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PubMed code 22365751

Compile data set for download or QSAR
Found 45 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
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50379619
PNG
(CHEMBL2013052)
Show SMILES CC(C)C(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H38N2O3/c1-19(2)25(29)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-4-3-5-21/h6-7,18-19,21-22H,3-5,8-17H2,1-2H3
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2n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50379614
PNG
(CHEMBL2013048)
Show SMILES C1CC(C1)N1CCC2(CC1)CCc1cc(OC3CCNCC3)ccc1O2
Show InChI InChI=1S/C22H32N2O2/c1-2-18(3-1)24-14-10-22(11-15-24)9-6-17-16-20(4-5-21(17)26-22)25-19-7-12-23-13-8-19/h4-5,16,18-19,23H,1-3,6-15H2
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3n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50379618
PNG
(CHEMBL2013051)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C24H34N2O3/c1-18(27)25-13-8-21(9-14-25)28-22-5-6-23-19(17-22)7-10-24(29-23)11-15-26(16-12-24)20-3-2-4-20/h5-6,17,20-21H,2-4,7-16H2,1H3
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4n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50379620
PNG
(CHEMBL2013053)
Show SMILES O=C(C1CC1)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H36N2O3/c29-25(19-4-5-19)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-2-1-3-21/h6-7,18-19,21-22H,1-5,8-17H2
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6n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50379614
PNG
(CHEMBL2013048)
Show SMILES C1CC(C1)N1CCC2(CC1)CCc1cc(OC3CCNCC3)ccc1O2
Show InChI InChI=1S/C22H32N2O2/c1-2-18(3-1)24-14-10-22(11-15-24)9-6-17-16-20(4-5-21(17)26-22)25-19-7-12-23-13-8-19/h4-5,16,18-19,23H,1-3,6-15H2
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6n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50379619
PNG
(CHEMBL2013052)
Show SMILES CC(C)C(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H38N2O3/c1-19(2)25(29)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-4-3-5-21/h6-7,18-19,21-22H,3-5,8-17H2,1-2H3
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6n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50379615
PNG
(CHEMBL2013044)
Show SMILES CCS(=O)(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C24H36N2O4S/c1-2-31(27,28)26-14-9-21(10-15-26)29-22-6-7-23-19(18-22)8-11-24(30-23)12-16-25(17-13-24)20-4-3-5-20/h6-7,18,20-21H,2-5,8-17H2,1H3
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7n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50379611
PNG
(CHEMBL2013045)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C23H34N2O4S/c1-30(26,27)25-13-8-20(9-14-25)28-21-5-6-22-18(17-21)7-10-23(29-22)11-15-24(16-12-23)19-3-2-4-19/h5-6,17,19-20H,2-4,7-16H2,1H3
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7n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50379616
PNG
(CHEMBL2013049)
Show SMILES CC(C)S(=O)(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C25H38N2O4S/c1-19(2)32(28,29)27-14-9-22(10-15-27)30-23-6-7-24-20(18-23)8-11-25(31-24)12-16-26(17-13-25)21-4-3-5-21/h6-7,18-19,21-22H,3-5,8-17H2,1-2H3
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7n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50379617
PNG
(CHEMBL2013050)
Show SMILES O=S(=O)(C1CC1)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C25H36N2O4S/c28-32(29,23-5-6-23)27-14-9-21(10-15-27)30-22-4-7-24-19(18-22)8-11-25(31-24)12-16-26(17-13-25)20-2-1-3-20/h4,7,18,20-21,23H,1-3,5-6,8-17H2
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9n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50379618
PNG
(CHEMBL2013051)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C24H34N2O3/c1-18(27)25-13-8-21(9-14-25)28-22-5-6-23-19(17-22)7-10-24(29-23)11-15-26(16-12-24)20-3-2-4-20/h5-6,17,20-21H,2-4,7-16H2,1H3
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10n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50379620
PNG
(CHEMBL2013053)
Show SMILES O=C(C1CC1)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H36N2O3/c29-25(19-4-5-19)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-2-1-3-21/h6-7,18-19,21-22H,1-5,8-17H2
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16n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50379611
PNG
(CHEMBL2013045)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C23H34N2O4S/c1-30(26,27)25-13-8-20(9-14-25)28-21-5-6-22-18(17-21)7-10-23(29-22)11-15-24(16-12-23)19-3-2-4-19/h5-6,17,19-20H,2-4,7-16H2,1H3
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17n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50379617
PNG
(CHEMBL2013050)
Show SMILES O=S(=O)(C1CC1)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C25H36N2O4S/c28-32(29,23-5-6-23)27-14-9-21(10-15-27)30-22-4-7-24-19(18-22)8-11-25(31-24)12-16-26(17-13-25)20-2-1-3-20/h4,7,18,20-21,23H,1-3,5-6,8-17H2
