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Compile Data Set for Download or QSAR

Found 2787 hits of ic50 for UniProtKB: P33261   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM143355
PNG
(US9682953, 20.A-1)
Show SMILES CCOC(=O)Cn1nc2C(=O)N(C(c2c1C(C)C)c1ccc(Cl)cc1C)c1cc(Cl)ccc1C
Show InChI InChI=1S/C25H22F3N3O2/c26-25(27,28)20-8-11-23(30-16-20)33-22-5-1-3-18(14-22)13-17-6-9-21(10-7-17)31-24(32)19-4-2-12-29-15-19/h1-5,8,11-16,21H,6-7,9-10H2,(H,31,32)/b17-13-
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n/an/a 4.60n/an/an/an/an/an/a



Advinus Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate preincubated for 5 mins followed by NADPH cofactor addition and me...


Bioorg Med Chem Lett 29: 238-243 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.048
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50136037
PNG
(1-(4-Butoxy-phenyl)-1H-imidazole | CHEMBL112532)
Show SMILES CCCCOc1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C13H16N2O/c1-2-3-10-16-13-6-4-12(5-7-13)15-9-8-14-11-15/h4-9,11H,2-3,10H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 2C19


Bioorg Med Chem Lett 14: 333-6 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.005
BindingDB Entry DOI: 10.7270/Q2JD4W74
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50317865
PNG
(2-(2-(4-tert-Butylphenylthio)ethyl)-1H-imidazole |...)
Show SMILES CC(C)(C)c1ccc(SCCc2cnc[nH]2)cc1
Show InChI InChI=1S/C15H20N2S/c1-15(2,3)12-4-6-14(7-5-12)18-9-8-13-10-16-11-17-13/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)
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n/an/a 8.5n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in insect cell microsome after 30 mins by fluorescence assay


J Med Chem 53: 3840-4 (2010)


Article DOI: 10.1021/jm901890s
BindingDB Entry DOI: 10.7270/Q21Z44KC
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50317865
PNG
(2-(2-(4-tert-Butylphenylthio)ethyl)-1H-imidazole |...)
Show SMILES CC(C)(C)c1ccc(SCCc2cnc[nH]2)cc1
Show InChI InChI=1S/C15H20N2S/c1-15(2,3)12-4-6-14(7-5-12)18-9-8-13-10-16-11-17-13/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)
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n/an/a 8.5n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 53: 6445-56 (2010)


Article DOI: 10.1021/jm100643t
BindingDB Entry DOI: 10.7270/Q2QF8T3X
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM143359
PNG
(US9682953, 20.A-3)
Show SMILES Nc1ccc(cn1)C(=O)NC1CCC(CC1)=Cc1cccc(Oc2ccc(cn2)C(F)(F)F)c1
Show InChI InChI=1S/C25H23F3N4O2/c26-25(27,28)19-7-11-23(31-15-19)34-21-3-1-2-17(13-21)12-16-4-8-20(9-5-16)32-24(33)18-6-10-22(29)30-14-18/h1-3,6-7,10-15,20H,4-5,8-9H2,(H2,29,30)(H,32,33)/b16-12-
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n/an/a 9.10n/an/an/an/an/an/a



Advinus Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate preincubated for 5 mins followed by NADPH cofactor addition and me...


Bioorg Med Chem Lett 29: 238-243 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.048
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM143362
PNG
(US9682953, 20.A-5)
Show SMILES Cc1cc(cnc1N)C(=O)NC1CCC(CC1)=Cc1cccc(Oc2ccc(cn2)C(F)(F)F)c1
Show InChI InChI=1S/C26H25F3N4O2/c1-16-11-19(14-32-24(16)30)25(34)33-21-8-5-17(6-9-21)12-18-3-2-4-22(13-18)35-23-10-7-20(15-31-23)26(27,28)29/h2-4,7,10-15,21H,5-6,8-9H2,1H3,(H2,30,32)(H,33,34)/b17-12-
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n/an/a>13n/an/an/an/an/an/a



Advinus Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate preincubated for 5 mins followed by NADPH cofactor addition and me...


