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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 389.8
BDBM50434668
Wt: 414.8
BDBM223230
Wt: 400.8
BDBM223227
Wt: 408.4
BDBM223253
Wt: 416.4
BDBM223234
Wt: 394.4
BDBM223239
Wt: 415.4
BDBM223273
Wt: 399.8
BDBM223274
Wt: 393.4
BDBM223275
Wt: 413.8
BDBM223276
Wt: 370.8
BDBM223279
Wt: 384.8
BDBM223280
Wt: 394.4
BDBM223240
Wt: 414.8
BDBM223243
Wt: 398.4
BDBM223244
Displayed 1 to 15 (of 66 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 22 hits in this display   
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
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50434668
PNG
(CHEMBL2387503)
Show SMILES Fc1cccc(Cl)c1-c1nc2c([nH]1)c(=O)[nH]c1cc(ccc21)-c1ccccc1
Show InChI InChI=1S/C22H13ClFN3O/c23-15-7-4-8-16(24)18(15)21-26-19-14-10-9-13(12-5-2-1-3-6-12)11-17(14)25-22(28)20(19)27-21/h1-11H,(H,25,28)(H,26,27)
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n/an/a 4.10n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 (unknown origin)-mediated PGE2 synthesis transfected in HEK293 cells coexpressing COX1 using arachidonic acid as substrate prein...


Bioorg Med Chem 21: 2868-78 (2013)


Article DOI: 10.1016/j.bmc.2013.03.069
BindingDB Entry DOI: 10.7270/Q2JM2C1J
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens)
BDBM223239
PNG
(2-(5-((Cyclopropylmethyl)(4-methylbenzyl)amino)-3-...)
Show SMILES COc1cc(cnc1C(=O)C1CC1C(O)=O)N(CC1CC1)Cc1ccc(C)cc1
Show InChI InChI=1S/C23H26N2O4/c1-14-3-5-15(6-4-14)12-25(13-16-7-8-16)17-9-20(29-2)21(24-11-17)22(26)18-10-19(18)23(27)28/h3-6,9,11,16,18-19H,7-8,10,12-13H2,1-2H3,(H,27,28)
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n/an/a 22n/an/an/an/a7.8n/a



Astrazeneca Ab

US Patent


Assay Description
In the assay, LTC4 synthase catalyses the reaction where the substrate LTA4 is converted to LTC4. Recombinant human LTC4 synthase is expressed in Pic...


US Patent US20160326143 (2016)


BindingDB Entry DOI: 10.7270/Q2W66JN5
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens)
BDBM223234
PNG
(2-(5-((Cyclopropylmethyl)(naphthalen-1-yl)amino)-3...)
Show SMILES COc1cc(cnc1C(=O)C1CC1C(O)=O)N(CC1CC1)c1cccc2ccccc12
Show InChI InChI=1S/C25H24N2O4/c1-31-22-11-17(13-26-23(22)24(28)19-12-20(19)25(29)30)27(14-15-9-10-15)21-8-4-6-16-5-2-3-7-18(16)21/h2-8,11,13,15,19-20H,9-10,12,14H2,1H3,(H,29,30)
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n/an/a 24n/an/an/an/a7.8n/a



Astrazeneca Ab

US Patent


Assay Description
In the assay, LTC4 synthase catalyses the reaction where the substrate LTA4 is converted to LTC4. Recombinant human LTC4 synthase is expressed in Pic...


US Patent US20160326143 (2016)


BindingDB Entry DOI: 10.7270/Q2W66JN5
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50434668
PNG
(CHEMBL2387503)
Show SMILES Fc1cccc(Cl)c1-c1nc2c([nH]1)c(=O)[nH]c1cc(ccc21)-c1ccccc1
Show InChI InChI=1S/C22H13ClFN3O/c23-15-7-4-8-16(24)18(15)21-26-19-14-10-9-13(12-5-2-1-3-6-12)11-17(14)25-22(28)20(19)27-21/h1-11H,(H,25,28)(H,26,27)
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n/an/a 33n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of mPGES1-mediated PGE2 release in IL1alpha-stimulated human A549 cells


