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PubMed code 26985314

Compile data set for download or QSAR
Found 23 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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50169366
PNG
(CHEMBL3806322)
Show SMILES Cc1noc(C)c1[C@@H]1C[C@](C)(N=C(N)S1)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F
Show InChI InChI=1S/C22H20ClF2N5O2S/c1-10-18(11(2)32-30-10)17-8-22(3,29-21(26)33-17)14-6-13(7-15(24)19(14)25)28-20(31)16-5-4-12(23)9-27-16/h4-7,9,17H,8H2,1-3H3,(H2,26,29)(H,28,31)/t17-,22-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50169351
PNG
(CHEMBL3805852)
Show SMILES COc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@]1(C)C[C@H](SC(N)=N1)c1c(C)noc1C
Show InChI InChI=1S/C22H22F2N6O3S/c1-10-18(11(2)33-30-10)16-7-22(3,29-21(25)34-16)13-5-12(6-14(23)19(13)24)28-20(31)15-8-27-17(32-4)9-26-15/h5-6,8-9,16H,7H2,1-4H3,(H2,25,29)(H,28,31)/t16-,22-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50169365
PNG
(CHEMBL3806215)
Show SMILES Cc1noc(C)c1[C@@H]1C[C@](C)(N=C(N)S1)c1cc(F)cc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C22H21ClFN5O2S/c1-11-19(12(2)31-29-11)18-9-22(3,28-21(25)32-18)13-6-15(24)8-16(7-13)27-20(30)17-5-4-14(23)10-26-17/h4-8,10,18H,9H2,1-3H3,(H2,25,28)(H,27,30)/t18-,22-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50169368
PNG
(CHEMBL3806050)
Show SMILES Cc1noc(C)c1[C@@H]1C[C@H](N=C(N)S1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C21H19ClFN5O2S/c1-10-19(11(2)30-28-10)18-8-17(27-21(24)31-18)14-7-13(4-5-15(14)23)26-20(29)16-6-3-12(22)9-25-16/h3-7,9,17-18H,8H2,1-2H3,(H2,24,27)(H,26,29)/t17-,18-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50088174
PNG
(CHEMBL3427251)
Show SMILES Cc1noc(C)c1[C@@H]1C[C@](C)(N=C(N)S1)c1cc(c(F)cc1F)-c1cncnc1
Show InChI InChI=1S/C20H19F2N5OS/c1-10-18(11(2)28-27-10)17-6-20(3,26-19(23)29-17)14-4-13(15(21)5-16(14)22)12-7-24-9-25-8-12/h4-5,7-9,17H,6H2,1-3H3,(H2,23,26)/t17-,20-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50169367
PNG
(CHEMBL3804970)
Show SMILES Cc1noc(C)c1[C@@H]1C[C@](C)(N=C(N)S1)c1cc(NC(=O)c2ccc(Cl)cn2)c(F)cc1F
Show InChI InChI=1S/C22H20ClF2N5O2S/c1-10-19(11(2)32-30-10)18-8-22(3,29-21(26)33-18)13-6-17(15(25)7-14(13)24)28-20(31)16-5-4-12(23)9-27-16/h4-7,9,18H,8H2,1-3H3,(H2,26,29)(H,28,31)/t18-,22-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50088170
PNG
(CHEMBL3427247)
Show SMILES Cc1noc(C)c1[C@@H]1C[C@H](N=C(N)S1)c1cc(c(F)cc1F)-c1cncnc1
Show InChI InChI=1S/C19H17F2N5OS/c1-9-18(10(2)27-26-9)17-5-16(25-19(22)28-17)13-3-12(14(20)4-15(13)21)11-6-23-8-24-7-11/h3-4,6-8,16-17H,5H2,1-2H3,(H2,22,25)/t16-,17-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50169364
PNG
(CHEMBL3805766)
Show SMILES Cc1noc(C)c1[C@@H]1C[C@](C)(N=C(N)S1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1F
Show InChI InChI=1S/C22H21ClFN5O2S/c1-11-18(12(2)31-29-11)17-9-22(3,28-21(25)32-17)14-5-4-6-15(19(14)24)27-20(30)16-8-7-13(23)10-26-16/h4-8,10,17H,9H2,1-3H3,(H2,25,28)(H,27,30)/t17-,22-/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50169379
PNG
(CHEMBL3806227)
Show SMILES Cc1oncc1[C@]1(C)C[C@H](N=C(N)S1)c1cc(c(F)cc1F)-c1cncnc1