Bioorg Med Chem Lett 29: 238-243 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.048
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM143373
PNG
(US9682953, 20.A-10 | US9682953, 20.A-9)
Show SMILES Nc1ncc(cn1)C(=O)NC1CCC(CC1)=Cc1cccc(Oc2ccc(cn2)C(F)(F)F)c1
Show InChI InChI=1S/C24H22F3N5O2/c25-24(26,27)18-6-9-21(29-14-18)34-20-3-1-2-16(11-20)10-15-4-7-19(8-5-15)32-22(33)17-12-30-23(28)31-13-17/h1-3,6,9-14,19H,4-5,7-8H2,(H,32,33)(H2,28,30,31)/b15-10-
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n/an/a>13n/an/an/an/an/an/a



Advinus Therapeutics Limited

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate preincubated for 5 mins followed by NADPH cofactor addition and me...


Bioorg Med Chem Lett 29: 238-243 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.048
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50460773
PNG
(CHEMBL4227082)
Show SMILES Cc1cn2c(cnc2c(Nc2cc(Cc3ccccn3)ns2)n1)-c1cn[nH]c1
Show InChI InChI=1S/C19H16N8S/c1-12-11-27-16(13-8-22-23-9-13)10-21-19(27)18(24-12)25-17-7-15(26-28-17)6-14-4-2-3-5-20-14/h2-5,7-11H,6H2,1H3,(H,22,23)(H,24,25)
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n/an/a>20n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes


Bioorg Med Chem Lett 28: 1397-1403 (2018)


Article DOI: 10.1016/j.bmcl.2018.02.037
BindingDB Entry DOI: 10.7270/Q2K35X91
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50201124
PNG
(3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidaz...)
Show SMILES Cc1cc(cc2nc([nH]c12)-c1c(NCC(O)c2cccc(Cl)c2)cc[nH]c1=O)-n1ccnc1
Show InChI InChI=1S/C24H21ClN6O2/c1-14-9-17(31-8-7-26-13-31)11-19-22(14)30-23(29-19)21-18(5-6-27-24(21)33)28-12-20(32)15-3-2-4-16(25)10-15/h2-11,13,20,32H,12H2,1H3,(H,29,30)(H2,27,28,33)
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n/an/a 26n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Concentration required to inhibit cytochrome P450 isozyme CYP2C19 in vitro by 50%


J Med Chem 48: 5639-43 (2005)


Article DOI: 10.1021/jm050392q
BindingDB Entry DOI: 10.7270/Q2MW2GPP
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM247369
PNG
(US9447092, 2)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C18H20ClN9O/c1-11-12(8-26(2)24-11)17-22-15-16(13(19)7-20-18(15)23-17)28-5-3-27(4-6-28)9-14-21-10-29-25-14/h7-8,10H,3-6,9H2,1-2H3,(H,20,22,23)
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n/an/a 30n/an/an/an/an/an/a



Cancer Research Technology Limited

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


US Patent US9447092 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J9C
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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n/an/a 30n/an/an/an/an/an/a



Cancer Research Technology Limited

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


US Patent US9447092 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J9C
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM247368
PNG
(US9447092, Comparator 2, Example 57)
Show SMILES Cc1nn(C)c(C)c1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C22H25BrN8/c1-14-18(15(2)29(3)28-14)21-26-19-20(17(23)12-25-22(19)27-21)31-9-7-30(8-10-31)13-16-5-4-6-24-11-16/h4-6,11-12H,7-10,13H2,1-3H3,(H,25,26,27)
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n/an/a 30n/an/an/an/an/an/a



Cancer Research Technology Limited

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


US Patent US9447092 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J9C
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM247367
PNG
(US9447092, Comparator 1, Example 56)
Show SMILES Cn1cc(cn1)-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C20H21BrN8/c1-27-13-15(10-24-27)19-25-17-18(16(21)11-23-20(17)26-19)29-7-5-28(6-8-29)12-14-3-2-4-22-9-14/h2-4,9-11,13H,5-8,12H2,1H3,(H,23,25,26)
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n/an/a 30n/an/an/an/an/an/a



Cancer Research Technology Limited

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


US Patent US9447092 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J9C
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50352206
PNG
(CHEMBL1825089)
Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29)
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n/an/a 30n/an/an/an/an/an/a



Biogen Idec Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 21: 5633-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.129
BindingDB Entry DOI: 10.7270/Q2HM58VW
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM155255
PNG
(US10098888, Compound 105 | US9006242, 105)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1
Show InChI InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)
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n/an/a 33.6n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)


