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PubMed code 26365710

Compile data set for download or QSAR
Found 26 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 P450 26A1


(Homo sapiens (Human))		BDBM50342128
PNG
(3-Imidazol-1-yl-2-methyl-3-[4-(naphthalen-2-ylamin...)
Show SMILES COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
Show InChI InChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-15-14-26-17-28)19-9-11-21(12-10-19)27-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23,27H,1-3H3
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n/an/a 3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 (unknown origin)

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50377963
PNG
(CHEMBL224305 | R-115866)
Show SMILES CCC(CC)[C@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1 |r|
Show InChI InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)/t20-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 (unknown origin)

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50120455
PNG
(CHEMBL3617993)
Show SMILES CC(C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1)N(C)C
Show InChI InChI=1S/C20H22N6S/c1-14(25(2)3)19(26-13-21-12-22-26)15-8-10-16(11-9-15)23-20-24-17-6-4-5-7-18(17)27-20/h4-14,19H,1-3H3,(H,23,24)
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n/an/a 10n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 (unknown origin)

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50162789
PNG
(CHEMBL180856 | [2-(6-Benzyloxy-naphthalen-2-yl)-2-...)
Show SMILES CC(C(c1ccc2cc(OCc3ccccc3)ccc2c1)n1ccnc1)N(C)C
Show InChI InChI=1S/C25H27N3O/c1-19(27(2)3)25(28-14-13-26-18-28)23-10-9-22-16-24(12-11-21(22)15-23)29-17-20-7-5-4-6-8-20/h4-16,18-19,25H,17H2,1-3H3
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n/an/a 50n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP26A1 (unknown origin)

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50120461
PNG
(CHEMBL3617983)
Show SMILES COC(=O)C(Cn1ccnc1)NC(=O)c1c(C)nn(c1Cl)-c1ccccc1
Show InChI InChI=1S/C18H18ClN5O3/c1-12-15(16(19)24(22-12)13-6-4-3-5-7-13)17(25)21-14(18(26)27-2)10-23-9-8-20-11-23/h3-9,11,14H,10H2,1-2H3,(H,21,25)
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n/an/a 220n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


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

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50120456
PNG
(CHEMBL3617978)
Show SMILES COC(=O)C(Cn1ccnc1)NC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H19N3O3/c1-26-20(25)18(13-23-12-11-21-14-23)22-19(24)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-12,14,18H,13H2,1H3,(H,22,24)
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n/an/a 370n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


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

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50120484
PNG
(CHEMBL3617988)
Show SMILES COC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C15H14N4O3S/c1-22-15(21)11(8-19-7-6-16-9-19)17-13(20)14-18-10-4-2-3-5-12(10)23-14/h2-7,9,11H,8H2,1H3,(H,17,20)
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n/an/a 410n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


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

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50120466
PNG
(CHEMBL3617986)
Show SMILES CC(C)OC(=O)C(Cn1ccnc1)NC(=O)c1c(C)nn(c1Cl)-c1ccccc1
Show InChI InChI=1S/C20H22ClN5O3/c1-13(2)29-20(28)16(11-25-10-9-22-12-25)23-19(27)17-14(3)24-26(18(17)21)15-7-5-4-6-8-15/h4-10,12-13,16H,11H2,1-3H3,(H,23,27)
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n/an/a 460n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


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

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50120459
PNG
(CHEMBL3617981)
Show SMILES CC(C)OC(=O)C(Cn1ccnc1)NC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H23N3O3/c1-16(2)28-22(27)20(14-25-13-12-23-15-25)24-21(26)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-13,15-16,20H,14H2,1-2H3,(H,24,26)
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n/an/a 540n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


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

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50120463
PNG
(CHEMBL3617984)
Show SMILES CCOC(=O)C(Cn1ccnc1)NC(=O)c1c(C)nn(c1Cl)-c1ccccc1
Show InChI InChI=1S/C19H20ClN5O3/c1-3-28-19(27)15(11-24-10-9-21-12-24)22-18(26)16-13(2)23-25(17(16)20)14-7-5-4-6-8-14/h4-10,12,15H,3,11H2,1-2H3,(H,22,26)
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n/an/a 600n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


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

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50120464
PNG
(CHEMBL3617985)
Show SMILES CCCOC(=O)C(Cn1ccnc1)NC(=O)c1c(C)nn(c1Cl)-c1ccccc1
Show InChI InChI=1S/C20H22ClN5O3/c1-3-11-29-20(28)16(12-25-10-9-22-13-25)23-19(27)17-14(2)24-26(18(17)21)15-7-5-4-6-8-15/h4-10,13,16H,3,11-12H2,1-2H3,(H,23,27)
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n/an/a 620n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


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

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50120487
PNG
(CHEMBL3617991)
Show SMILES CC(C)OC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C17H18N4O3S/c1-11(2)24-17(23)13(9-21-8-7-18-10-21)19-15(22)16-20-12-5-3-4-6-14(12)25-16/h3-8,10-11,13H,9H2,1-2H3,(H,19,22)
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n/an/a 630n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


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

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50120457
PNG
(CHEMBL3617979)
Show SMILES CCOC(=O)C(Cn1ccnc1)NC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H21N3O3/c1-2-27-21(26)19(14-24-13-12-22-15-24)23-20(25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-13,15,19H,2,14H2,1H3,(H,23,25)
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n/an/a 650n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