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18n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50379615
PNG
(CHEMBL2013044)
Show SMILES CCS(=O)(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C24H36N2O4S/c1-2-31(27,28)26-14-9-21(10-15-26)29-22-6-7-23-19(18-22)8-11-24(30-23)12-16-25(17-13-24)20-4-3-5-20/h6-7,18,20-21H,2-5,8-17H2,1H3
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24n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50379616
PNG
(CHEMBL2013049)
Show SMILES CC(C)S(=O)(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C25H38N2O4S/c1-19(2)32(28,29)27-14-9-22(10-15-27)30-23-6-7-24-20(18-23)8-11-25(31-24)12-16-26(17-13-25)21-4-3-5-21/h6-7,18-19,21-22H,3-5,8-17H2,1-2H3
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27n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50379613
PNG
(CHEMBL2013047)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C27H40N2O4/c1-26(2,3)33-25(30)29-15-10-22(11-16-29)31-23-7-8-24-20(19-23)9-12-27(32-24)13-17-28(18-14-27)21-5-4-6-21/h7-8,19,21-22H,4-6,9-18H2,1-3H3
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40n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50379613
PNG
(CHEMBL2013047)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C27H40N2O4/c1-26(2,3)33-25(30)29-15-10-22(11-16-29)31-23-7-8-24-20(19-23)9-12-27(32-24)13-17-28(18-14-27)21-5-4-6-21/h7-8,19,21-22H,4-6,9-18H2,1-3H3
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47n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50379612
PNG
(CHEMBL2013046)
Show SMILES Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C17H23NO2/c19-15-4-5-16-13(12-15)6-7-17(20-16)8-10-18(11-9-17)14-2-1-3-14/h4-5,12,14,19H,1-3,6-11H2
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>3.00E+3n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50379612
PNG
(CHEMBL2013046)
Show SMILES Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C17H23NO2/c19-15-4-5-16-13(12-15)6-7-17(20-16)8-10-18(11-9-17)14-2-1-3-14/h4-5,12,14,19H,1-3,6-11H2
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>3.00E+3n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in CHO cells


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50379620
PNG
(CHEMBL2013053)
Show SMILES O=C(C1CC1)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H36N2O3/c29-25(19-4-5-19)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-2-1-3-21/h6-7,18-19,21-22H,1-5,8-17H2
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50379620
PNG
(CHEMBL2013053)
Show SMILES O=C(C1CC1)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H36N2O3/c29-25(19-4-5-19)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-2-1-3-21/h6-7,18-19,21-22H,1-5,8-17H2
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50379611
PNG
(CHEMBL2013045)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C23H34N2O4S/c1-30(26,27)25-13-8-20(9-14-25)28-21-5-6-22-18(17-21)7-10-23(29-22)11-15-24(16-12-23)19-3-2-4-19/h5-6,17,19-20H,2-4,7-16H2,1H3
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50379618
PNG
(CHEMBL2013051)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C24H34N2O3/c1-18(27)25-13-8-21(9-14-25)28-22-5-6-23-19(17-22)7-10-24(29-23)11-15-26(16-12-24)20-3-2-4-20/h5-6,17,20-21H,2-4,7-16H2,1H3
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50379611
PNG
(CHEMBL2013045)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C23H34N2O4S/c1-30(26,27)25-13-8-20(9-14-25)28-21-5-6-22-18(17-21)7-10-23(29-22)11-15-24(16-12-23)19-3-2-4-19/h5-6,17,19-20H,2-4,7-16H2,1H3
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50379611
PNG
(CHEMBL2013045)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C23H34N2O4S/c1-30(26,27)25-13-8-20(9-14-25)28-21-5-6-22-18(17-21)7-10-23(29-22)11-15-24(16-12-23)19-3-2-4-19/h5-6,17,19-20H,2-4,7-16H2,1H3
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50379617
PNG
(CHEMBL2013050)
Show SMILES O=S(=O)(C1CC1)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C25H36N2O4S/c28-32(29,23-5-6-23)27-14-9-21(10-15-27)30-22-4-7-24-19(18-22)8-11-25(31-24)12-16-26(17-13-25)20-2-1-3-20/h4,7,18,20-21,23H,1-3,5-6,8-17H2
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50379619
PNG
(CHEMBL2013052)
Show SMILES CC(C)C(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H38N2O3/c1-19(2)25(29)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-4-3-5-21/h6-7,18-19,21-22H,3-5,8-17H2,1-2H3
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50379619
PNG
(CHEMBL2013052)
Show SMILES CC(C)C(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H38N2O3/c1-19(2)25(29)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-4-3-5-21/h6-7,18-19,21-22H,3-5,8-17H2,1-2H3