BindingDB Entry DOI: 10.7270/Q2BK1FDQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50384464
PNG
(CHEMBL2036210)
Show SMILES CCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O/c1-2-16(28)27(10-11-3-5-13(6-4-11)18(20,21)22)15-8-12(7-14(19)9-15)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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n/an/a 38n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50294698
PNG
(4-((2-chlorobenzyl)(1-(1-methyl-1H-1,2,3-triazol-4...)
Show SMILES CC(N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1)c1cn(C)nn1
Show InChI InChI=1S/C19H17Cl2N5/c1-13(19-12-25(2)24-23-19)26(11-15-5-3-4-6-17(15)20)16-8-7-14(10-22)18(21)9-16/h3-9,12-13H,11H2,1-2H3
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 19: 2637-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.146
BindingDB Entry DOI: 10.7270/Q2FX79GM
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50113978
PNG
(CHEMBL3605543)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccncc1
Show InChI InChI=1S/C17H17F3N4O2S/c1-3-24-15-10-12(17(18,19)20)4-5-14(15)22-16(24)11(2)23-27(25,26)13-6-8-21-9-7-13/h4-11,23H,3H2,1-2H3/t11-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50380531
PNG
(CHEMBL2018917)
Show SMILES COc1ccc2nc(SCc3ccc(cc3)C(C)C)[nH]c2c1
Show InChI InChI=1S/C18H20N2OS/c1-12(2)14-6-4-13(5-7-14)11-22-18-19-16-9-8-15(21-3)10-17(16)20-18/h4-10,12H,11H2,1-3H3,(H,19,20)
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n/an/a 40n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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n/an/a 40n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate addition


Eur J Med Chem 103: 210-22 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.001
BindingDB Entry DOI: 10.7270/Q2DR2XBB
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50138237
PNG
(3-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine | ...)
Show SMILES C(COc1ccc(cc1)-n1ccnc1)Cc1cccnc1
Show InChI InChI=1S/C17H17N3O/c1-3-15(13-18-9-1)4-2-12-21-17-7-5-16(6-8-17)20-11-10-19-14-20/h1,3,5-11,13-14H,2,4,12H2
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n/an/a<46n/an/an/an/an/an/a



Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 2C19


Bioorg Med Chem Lett 14: 333-6 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.005
BindingDB Entry DOI: 10.7270/Q2JD4W74
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50138232
PNG
(2-(4-Imidazol-1-yl-phenoxymethyl)-pyridine | CHEMB...)
Show SMILES C(Oc1ccc(cc1)-n1ccnc1)c1ccccn1
Show InChI InChI=1S/C15H13N3O/c1-2-8-17-13(3-1)11-19-15-6-4-14(5-7-15)18-10-9-16-12-18/h1-10,12H,11H2
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n/an/a<46n/an/an/an/an/an/a



Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 2C19


Bioorg Med Chem Lett 14: 333-6 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.005
BindingDB Entry DOI: 10.7270/Q2JD4W74
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50138238
PNG
(4-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine | ...)
Show SMILES C(COc1ccc(cc1)-n1ccnc1)Cc1ccncc1
Show InChI InChI=1S/C17H17N3O/c1(2-15-7-9-18-10-8-15)13-21-17-5-3-16(4-6-17)20-12-11-19-14-20/h3-12,14H,1-2,13H2
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n/an/a<46n/an/an/an/an/an/a



Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 2C19


Bioorg Med Chem Lett 14: 333-6 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.005
BindingDB Entry DOI: 10.7270/Q2JD4W74
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50138233
PNG
(2-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine | ...)
Show SMILES C(COc1ccc(cc1)-n1ccnc1)Cc1ccccn1
Show InChI InChI=1S/C17H17N3O/c1-2-10-19-15(4-1)5-3-13-21-17-8-6-16(7-9-17)20-12-11-18-14-20/h1-2,4,6-12,14H,3,5,13H2
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n/an/a<46n/an/an/an/an/an/a



Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 2C19


Bioorg Med Chem Lett 14: 333-6 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.005
BindingDB Entry DOI: 10.7270/Q2JD4W74
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50138236
PNG
(2-Hexyloxy-5-imidazol-1-yl-pyridine | CHEMBL320105)
Show SMILES CCCCCCOc1ccc(cn1)-n1ccnc1
Show InChI InChI=1S/C14H19N3O/c1-2-3-4-5-10-18-14-7-6-13(11-16-14)17-9-8-15-12-17/h6-9,11-12H,2-5,10H2,1H3
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n/an/a<46n/an/an/an/an/an/a



Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 2C19


Bioorg Med Chem Lett 14: 333-6 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.005
BindingDB Entry DOI: 10.7270/Q2JD4W74
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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n/an/a>50n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50297385
PNG
(3-[3-tert-Butylsulfanyl-1-[4-(6-methoxy-pyridin-3-...)
Show SMILES COc1ccc(cn1)-c1ccc(Cn2c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c3cc(OCc4ccccn4)ccc23)cc1
Show InChI InChI=1S/C36H39N3O4S/c1-35(2,3)44-33-29-19-28(43-23-27-9-7-8-18-37-27)15-16-30(29)39(31(33)20-36(4,5)34(40)41)22-24-10-12-25(13-11-24)26-14-17-32(42-6)38-21-26/h7-19,21H,20,22-23H2,1-6H3,(H,40,41)
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Amira Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 52: 5803-15 (2009)


Article DOI: 10.1021/jm900945d
BindingDB Entry DOI: 10.7270/Q2G44QB1
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50410623
PNG
(CHEMBL2113179)
Show SMILES OCCCc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H23ClN4O5S/c26-18-9-11-19(12-10-18)30(36(34,35)20-13-7-17(8-14-20)4-3-15-31)16-23(32)28-29-24-21-5-1-2-6-22(21)27-25(24)33/h1-2,5-14,31H,3-4,15-16H2,(H,28,32)(H,27,29,33)
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n/an/a 50n/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 2C19 isoform


J Med Chem 48: 7882-905 (2005)


Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50380515
PNG
(CHEMBL2019024)
Show SMILES Cc1ccc2nc(SCc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C14H13N3S/c1-10-5-6-12-13(8-10)17-14(16-12)18-9-11-4-2-3-7-15-11/h2-8H,9H2,1H3,(H,16,17)
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Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50384467
PNG
(CHEMBL2036213)
Show SMILES CCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O2/c1-2-16(28)27(10-11-3-5-15(6-4-11)29-18(20,21)22)14-8-12(7-13(19)9-14)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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n/an/a 51n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)


Article DOI: 10.1021/ml200223s
BindingDB Entry DOI: 10.7270/Q2Z89DGQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50326289
PNG
(4-(1-(1H-Imidazole-4-yl)-2-(4-trifluoromeethylphen...)
Show SMILES FC(F)(F)c1ccc(SCC(c2cnc[nH]2)c2ccncc2)cc1
Show InChI InChI=1S/C17H14F3N3S/c18-17(19,20)13-1-3-14(4-2-13)24-10-15(16-9-22-11-23-16)12-5-7-21-8-6-12/h1-9,11,15H,10H2,(H,22,23)
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n/an/a 55n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 53: 6445-56 (2010)


Article DOI: 10.1021/jm100643t
BindingDB Entry DOI: 10.7270/Q2QF8T3X
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50446472
PNG
(CHEMBL3110021 | US9765054, Compound 41B)
Show SMILES ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccc(cc1)-c1cnco1)c1ccccc1
Show InChI InChI=1S/C19H16N2O3/c22-19(21-23)18-16(13-4-2-1-3-5-13)17(18)14-8-6-12(7-9-14)15-10-20-11-24-15/h1-11,16-18,23H,(H,21,22)/t16-,17-,18-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 56: 9934-54 (2013)


Article DOI: 10.1021/jm4011884
BindingDB Entry DOI: 10.7270/Q2DZ09RK
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50396441
PNG
(CHEMBL2170635)
Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)c2ccncc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N5O2/c21-20(22,23)16-11-14(17(29)27-19(24)25)1-2-15(16)12-5-9-28(10-6-12)18(30)13-3-7-26-8-4-13/h1-4,7-8,11-12H,5-6,9-10H2,(H4,24,25,27,29)
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n/an/a 60n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibiton of CYP2C19 in human liver microsomes using 7-ethoxy-3-cyanocoumarin as substrate after 45 mins by LC/MS/MS analysis