Show InChI InChI=1S/C19H17F2N5OS/c1-10-14(8-25-27-10)19(2)5-17(26-18(22)28-19)13-3-12(15(20)4-16(13)21)11-6-23-9-24-7-11/h3-4,6-9,17H,5H2,1-2H3,(H2,22,26)/t17-,19-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50088167
PNG
(CHEMBL3427246)
Show SMILES Cc1noc(C)c1[C@@H]1C[C@H](N=C(N)S1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C19H19N5OS/c1-11-18(12(2)25-24-11)17-7-16(23-19(20)26-17)14-5-3-4-13(6-14)15-8-21-10-22-9-15/h3-6,8-10,16-17H,7H2,1-2H3,(H2,20,23)/t16-,17-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50012632
PNG
(CHEMBL2333941)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(c(F)cc1F)-c1cncnc1
Show InChI InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
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n/an/a 240n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of IgG1 Fc-fused human recombinant BACE1 (1 to 460 residues) expressed in HEK293 cells using methylcoumarin peptide harboring Swedish muta...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50012632
PNG
(CHEMBL2333941)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(c(F)cc1F)-c1cncnc1
Show InChI InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50169400
PNG
(CHEMBL3806048)
Show SMILES COc1ccc(cc1OC)[C@@H]1C[C@H](N=C(N)S1)c1cc(c(F)cc1F)-c1cncnc1
Show InChI InChI=1S/C22H20F2N4O2S/c1-29-19-4-3-12(5-20(19)30-2)21-8-18(28-22(25)31-21)15-6-14(16(23)7-17(15)24)13-9-26-11-27-10-13/h3-7,9-11,18,21H,8H2,1-2H3,(H2,25,28)/t18-,21-/m0/s1
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n/an/a 290n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50169351
PNG
(CHEMBL3805852)
Show SMILES COc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@]1(C)C[C@H](SC(N)=N1)c1c(C)noc1C
Show InChI InChI=1S/C22H22F2N6O3S/c1-10-18(11(2)33-30-10)16-7-22(3,29-21(25)34-16)13-5-12(6-14(23)19(13)24)28-20(31)15-8-27-17(32-4)9-26-15/h5-6,8-9,16H,7H2,1-4H3,(H2,25,29)(H,28,31)/t16-,22-/m0/s1
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n/an/a 640n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human ERG by whole-cell patch clamp assay


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50169401
PNG
(CHEMBL3806161)
Show SMILES COc1ccc(cc1OC)[C@@H]1C[C@H](N=C(N)S1)c1cccc(c1)-c1cncnc1
Show InChI InChI=1S/C22H22N4O2S/c1-27-19-7-6-16(9-20(19)28-2)21-10-18(26-22(23)29-21)15-5-3-4-14(8-15)17-11-24-13-25-12-17/h3-9,11-13,18,21H,10H2,1-2H3,(H2,23,26)/t18-,21-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50169399
PNG
(CHEMBL3806093)
Show SMILES Cc1noc(C)c1[C@]1(C)C[C@H](N=C(N)S1)c1cc(c(F)cc1F)-c1cncnc1
Show InChI InChI=1S/C20H19F2N5OS/c1-10-18(11(2)28-27-10)20(3)6-17(26-19(23)29-20)14-4-13(15(21)5-16(14)22)12-7-24-9-25-8-12/h4-5,7-9,17H,6H2,1-3H3,(H2,23,26)/t17-,20-/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incuba...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50169351
PNG
(CHEMBL3805852)
Show SMILES COc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@]1(C)C[C@H](SC(N)=N1)c1c(C)noc1C
Show InChI InChI=1S/C22H22F2N6O3S/c1-10-18(11(2)33-30-10)16-7-22(3,29-21(25)34-16)13-5-12(6-14(23)19(13)24)28-20(31)15-8-27-17(32-4)9-26-15/h5-6,8-9,16H,7H2,1-4H3,(H2,25,29)(H,28,31)/t16-,22-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50169351
PNG
(CHEMBL3805852)
Show SMILES COc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@]1(C)C[C@H](SC(N)=N1)c1c(C)noc1C
