1nn(c(Cl)c1C(=O)NC(CC(O)=O)c1ccc(Cl)c(Cl)c1)-c1ccccc1
Show InChI InChI=1/C20H16Cl3N3O3/c1-11-18(19(23)26(25-11)13-5-3-2-4-6-13)20(29)24-16(10-17(27)28)12-7-8-14(21)15(22)9-12/h2-9,16H,10H2,1H3,(H,24,29)(H,27,28)
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n/an/a 2.07E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063084
PNG
(CHEMBL3398412)
Show SMILES Cc1cc(C(=O)NC(CC(O)=O)c2ccccc2Br)c(C)o1
Show InChI InChI=1/C16H16BrNO4/c1-9-7-12(10(2)22-9)16(21)18-14(8-15(19)20)11-5-3-4-6-13(11)17/h3-7,14H,8H2,1-2H3,(H,18,21)(H,19,20)
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n/an/a 2.34E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50176808
PNG
(5-[(3-Chloro-phenyl)-imidazol-1-yl-methyl]-1H-benz...)
Show SMILES Clc1cccc(c1)C(c1ccc2nc[nH]c2c1)n1ccnc1
Show InChI InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)
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n/an/a 2.45E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063080
PNG
(CHEMBL3398403)
Show SMILES Cc1oc(cc1C(=O)NC(CC(O)=O)c1ccc(Cl)c(Cl)c1)C(C)(C)C
Show InChI InChI=1/C19H21Cl2NO4/c1-10-12(8-16(26-10)19(2,3)4)18(25)22-15(9-17(23)24)11-5-6-13(20)14(21)7-11/h5-8,15H,9H2,1-4H3,(H,22,25)(H,23,24)
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n/an/a 2.62E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063069
PNG
(CHEMBL3398409)
Show SMILES Cc1cc(C(=O)NC(CC(O)=O)c2ccc(Cl)cc2)c(C)o1
Show InChI InChI=1/C16H16ClNO4/c1-9-7-13(10(2)22-9)16(21)18-14(8-15(19)20)11-3-5-12(17)6-4-11/h3-7,14H,8H2,1-2H3,(H,18,21)(H,19,20)
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n/an/a 2.73E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063079
PNG
(CHEMBL3398404)
Show SMILES Cc1oc(cc1C(=O)NC(CC(O)=O)c1cccc(F)c1)C(C)(C)C
Show InChI InChI=1/C19H22FNO4/c1-11-14(9-16(25-11)19(2,3)4)18(24)21-15(10-17(22)23)12-6-5-7-13(20)8-12/h5-9,15H,10H2,1-4H3,(H,21,24)(H,22,23)
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n/an/a 2.81E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063072
PNG
(CHEMBL3398407)
Show SMILES Cc1cc(C(=O)NC(CC(O)=O)c2ccc(Cl)c(Cl)c2)c(C)o1
Show InChI InChI=1/C16H15Cl2NO4/c1-8-5-11(9(2)23-8)16(22)19-14(7-15(20)21)10-3-4-12(17)13(18)6-10/h3-6,14H,7H2,1-2H3,(H,19,22)(H,20,21)
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n/an/a 2.83E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063075
PNG
(CHEMBL3398405)
Show SMILES Cc1oc(cc1C(=O)NC(CC(O)=O)c1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1/C19H22ClNO4/c1-11-14(9-16(25-11)19(2,3)4)18(24)21-15(10-17(22)23)12-5-7-13(20)8-6-12/h5-9,15H,10H2,1-4H3,(H,21,24)(H,22,23)
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n/an/a 3.02E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063082
PNG
(CHEMBL3398401)
Show SMILES Cc1oc(cc1C(=O)NC(CC(O)=O)c1cccc(c1)[N+]([O-])=O)C(C)(C)C
Show InChI InChI=1/C19H22N2O6/c1-11-14(9-16(27-11)19(2,3)4)18(24)20-15(10-17(22)23)12-6-5-7-13(8-12)21(25)26/h5-9,15H,10H2,1-4H3,(H,20,24)(H,22,23)
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n/an/a 3.04E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063070
PNG
(CHEMBL3398408)
Show SMILES Cc1cc(C(=O)NC(CC(O)=O)c2ccc(C)cc2)c(C)o1
Show InChI InChI=1/C17H19NO4/c1-10-4-6-13(7-5-10)15(9-16(19)20)18-17(21)14-8-11(2)22-12(14)3/h4-8,15H,9H2,1-3H3,(H,18,21)(H,19,20)
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n/an/a 3.09E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063085
PNG
(CHEMBL3398413)
Show SMILES CCCn1c(C)c(cc1C(C)(C)C)C(=O)NC(CC(O)=O)c1ccccc1Br
Show InChI InChI=1/C22H29BrN2O3/c1-6-11-25-14(2)16(12-19(25)22(3,4)5)21(28)24-18(13-20(26)27)15-9-7-8-10-17(15)23/h7-10,12,18H,6,11,13H2,1-5H3,(H,24,28)(H,26,27)
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n/an/a 3.13E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063067