Bioorg Med Chem 21: 2868-78 (2013)


Article DOI: 10.1016/j.bmc.2013.03.069
BindingDB Entry DOI: 10.7270/Q2JM2C1J
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens)
BDBM223227
PNG
(2-(5-((4-Chlorobenzyl)(cyclopropylmethyl)amino)-3-...)
Show SMILES COc1cc(cnc1C(=O)C1CC1C(O)=O)N(CC1CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H21ClN2O4/c1-28-18-8-15(10-23-19(18)20(25)16-9-17(16)21(26)27)24(11-12-2-3-12)14-6-4-13(22)5-7-14/h4-8,10,12,16-17H,2-3,9,11H2,1H3,(H,26,27)
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n/an/a 34n/an/an/an/a7.8n/a



Astrazeneca Ab

US Patent


Assay Description
In the assay, LTC4 synthase catalyses the reaction where the substrate LTA4 is converted to LTC4. Recombinant human LTC4 synthase is expressed in Pic...


US Patent US20160326143 (2016)


BindingDB Entry DOI: 10.7270/Q2W66JN5
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens)
BDBM223230
PNG
(2-(5-((4-Chlorophenyl)((1-methylcyclopropyl)methyl...)
Show SMILES COc1cc(cnc1C(=O)C1CC1C(O)=O)N(CC1(C)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClN2O4/c1-22(7-8-22)12-25(14-5-3-13(23)4-6-14)15-9-18(29-2)19(24-11-15)20(26)16-10-17(16)21(27)28/h3-6,9,11,16-17H,7-8,10,12H2,1-2H3,(H,27,28)
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n/an/a 38n/an/an/an/a7.8n/a



Astrazeneca Ab

US Patent


Assay Description
In the assay, LTC4 synthase catalyses the reaction where the substrate LTA4 is converted to LTC4. Recombinant human LTC4 synthase is expressed in Pic...


US Patent US20160326143 (2016)


BindingDB Entry DOI: 10.7270/Q2W66JN5
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens)
BDBM223243
PNG
(2-(5-((3-Chlorobenzyl)(cyclopropylmethyl)amino)-3-...)
Show SMILES COc1cc(cnc1C(=O)C1CC1C(O)=O)N(CC1CC1)Cc1cccc(Cl)c1
Show InChI InChI=1S/C22H23ClN2O4/c1-29-19-8-16(10-24-20(19)21(26)17-9-18(17)22(27)28)25(11-13-5-6-13)12-14-3-2-4-15(23)7-14/h2-4,7-8,10,13,17-18H,5-6,9,11-12H2,1H3,(H,27,28)
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n/an/a 39n/an/an/an/a7.8n/a



Astrazeneca Ab

US Patent


Assay Description
In the assay, LTC4 synthase catalyses the reaction where the substrate LTA4 is converted to LTC4. Recombinant human LTC4 synthase is expressed in Pic...


US Patent US20160326143 (2016)


BindingDB Entry DOI: 10.7270/Q2W66JN5
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens)
BDBM223273
PNG
(2-(4-((Cyclopropylmethyl)(naphthalen-1-yl)amino)-2...)
Show SMILES COc1cc(ccc1C(=O)C1CC1C(O)=O)N(CC1CC1)c1cccc2ccccc12
Show InChI InChI=1S/C26H25NO4/c1-31-24-13-18(11-12-20(24)25(28)21-14-22(21)26(29)30)27(15-16-9-10-16)23-8-4-6-17-5-2-3-7-19(17)23/h2-8,11-13,16,21-22H,9-10,14-15H2,1H3,(H,29,30)
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n/an/a 46n/an/an/an/a7.8n/a



Astrazeneca Ab

US Patent


Assay Description
In the assay, LTC4 synthase catalyses the reaction where the substrate LTA4 is converted to LTC4. Recombinant human LTC4 synthase is expressed in Pic...


