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BDBM50322434 CHEMBL1171472::rac-[5-Methanesulfonyl-2-(2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-[4-(2-trifluoromethylpyrimidin-5-yl)-piperazin-1-yl]-methanone

SMILES: CC(Oc1ccc(cc1C(=O)N1CCN(CC1)c1cnc(nc1)C(F)(F)F)S(C)(=O)=O)C(F)(F)F

InChI Key: InChIKey=QHVUTNKVJKGQJO-UHFFFAOYSA-N

Data: 1 IC50  2 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50322434   
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
Glycine transporter 2


(Homo sapiens (Human))
BDBM50322434
PNG
(CHEMBL1171472 | rac-[5-Methanesulfonyl-2-(2,2,2-tr...)
Show SMILES CC(Oc1ccc(cc1C(=O)N1CCN(CC1)c1cnc(nc1)C(F)(F)F)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C20H20F6N4O4S/c1-12(19(21,22)23)34-16-4-3-14(35(2,32)33)9-15(16)17(31)30-7-5-29(6-8-30)13-10-27-18(28-11-13)20(24,25)26/h3-4,9-12H,5-8H2,1-2H3
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Article
PubMed
n/an/an/an/a>3.00E+4n/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting


J Med Chem 53: 4603-14 (2010)


Article DOI: 10.1021/jm100210p
BindingDB Entry DOI: 10.7270/Q28916TT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50322434
PNG
(CHEMBL1171472 | rac-[5-Methanesulfonyl-2-(2,2,2-tr...)
Show SMILES CC(Oc1ccc(cc1C(=O)N1CCN(CC1)c1cnc(nc1)C(F)(F)F)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C20H20F6N4O4S/c1-12(19(21,22)23)34-16-4-3-14(35(2,32)33)9-15(16)17(31)30-7-5-29(6-8-30)13-10-27-18(28-11-13)20(24,25)26/h3-4,9-12H,5-8H2,1-2H3
PDB
MMDB

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Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by patch clamp assay


J Med Chem 53: 4603-14 (2010)


Article DOI: 10.1021/jm100210p
BindingDB Entry DOI: 10.7270/Q28916TT
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM50322434
PNG
(CHEMBL1171472 | rac-[5-Methanesulfonyl-2-(2,2,2-tr...)
Show SMILES CC(Oc1ccc(cc1C(=O)N1CCN(CC1)c1cnc(nc1)C(F)(F)F)S(C)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C20H20F6N4O4S/c1-12(19(21,22)23)34-16-4-3-14(35(2,32)33)9-15(16)17(31)30-7-5-29(6-8-30)13-10-27-18(28-11-13)20(24,25)26/h3-4,9-12H,5-8H2,1-2H3
PDB

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PC cid
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Article
PubMed
n/an/an/an/a 530n/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting


J Med Chem 53: 4603-14 (2010)


Article DOI: 10.1021/jm100210p
BindingDB Entry DOI: 10.7270/Q28916TT
More data for this
Ligand-Target Pair