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50379611
PNG
(CHEMBL2013045)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C23H34N2O4S/c1-30(26,27)25-13-8-20(9-14-25)28-21-5-6-22-18(17-21)7-10-23(29-22)11-15-24(16-12-23)19-3-2-4-19/h5-6,17,19-20H,2-4,7-16H2,1H3
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50379619
PNG
(CHEMBL2013052)
Show SMILES CC(C)C(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H38N2O3/c1-19(2)25(29)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-4-3-5-21/h6-7,18-19,21-22H,3-5,8-17H2,1-2H3
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50379618
PNG
(CHEMBL2013051)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C24H34N2O3/c1-18(27)25-13-8-21(9-14-25)28-22-5-6-23-19(17-22)7-10-24(29-23)11-15-26(16-12-24)20-3-2-4-20/h5-6,17,20-21H,2-4,7-16H2,1H3
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50379617
PNG
(CHEMBL2013050)
Show SMILES O=S(=O)(C1CC1)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C25H36N2O4S/c28-32(29,23-5-6-23)27-14-9-21(10-15-27)30-22-4-7-24-19(18-22)8-11-25(31-24)12-16-26(17-13-25)20-2-1-3-20/h4,7,18,20-21,23H,1-3,5-6,8-17H2
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50379620
PNG
(CHEMBL2013053)
Show SMILES O=C(C1CC1)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H36N2O3/c29-25(19-4-5-19)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-2-1-3-21/h6-7,18-19,21-22H,1-5,8-17H2
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50379618
PNG
(CHEMBL2013051)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C24H34N2O3/c1-18(27)25-13-8-21(9-14-25)28-22-5-6-23-19(17-22)7-10-24(29-23)11-15-26(16-12-24)20-3-2-4-20/h5-6,17,20-21H,2-4,7-16H2,1H3
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50379618
PNG
(CHEMBL2013051)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C24H34N2O3/c1-18(27)25-13-8-21(9-14-25)28-22-5-6-23-19(17-22)7-10-24(29-23)11-15-26(16-12-24)20-3-2-4-20/h5-6,17,20-21H,2-4,7-16H2,1H3
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50379619
PNG
(CHEMBL2013052)
Show SMILES CC(C)C(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H38N2O3/c1-19(2)25(29)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-4-3-5-21/h6-7,18-19,21-22H,3-5,8-17H2,1-2H3
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50379611
PNG
(CHEMBL2013045)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C23H34N2O4S/c1-30(26,27)25-13-8-20(9-14-25)28-21-5-6-22-18(17-21)7-10-23(29-22)11-15-24(16-12-23)19-3-2-4-19/h5-6,17,19-20H,2-4,7-16H2,1H3
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50379617
PNG
(CHEMBL2013050)
Show SMILES O=S(=O)(C1CC1)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C25H36N2O4S/c28-32(29,23-5-6-23)27-14-9-21(10-15-27)30-22-4-7-24-19(18-22)8-11-25(31-24)12-16-26(17-13-25)20-2-1-3-20/h4,7,18,20-21,23H,1-3,5-6,8-17H2
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50379619
PNG
(CHEMBL2013052)
Show SMILES CC(C)C(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H38N2O3/c1-19(2)25(29)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-4-3-5-21/h6-7,18-19,21-22H,3-5,8-17H2,1-2H3
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50379617
PNG
(CHEMBL2013050)
Show SMILES O=S(=O)(C1CC1)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C25H36N2O4S/c28-32(29,23-5-6-23)27-14-9-21(10-15-27)30-22-4-7-24-19(18-22)8-11-25(31-24)12-16-26(17-13-25)20-2-1-3-20/h4,7,18,20-21,23H,1-3,5-6,8-17H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50379618
PNG
(CHEMBL2013051)
Show SMILES CC(=O)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C24H34N2O3/c1-18(27)25-13-8-21(9-14-25)28-22-5-6-23-19(17-22)7-10-24(29-23)11-15-26(16-12-24)20-3-2-4-20/h5-6,17,20-21H,2-4,7-16H2,1H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50379617
PNG
(CHEMBL2013050)
Show SMILES O=S(=O)(C1CC1)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C25H36N2O4S/c28-32(29,23-5-6-23)27-14-9-21(10-15-27)30-22-4-7-24-19(18-22)8-11-25(31-24)12-16-26(17-13-25)20-2-1-3-20/h4,7,18,20-21,23H,1-3,5-6,8-17H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50379620
PNG
(CHEMBL2013053)
Show SMILES O=C(C1CC1)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H36N2O3/c29-25(19-4-5-19)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-2-1-3-21/h6-7,18-19,21-22H,1-5,8-17H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50379620
PNG
(CHEMBL2013053)
Show SMILES O=C(C1CC1)N1CCC(CC1)Oc1ccc2OC3(CCN(CC3)C3CCC3)CCc2c1
Show InChI InChI=1S/C26H36N2O3/c29-25(19-4-5-19)28-14-9-22(10-15-28)30-23-6-7-24-20(18-23)8-11-26(31-24)12-16-27(17-13-26)21-2-1-3-21/h6-7,18-19,21-22H,1-5,8-17H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 22: 2151-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.139
BindingDB Entry DOI: 10.7270/Q2736RX9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%