US Patent US20160326143 (2016)


BindingDB Entry DOI: 10.7270/Q2W66JN5
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens)
BDBM223274
PNG
(2-(4-((4-Chlorophenyl)(cyclopropylmethyl)amino)-2-...)
Show SMILES COc1cc(ccc1C(=O)C1CC1C(O)=O)N(CC1CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H22ClNO4/c1-28-20-10-16(8-9-17(20)21(25)18-11-19(18)22(26)27)24(12-13-2-3-13)15-6-4-14(23)5-7-15/h4-10,13,18-19H,2-3,11-12H2,1H3,(H,26,27)
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n/an/a 65n/an/an/an/a7.8n/a



Astrazeneca Ab

US Patent


Assay Description
In the assay, LTC4 synthase catalyses the reaction where the substrate LTA4 is converted to LTC4. Recombinant human LTC4 synthase is expressed in Pic...


US Patent US20160326143 (2016)


BindingDB Entry DOI: 10.7270/Q2W66JN5
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens)
BDBM223253
PNG
(2-(5-((Cyclopropylmethyl)(2,3-dimethylbenzyl)amino...)
Show SMILES COc1cc(cnc1C(=O)C1CC1C(O)=O)N(CC1CC1)Cc1cccc(C)c1C
Show InChI InChI=1S/C24H28N2O4/c1-14-5-4-6-17(15(14)2)13-26(12-16-7-8-16)18-9-21(30-3)22(25-11-18)23(27)19-10-20(19)24(28)29/h4-6,9,11,16,19-20H,7-8,10,12-13H2,1-3H3,(H,28,29)
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n/an/a 67n/an/an/an/a7.8n/a



Astrazeneca Ab

US Patent


Assay Description
In the assay, LTC4 synthase catalyses the reaction where the substrate LTA4 is converted to LTC4. Recombinant human LTC4 synthase is expressed in Pic...


US Patent US20160326143 (2016)


BindingDB Entry DOI: 10.7270/Q2W66JN5
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens)
BDBM223276
PNG
(2-(4-((4-Chlorobenzyl)(cyclopropylmethyl)amino)-2-...)
Show SMILES COc1cc(ccc1C(=O)C1CC1C(O)=O)N(CC1CC1)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C23H24ClNO4/c1-29-21-10-17(8-9-18(21)22(26)19-11-20(19)23(27)28)25(12-14-2-3-14)13-15-4-6-16(24)7-5-15/h4-10,14,19-20H,2-3,11-13H2,1H3,(H,27,28)
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n/an/a 68n/an/an/an/a7.8n/a



Astrazeneca Ab

US Patent


Assay Description
In the assay, LTC4 synthase catalyses the reaction where the substrate LTA4 is converted to LTC4. Recombinant human LTC4 synthase is expressed in Pic...


US Patent US20160326143 (2016)


BindingDB Entry DOI: 10.7270/Q2W66JN5
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens)
BDBM223275
PNG
(2-(4-((Cyclopropylmethyl)(3,4-dimethylphenyl)amino...)
Show SMILES COc1cc(ccc1C(=O)C1CC1C(O)=O)N(CC1CC1)c1ccc(C)c(C)c1
Show InChI InChI=1S/C24H27NO4/c1-14-4-7-17(10-15(14)2)25(13-16-5-6-16)18-8-9-19(22(11-18)29-3)23(26)20-12-21(20)24(27)28/h4,7-11,16,20-21H,5-6,12-13H2,1-3H3,(H,27,28)
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n/an/a 75n/an/an/an/a7.8n/a



Astrazeneca Ab

US Patent


Assay Description
In the assay, LTC4 synthase catalyses the reaction where the substrate LTA4 is converted to LTC4. Recombinant human LTC4 synthase is expressed in Pic...