PNG
(CHEMBL3398411)
Show SMILES Cc1cc(C(=O)NC(CC(O)=O)c2cccc(C)c2)c(C)o1
Show InChI InChI=1/C17H19NO4/c1-10-5-4-6-13(7-10)15(9-16(19)20)18-17(21)14-8-11(2)22-12(14)3/h4-8,15H,9H2,1-3H3,(H,18,21)(H,19,20)
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n/an/a 3.14E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063077
PNG
(CHEMBL3398421)
Show SMILES Cc1oc(cc1C(=O)NC(CC(O)=O)c1ccccc1)C(C)(C)C
Show InChI InChI=1/C19H23NO4/c1-12-14(10-16(24-12)19(2,3)4)18(23)20-15(11-17(21)22)13-8-6-5-7-9-13/h5-10,15H,11H2,1-4H3,(H,20,23)(H,21,22)
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n/an/a 3.21E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063078
PNG
(CHEMBL3398419)
Show SMILES Cc1nn(c(Cl)c1C(=O)NC(CC(O)=O)c1ccc(cc1)C(C)(C)C)-c1ccccc1
Show InChI InChI=1/C24H26ClN3O3/c1-15-21(22(25)28(27-15)18-8-6-5-7-9-18)23(31)26-19(14-20(29)30)16-10-12-17(13-11-16)24(2,3)4/h5-13,19H,14H2,1-4H3,(H,26,31)(H,29,30)
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n/an/a 3.22E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063081
PNG
(CHEMBL3398402)
Show SMILES Cc1oc(cc1C(=O)NC(CC(O)=O)c1ccc(C)cc1)C(C)(C)C
Show InChI InChI=1/C20H25NO4/c1-12-6-8-14(9-7-12)16(11-18(22)23)21-19(24)15-10-17(20(3,4)5)25-13(15)2/h6-10,16H,11H2,1-5H3,(H,21,24)(H,22,23)
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n/an/a 3.26E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063087
PNG
(CHEMBL3398415)
Show SMILES CCCn1c(C)c(cc1C(C)(C)C)C(=O)NC(CC(O)=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1/C22H29N3O5/c1-6-11-24-14(2)16(12-19(24)22(3,4)5)21(28)23-17(13-20(26)27)15-9-7-8-10-18(15)25(29)30/h7-10,12,17H,6,11,13H2,1-5H3,(H,23,28)(H,26,27)
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n/an/a 3.35E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063083
PNG
(CHEMBL3398416)
Show SMILES CCCn1c(C)c(cc1C(C)(C)C)C(=O)NC(CC(O)=O)c1ccc(OC)cc1
Show InChI InChI=1/C23H32N2O4/c1-7-12-25-15(2)18(13-20(25)23(3,4)5)22(28)24-19(14-21(26)27)16-8-10-17(29-6)11-9-16/h8-11,13,19H,7,12,14H2,1-6H3,(H,24,28)(H,26,27)
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n/an/a 3.48E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063068
PNG
(CHEMBL3398410)
Show SMILES CC(C)c1ccc(cc1)C(CC(O)=O)NC(=O)c1cc(C)oc1C
Show InChI InChI=1/C19H23NO4/c1-11(2)14-5-7-15(8-6-14)17(10-18(21)22)20-19(23)16-9-12(3)24-13(16)4/h5-9,11,17H,10H2,1-4H3,(H,20,23)(H,21,22)
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PC sid
UniChem
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n/an/a 4.02E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063074
PNG
(CHEMBL3398406)
Show SMILES CC(C)c1ccc(cc1)C(CC(O)=O)NC(=O)c1cc(oc1C)C(C)(C)C
Show InChI InChI=1/C22H29NO4/c1-13(2)15-7-9-16(10-8-15)18(12-20(24)25)23-21(26)17-11-19(22(4,5)6)27-14(17)3/h7-11,13,18H,12H2,1-6H3,(H,23,26)(H,24,25)
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n/an/a 5.07E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
Cytochrome CYP26A1


(Homo sapiens (Human))
BDBM50063086
PNG
(CHEMBL3398414)
Show SMILES CCCn1c(C)c(cc1C(C)(C)C)C(=O)NC(CC(O)=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1/C26H38N2O3/c1-9-14-28-17(2)20(15-22(28)26(6,7)8)24(31)27-21(16-23(29)30)18-10-12-19(13-11-18)25(3,4)5/h10-13,15,21H,9,14,16H2,1-8H3,(H,27,31)(H,29,30)
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n/an/a 5.19E+3n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 in ATRA-induced human HL60 cell microsomes incubated for 30 mins using ATRA and NADPH by HPLC method


Bioorg Med Chem 23: 1356-65 (2015)


Article DOI: 10.1016/j.bmc.2014.11.036
BindingDB Entry DOI: 10.7270/Q2416ZQG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%