J Med Chem 55: 7114-40 (2012)


Article DOI: 10.1021/jm300601d
BindingDB Entry DOI: 10.7270/Q2FB5430
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50294716
PNG
(4-((2-chlorobenzyl)(2-methyl-1-(4-methyl-4H-1,2,4-...)
Show SMILES CC(C)C(N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1)c1nncn1C
Show InChI InChI=1S/C21H21Cl2N5/c1-14(2)20(21-26-25-13-27(21)3)28(12-16-6-4-5-7-18(16)22)17-9-8-15(11-24)19(23)10-17/h4-10,13-14,20H,12H2,1-3H3
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 19: 2637-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.146
BindingDB Entry DOI: 10.7270/Q2FX79GM
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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n/an/a 65n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 30: (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50294696
PNG
(4-((2-chlorobenzyl)(1-(2-methylthiazol-4-yl)ethyl)...)
Show SMILES CC(N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1)c1csc(C)n1
Show InChI InChI=1S/C20H17Cl2N3S/c1-13(20-12-26-14(2)24-20)25(11-16-5-3-4-6-18(16)21)17-8-7-15(10-23)19(22)9-17/h3-9,12-13H,11H2,1-2H3
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n/an/a 67n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 19: 2637-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.146
BindingDB Entry DOI: 10.7270/Q2FX79GM
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50380510
PNG
(CHEMBL2018925)
Show SMILES COc1ccc2nc(SCc3cccc(Oc4ccccc4)c3)[nH]c2c1
Show InChI InChI=1S/C21H18N2O2S/c1-24-17-10-11-19-20(13-17)23-21(22-19)26-14-15-6-5-9-18(12-15)25-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,22,23)
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n/an/a 70n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50026732
PNG
(CHEMBL3331506)
Show SMILES Fc1ccccc1N(Cc1ccc(Cl)cc1)C1CNC1
Show InChI InChI=1S/C16H16ClFN2/c17-13-7-5-12(6-8-13)11-20(14-9-19-10-14)16-4-2-1-3-15(16)18/h1-8,14,19H,9-11H2
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n/an/a 70n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay


ACS Med Chem Lett 5: 999-1004 (2014)


Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50294708
PNG
(4-((2-chlorobenzyl)(1-(1-isopropyl-1H-tetrazol-5-y...)
Show SMILES CC(C)n1nnnc1C(C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C20H20Cl2N6/c1-13(2)28-20(24-25-26-28)14(3)27(12-16-6-4-5-7-18(16)21)17-9-8-15(11-23)19(22)10-17/h4-10,13-14H,12H2,1-3H3
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n/an/a 80n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 19: 2637-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.146
BindingDB Entry DOI: 10.7270/Q2FX79GM
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM93132
PNG
(PBQ1)
Show SMILES CC(C)(O)CCCC1(C)CC(=O)c2cc(O)c(Br)cc2O1
Show InChI InChI=1S/C16H21BrO4/c1-15(2,20)5-4-6-16(3)9-13(19)10-7-12(18)11(17)8-14(10)21-16/h7-8,18,20H,4-6,9H2,1-3H3
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n/an/a 80n/an/an/an/an/an/a



University of the West Indies



Assay Description
The test compounds were evaluated for their ability to inhibit the catlytic activity of human CYP1 enzymes by means of high throughput fluorometric d...


Org Med Chem Lett 2: 21 (2012)


Article DOI: 10.1186/2191-2858-2-21
BindingDB Entry DOI: 10.7270/Q25H7DWM
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM155253
PNG
(US10098888, Compound 1 | US9006242, 1)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(OCCOC)cc1
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US Patent
n/an/a 89.6n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)


BindingDB Entry DOI: 10.7270/Q2BK1FDQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50138231
PNG
(4-[2-(4-Imidazol-1-yl-phenoxy)-ethyl]-morpholine |...)
Show SMILES C(CN1CCOCC1)Oc1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C15H19N3O2/c1-3-15(4-2-14(1)18-6-5-16-13-18)20-12-9-17-7-10-19-11-8-17/h1-6,13H,7-12H2
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n/an/a 91n/an/an/an/an/an/a



Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 2C19


Bioorg Med Chem Lett 14: 333-6 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.005
BindingDB Entry DOI: 10.7270/Q2JD4W74
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50294701
PNG
(4-((2-chlorobenzyl)(1-(5-methyl-1,3,4-oxadiazol-2-...)
Show SMILES CC(N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1)c1nnc(C)o1
Show InChI InChI=1S/C19H16Cl2N4O/c1-12(19-24-23-13(2)26-19)25(11-15-5-3-4-6-17(15)20)16-8-7-14(10-22)18(21)9-16/h3-9,12H,11H2,1-2H3
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n/an/a 91n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 19: 2637-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.146
BindingDB Entry DOI: 10.7270/Q2FX79GM
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM78577
PNG
(BEPRIDIL | BEPRIDIL HYDROCHLORIDE | Bepridil | MLS...)
Show SMILES CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
Show InChI InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3
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n/an/a<100n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 8 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 943-51 (2012)


Article DOI: 10.1124/dmd.111.043505
BindingDB Entry DOI: 10.7270/Q2PN97D2
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50301852
PNG
(2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)-N-(pyri...)
Show SMILES CC1(CC(=O)NCc2ccncc2)CC2(CCCCC2)OO1
Show InChI InChI=1S/C17H24N2O3/c1-16(13-17(22-21-16)7-3-2-4-8-17)11-15(20)19-12-14-5-9-18-10-6-14/h5-6,9-10H,2-4,7-8,11-13H2,1H3,(H,19,20)
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n/an/a 100n/an/an/an/an/an/a



Institute Infectious Diseases Initiative

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Bioorg Med Chem Lett 19: 5657-60 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.024
BindingDB Entry DOI: 10.7270/Q22R3RRX
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50247642
PNG
(CHEMBL4072240)
Show SMILES O=c1[nH]c(SCc2cccc(c2)-c2nnn[nH]2)nc(-c2cccs2)c1C#N
Show InChI InChI=1S/C17H11N7OS2/c18-8-12-14(13-5-2-6-26-13)19-17(20-16(12)25)27-9-10-3-1-4-11(7-10)15-21-23-24-22-15/h1-7H,9H2,(H,19,20,25)(H,21,22,23,24)
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n/an/a 100n/an/an/an/an/an/a



TES Pharma S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP2C19 expressed in baculosomes expression system using fluorogenic-BOMCC as substrate by fluorescent homogeneous as...


J Med Chem 61: 745-759 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01254
BindingDB Entry DOI: 10.7270/Q22J6F80
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM155254
PNG
(US10098888, Compound 2 | US9006242, 2)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)CCOC)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CCN1CCOCC1
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n/an/a>100n/an/an/an/an/an/a



Epizyme Inc

US Patent


Assay Description
The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microso...


US Patent US10098888 (2018)


BindingDB Entry DOI: 10.7270/Q2BK1FDQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50305505
PNG
(CHEMBL227855 | OZ-209 | dispiro[adamantane-2,2'-[1...)
Show SMILES NC[C@H]1CC[C@]2(CC1)OO[C@@]1(O2)C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C17H27NO3/c18-10-11-1-3-16(4-2-11)19-17(21-20-16)14-6-12-5-13(8-14)9-15(17)7-12/h11-15H,1-10,18H2/t11-,12?,13?,14?,15?,16+,17-
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n/an/a 110n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 20: 563-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.088
BindingDB Entry DOI: 10.7270/Q2RJ4JKQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50294715
PNG
(4-((2-chlorobenzyl)(1-(4-methyl-4H-1,2,4-triazol-3...)
Show SMILES CCCC(N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1)c1nncn1C
Show InChI InChI=1S/C21H21Cl2N5/c1-3-6-20(21-26-25-14-27(21)2)28(13-16-7-4-5-8-18(16)22)17-10-9-15(12-24)19(23)11-17/h4-5,7-11,14,20H,3,6,13H2,1-2H3
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n/an/a 110n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 19: 2637-41 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.146
BindingDB Entry DOI: 10.7270/Q2FX79GM
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50044660
PNG
(CHEMBL3353342 | US10358436, Example A29 | US990780...)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3cccnc3)n[nH]c2c1
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n/an/a 110n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluorescence assay


J Med Chem 58: 130-46 (2015)


Article DOI: 10.1021/jm5005336
BindingDB Entry DOI: 10.7270/Q2125V9W
More data for this
Ligand-Target Pair
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