US Patent US20160326143 (2016)


BindingDB Entry DOI: 10.7270/Q2W66JN5
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens)
BDBM223227
PNG
(2-(5-((4-Chlorobenzyl)(cyclopropylmethyl)amino)-3-...)
Show SMILES COc1cc(cnc1C(=O)C1CC1C(O)=O)N(CC1CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H21ClN2O4/c1-28-18-8-15(10-23-19(18)20(25)16-9-17(16)21(26)27)24(11-12-2-3-12)14-6-4-13(22)5-7-14/h4-8,10,12,16-17H,2-3,9,11H2,1H3,(H,26,27)
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n/an/a 86n/an/an/an/a7.8n/a



Astrazeneca Ab

US Patent


Assay Description
In the assay, LTC4 synthase catalyses the reaction where the substrate LTA4 is converted to LTC4. Recombinant human LTC4 synthase is expressed in Pic...


US Patent US20160326143 (2016)


BindingDB Entry DOI: 10.7270/Q2W66JN5
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens)
BDBM223244
PNG
(2-(5-((Cyclopropylmethyl)(4-fluorobenzyl)amino)-3-...)
Show SMILES COc1cc(cnc1C(=O)C1CC1C(O)=O)N(CC1CC1)Cc1ccc(F)cc1
Show InChI InChI=1S/C22H23FN2O4/c1-29-19-8-16(10-24-20(19)21(26)17-9-18(17)22(27)28)25(11-13-2-3-13)12-14-4-6-15(23)7-5-14/h4-8,10,13,17-18H,2-3,9,11-12H2,1H3,(H,27,28)
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n/an/a 105n/an/an/an/a7.8n/a



Astrazeneca Ab

US Patent


Assay Description
In the assay, LTC4 synthase catalyses the reaction where the substrate LTA4 is converted to LTC4. Recombinant human LTC4 synthase is expressed in Pic...


US Patent US20160326143 (2016)


BindingDB Entry DOI: 10.7270/Q2W66JN5
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens)
BDBM223240
PNG
(2-(5-((Cyclopropylmethyl)(3-methylbenzyl)amino)-3-...)
Show SMILES COc1cc(cnc1C(=O)C1CC1C(O)=O)N(CC1CC1)Cc1cccc(C)c1
Show InChI InChI=1S/C23H26N2O4/c1-14-4-3-5-16(8-14)13-25(12-15-6-7-15)17-9-20(29-2)21(24-11-17)22(26)18-10-19(18)23(27)28/h3-5,8-9,11,15,18-19H,6-7,10,12-13H2,1-2H3,(H,27,28)
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n/an/a 171n/an/an/an/a7.8n/a



Astrazeneca Ab

US Patent


Assay Description
In the assay, LTC4 synthase catalyses the reaction where the substrate LTA4 is converted to LTC4. Recombinant human LTC4 synthase is expressed in Pic...


US Patent US20160326143 (2016)


BindingDB Entry DOI: 10.7270/Q2W66JN5
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens)
BDBM223279
PNG
(2-(5-((4-Chlorophenyl)(cyclopropylmethyl)amino)pic...)
Show SMILES OC(=O)C1CC1C(=O)c1ccc(cn1)N(CC1CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H19ClN2O3/c21-13-3-5-14(6-4-13)23(11-12-1-2-12)15-7-8-18(22-10-15)19(24)16-9-17(16)20(25)26/h3-8,10,12,16-17H,1-2,9,11H2,(H,25,26)
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n/an/a 424n/an/an/an/a7.8n/a



Astrazeneca Ab

US Patent


Assay Description
In the assay, LTC4 synthase catalyses the reaction where the substrate LTA4 is converted to LTC4. Recombinant human LTC4 synthase is expressed in Pic...


US Patent US20160326143 (2016)


BindingDB Entry DOI: 10.7270/Q2W66JN5
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens)
BDBM223280
PNG
(2-(5-((4-Chlorobenzyl)(cyclopropylmethyl)amino)pic...)
Show SMILES OC(=O)C1CC1C(=O)c1ccc(cn1)N(CC1CC1)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C21H21ClN2O3/c22-15-5-3-14(4-6-15)12-24(11-13-1-2-13)16-7-8-19(23-10-16)20(25)17-9-18(17)21(26)27/h3-8,10,13,17-18H,1-2,9,11-12H2,(H,26,27)
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n/an/a 636n/an/an/an/a7.8n/a



Astrazeneca Ab

US Patent


Assay Description
In the assay, LTC4 synthase catalyses the reaction where the substrate LTA4 is converted to LTC4. Recombinant human LTC4 synthase is expressed in Pic...