Show InChI InChI=1S/C22H22F2N6O3S/c1-10-18(11(2)33-30-10)16-7-22(3,29-21(25)34-16)13-5-12(6-14(23)19(13)24)28-20(31)15-8-27-17(32-4)9-26-15/h5-6,8-9,16H,7H2,1-4H3,(H2,25,29)(H,28,31)/t16-,22-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) expressed in baculovirus infected insect cells using AMMC as susbtrate incubated for 45 mins by plate reader an...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50169351
PNG
(CHEMBL3805852)
Show SMILES COc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@]1(C)C[C@H](SC(N)=N1)c1c(C)noc1C
Show InChI InChI=1S/C22H22F2N6O3S/c1-10-18(11(2)33-30-10)16-7-22(3,29-21(25)34-16)13-5-12(6-14(23)19(13)24)28-20(31)15-8-27-17(32-4)9-26-15/h5-6,8-9,16H,7H2,1-4H3,(H2,25,29)(H,28,31)/t16-,22-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) expressed in baculovirus infected insect cells using BFC as susbtrate incubated for 45 mins by plate reader ana...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50169351
PNG
(CHEMBL3805852)
Show SMILES COc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@]1(C)C[C@H](SC(N)=N1)c1c(C)noc1C
Show InChI InChI=1S/C22H22F2N6O3S/c1-10-18(11(2)33-30-10)16-7-22(3,29-21(25)34-16)13-5-12(6-14(23)19(13)24)28-20(31)15-8-27-17(32-4)9-26-15/h5-6,8-9,16H,7H2,1-4H3,(H2,25,29)(H,28,31)/t16-,22-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) expressed in baculovirus infected insect cells using benzyloxyresorufin as susbtrate incubated for 45 mins by p...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50169351
PNG
(CHEMBL3805852)
Show SMILES COc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@]1(C)C[C@H](SC(N)=N1)c1c(C)noc1C
Show InChI InChI=1S/C22H22F2N6O3S/c1-10-18(11(2)33-30-10)16-7-22(3,29-21(25)34-16)13-5-12(6-14(23)19(13)24)28-20(31)15-8-27-17(32-4)9-26-15/h5-6,8-9,16H,7H2,1-4H3,(H2,25,29)(H,28,31)/t16-,22-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) expressed in baculovirus infected insect cells using MFC as susbtrate incubated for 45 mins by plate reader ana...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50169351
PNG
(CHEMBL3805852)
Show SMILES COc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@]1(C)C[C@H](SC(N)=N1)c1c(C)noc1C
Show InChI InChI=1S/C22H22F2N6O3S/c1-10-18(11(2)33-30-10)16-7-22(3,29-21(25)34-16)13-5-12(6-14(23)19(13)24)28-20(31)15-8-27-17(32-4)9-26-15/h5-6,8-9,16H,7H2,1-4H3,(H2,25,29)(H,28,31)/t16-,22-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) expressed in baculovirus infected insect cells using CEC as susbtrate incubated for 45 mins by plate reader an...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50169351
PNG
(CHEMBL3805852)
Show SMILES COc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@]1(C)C[C@H](SC(N)=N1)c1c(C)noc1C
Show InChI InChI=1S/C22H22F2N6O3S/c1-10-18(11(2)33-30-10)16-7-22(3,29-21(25)34-16)13-5-12(6-14(23)19(13)24)28-20(31)15-8-27-17(32-4)9-26-15/h5-6,8-9,16H,7H2,1-4H3,(H2,25,29)(H,28,31)/t16-,22-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) expressed in baculovirus infected insect cells using CEC as susbtrate incubated for 45 mins by plate reader ana...


ACS Med Chem Lett 7: 271-6 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00432
BindingDB Entry DOI: 10.7270/Q2NS0WTZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%