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

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(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 690n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) incubated for 45 mins using NADPH by fluorescence assay

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50120485
PNG
(CHEMBL3617989)
Show SMILES CCOC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C16H16N4O3S/c1-2-23-16(22)12(9-20-8-7-17-10-20)18-14(21)15-19-11-5-3-4-6-13(11)24-15/h3-8,10,12H,2,9H2,1H3,(H,18,21)
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n/an/a 740n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


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

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50120458
PNG
(CHEMBL3617980)
Show SMILES CCCOC(=O)C(Cn1ccnc1)NC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H23N3O3/c1-2-14-28-22(27)20(15-25-13-12-23-16-25)24-21(26)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-13,16,20H,2,14-15H2,1H3,(H,24,26)
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n/an/a 790n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


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

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50120486
PNG
(CHEMBL3617990)
Show SMILES CCCOC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C17H18N4O3S/c1-2-9-24-17(23)13(10-21-8-7-18-11-21)19-15(22)16-20-12-5-3-4-6-14(12)25-16/h3-8,11,13H,2,9-10H2,1H3,(H,19,22)
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n/an/a 840n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


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

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(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 890n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


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

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50120460
PNG
(CHEMBL3617982)
Show SMILES CC(C)COC(=O)C(Cn1ccnc1)NC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C23H25N3O3/c1-17(2)15-29-23(28)21(14-26-13-12-24-16-26)25-22(27)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-13,16-17,21H,14-15H2,1-2H3,(H,25,27)
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n/an/a 970n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


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

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50120476
PNG
(CHEMBL3617987)
Show SMILES CC(C)COC(=O)C(Cn1ccnc1)NC(=O)c1c(C)nn(c1Cl)-c1ccccc1
Show InChI InChI=1S/C21H24ClN5O3/c1-14(2)12-30-21(29)17(11-26-10-9-23-13-26)24-20(28)18-15(3)25-27(19(18)22)16-7-5-4-6-8-16/h4-10,13-14,17H,11-12H2,1-3H3,(H,24,28)
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PubMed
n/an/a 1.02E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


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

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 26A1


(Homo sapiens (Human))		BDBM50120488
PNG
(CHEMBL3617992)
Show SMILES CC(C)COC(=O)C(Cn1ccnc1)NC(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C18H20N4O3S/c1-12(2)10-25-18(24)14(9-22-8-7-19-11-22)20-16(23)17-21-13-5-3-4-6-15(13)26-17/h3-8,11-12,14H,9-10H2,1-2H3,(H,20,23)
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n/an/a 1.11E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


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

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50120461
PNG
(CHEMBL3617983)
Show SMILES COC(=O)C(Cn1ccnc1)NC(=O)c1c(C)nn(c1Cl)-c1ccccc1
Show InChI InChI=1S/C18H18ClN5O3/c1-12-15(16(19)24(22-12)13-6-4-3-5-7-13)17(25)21-14(18(26)27-2)10-23-9-8-20-11-23/h3-9,11,14H,10H2,1-2H3,(H,21,25)
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n/an/a 1.17E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) incubated for 45 mins using NADPH by fluorescence assay

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(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 4.76E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) incubated for 45 mins using NADPH and ATRA by HPLC assay

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50120466
PNG
(CHEMBL3617986)
Show SMILES CC(C)OC(=O)C(Cn1ccnc1)NC(=O)c1c(C)nn(c1Cl)-c1ccccc1
Show InChI InChI=1S/C20H22ClN5O3/c1-13(2)29-20(28)16(11-25-10-9-22-12-25)23-19(27)17-14(3)24-26(18(17)21)15-7-5-4-6-8-15/h4-10,12-13,16H,11H2,1-3H3,(H,23,27)
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n/an/a 4.92E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) incubated for 45 mins using NADPH by fluorescence assay

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50120461
PNG
(CHEMBL3617983)
Show SMILES COC(=O)C(Cn1ccnc1)NC(=O)c1c(C)nn(c1Cl)-c1ccccc1
Show InChI InChI=1S/C18H18ClN5O3/c1-12-15(16(19)24(22-12)13-6-4-3-5-7-13)17(25)21-14(18(26)27-2)10-23-9-8-20-11-23/h3-9,11,14H,10H2,1-2H3,(H,21,25)
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n/an/a 5.56E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) incubated for 45 mins using NADPH and ATRA by HPLC assay

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50120466
PNG
(CHEMBL3617986)
Show SMILES CC(C)OC(=O)C(Cn1ccnc1)NC(=O)c1c(C)nn(c1Cl)-c1ccccc1
Show InChI InChI=1S/C20H22ClN5O3/c1-13(2)29-20(28)16(11-25-10-9-22-12-25)23-19(27)17-14(3)24-26(18(17)21)15-7-5-4-6-8-15/h4-10,12-13,16H,11H2,1-3H3,(H,23,27)
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n/an/a 9.64E+3n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) incubated for 45 mins using NADPH and ATRA by HPLC assay

Bioorg Med Chem 23: 6763-73 (2015)


Article DOI: 10.1016/j.bmc.2015.08.019
BindingDB Entry DOI: 10.7270/Q2668G0C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%