US Patent US20160326143 (2016)


BindingDB Entry DOI: 10.7270/Q2W66JN5
More data for this
Ligand-Target Pair
Leukotriene C4 synthase


(Homo sapiens)
BDBM50434668
PNG
(CHEMBL2387503)
Show SMILES Fc1cccc(Cl)c1-c1nc2c([nH]1)c(=O)[nH]c1cc(ccc21)-c1ccccc1
Show InChI InChI=1S/C22H13ClFN3O/c23-15-7-4-8-16(24)18(15)21-26-19-14-10-9-13(12-5-2-1-3-6-12)11-17(14)25-22(28)20(19)27-21/h1-11H,(H,25,28)(H,26,27)
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n/an/a>3.00E+3n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of LTC4S (unknown origin)


Bioorg Med Chem 21: 2868-78 (2013)


Article DOI: 10.1016/j.bmc.2013.03.069
BindingDB Entry DOI: 10.7270/Q2JM2C1J
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50434668
PNG
(CHEMBL2387503)
Show SMILES Fc1cccc(Cl)c1-c1nc2c([nH]1)c(=O)[nH]c1cc(ccc21)-c1ccccc1
Show InChI InChI=1S/C22H13ClFN3O/c23-15-7-4-8-16(24)18(15)21-26-19-14-10-9-13(12-5-2-1-3-6-12)11-17(14)25-22(28)20(19)27-21/h1-11H,(H,25,28)(H,26,27)
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n/an/a>3.00E+3n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of thromboxane synthase (unknown origin)


Bioorg Med Chem 21: 2868-78 (2013)


Article DOI: 10.1016/j.bmc.2013.03.069
BindingDB Entry DOI: 10.7270/Q2JM2C1J
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50434668
PNG
(CHEMBL2387503)
Show SMILES Fc1cccc(Cl)c1-c1nc2c([nH]1)c(=O)[nH]c1cc(ccc21)-c1ccccc1
Show InChI InChI=1S/C22H13ClFN3O/c23-15-7-4-8-16(24)18(15)21-26-19-14-10-9-13(12-5-2-1-3-6-12)11-17(14)25-22(28)20(19)27-21/h1-11H,(H,25,28)(H,26,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes after 10 mins by LC/MS/MS analysis


Bioorg Med Chem 21: 2868-78 (2013)


Article DOI: 10.1016/j.bmc.2013.03.069
BindingDB Entry DOI: 10.7270/Q2JM2C1J
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50434668
PNG
(CHEMBL2387503)
Show SMILES Fc1cccc(Cl)c1-c1nc2c([nH]1)c(=O)[nH]c1cc(ccc21)-c1ccccc1
Show InChI InChI=1S/C22H13ClFN3O/c23-15-7-4-8-16(24)18(15)21-26-19-14-10-9-13(12-5-2-1-3-6-12)11-17(14)25-22(28)20(19)27-21/h1-11H,(H,25,28)(H,26,27)
PDB
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PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS/MS analysis


Bioorg Med Chem 21: 2868-78 (2013)


Article DOI: 10.1016/j.bmc.2013.03.069
BindingDB Entry DOI: 10.7270/Q2JM2C1J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50434668
PNG
(CHEMBL2387503)
Show SMILES Fc1cccc(Cl)c1-c1nc2c([nH]1)c(=O)[nH]c1cc(ccc21)-c1ccccc1
Show InChI InChI=1S/C22H13ClFN3O/c23-15-7-4-8-16(24)18(15)21-26-19-14-10-9-13(12-5-2-1-3-6-12)11-17(14)25-22(28)20(19)27-21/h1-11H,(H,25,28)(H,26,27)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes after 10 mins by LC/MS/MS analysis


Bioorg Med Chem 21: 2868-78 (2013)


Article DOI: 10.1016/j.bmc.2013.03.069
BindingDB Entry DOI: 10.7270/Q2JM2C1J
More data for this
Ligand-Target Pair