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1 similar compounds to monomer 50070209

Compile data set for download or QSAR
Wt: 369.3
BDBM50070208
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50070208   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Fatty acid synthase


(Homo sapiens (Human))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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5.30E+3n/an/an/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant FASN TE activity (unknown origin) using 4-MUH as substrate preincubated for 30 mins before substrate addition meas...


J Med Chem 58: 778-84 (2015)


Article DOI: 10.1021/jm501543u
BindingDB Entry DOI: 10.7270/Q20K2B7H
More data for this
Ligand-Target Pair
Endo-beta-N-acetylglucosaminidase


(Homo sapiens (Human))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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n/an/a 2.44E+4n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-MYC/DDK-tagged ENGase expressed in HEK293T cells using heat inactivated bovine ribonuclease B as substrate pretreat...


Bioorg Med Chem Lett 27: 2962-2966 (2017)

More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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n/an/a 9.30E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FASN in human PANC1 cells assessed as inhibition of [14C]acetate incorporation preincubated for 4 hrs before [14C]acetate addition meas...


J Med Chem 58: 778-84 (2015)


Article DOI: 10.1021/jm501543u
BindingDB Entry DOI: 10.7270/Q20K2B7H
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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n/an/a 1.24E+5n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of FASN in human BxPC3 cells assessed as inhibition of [14C]acetate incorporation preincubated for 4 hrs before [14C]acetate addition meas...


J Med Chem 58: 778-84 (2015)


Article DOI: 10.1021/jm501543u
BindingDB Entry DOI: 10.7270/Q20K2B7H
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan 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 1A


(Homo sapiens (Human))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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n/an/a 6.46E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin 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 2C8


(Homo sapiens (Human))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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n/an/a 5.75E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel 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 2C9


(Homo sapiens (Human))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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n/an/a 1.92E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac 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))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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n/an/a 1.34E+4n/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 3A


(Homo sapiens (Human))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam 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 2J2


(Homo sapiens (Human))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Tongji University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation by LC-MS/MS method


Drug Metab Dispos 41: 60-71 (2012)


Article DOI: 10.1124/dmd.112.048264
BindingDB Entry DOI: 10.7270/Q2K0761G
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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n/an/a>1.35E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate t...


Toxicol Sci 118: 485-500 (2010)


Article DOI: 10.1093/toxsci/kfq269
BindingDB Entry DOI: 10.7270/Q26Q20JN
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 2


(Homo sapiens (Human))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Homo sapiens (Human))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(Homo sapiens (Human))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Potassium-transporting ATPase alpha chain 1/beta chain


(Homo sapiens (Human))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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n/an/a 398n/an/an/an/an/an/a



Byk Gulden Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro evaluation for the inhibition of H+/K+ ATPase at pH < 3 in the gastric glands of isolated rabbit stomach.


J Med Chem 35: 1049-57 (1992)


Article DOI: 10.1021/jm00084a010
BindingDB Entry DOI: 10.7270/Q2QJ7KJH
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50070208
PNG
(A-65006 | AG-1749 | CHEBI:6375 | LANSOPRAZOLE | La...)
Show SMILES Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
Show InChI InChI=1/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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n/an/a 4.67E+4n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant FASN TE activity (unknown origin) using 4-MUH as substrate preincubated for 30 mins before substrate addition meas...


J Med Chem 58: 778-84 (2015)


Article DOI: 10.1021/jm501543u
BindingDB Entry DOI: 10.7270/Q20K2B7H
More data for this
Ligand-Target Pair