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BDBM50044311 CHEMBL67511::TRIFLUOROMETHANE SULFONAMIDE::Trifluoro-methanesulfonamide::trifluoromethanesulfonamide

SMILES: NS(=O)(=O)C(F)(F)F

InChI Key: InChIKey=KAKQVSNHTBLJCH-UHFFFAOYSA-N

Data: 1 IC50  7 Kd

PDB links: 1 PDB ID matches this monomer.

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 8 hits for monomerid = 50044311   
Target
(Institution)
LigandTarget
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
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50044311
PNG
(CHEMBL67511 | TRIFLUOROMETHANE SULFONAMIDE | Trifl...)
Show SMILES NS(=O)(=O)C(F)(F)F
Show InChI InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of purified human erythrocyte carbonic anhydrase II


J Med Chem 36: 2134-41 (1993)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase


(Homo sapiens (human))
BDBM50044311
PNG
(CHEMBL67511 | TRIFLUOROMETHANE SULFONAMIDE | Trifl...)
Show SMILES NS(=O)(=O)C(F)(F)F
Show InChI InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)
PDB
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n/an/an/a 50n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50044311
PNG
(CHEMBL67511 | TRIFLUOROMETHANE SULFONAMIDE | Trifl...)
Show SMILES NS(=O)(=O)C(F)(F)F
Show InChI InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)
PDB
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n/an/an/a 130n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50044311
PNG
(CHEMBL67511 | TRIFLUOROMETHANE SULFONAMIDE | Trifl...)
Show SMILES NS(=O)(=O)C(F)(F)F
Show InChI InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)
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n/an/an/a 27n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50044311
PNG
(CHEMBL67511 | TRIFLUOROMETHANE SULFONAMIDE | Trifl...)
Show SMILES NS(=O)(=O)C(F)(F)F
Show InChI InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)
PDB
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PubMed
n/an/an/a 36n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50044311
PNG
(CHEMBL67511 | TRIFLUOROMETHANE SULFONAMIDE | Trifl...)
Show SMILES NS(=O)(=O)C(F)(F)F
Show InChI InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)
PDB
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PubMed
n/an/an/a 29n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50044311
PNG
(CHEMBL67511 | TRIFLUOROMETHANE SULFONAMIDE | Trifl...)
Show SMILES NS(=O)(=O)C(F)(F)F
Show InChI InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
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PubMed
n/an/an/a 20n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay


Bioorg Med Chem 18: 7413-21 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50044311
PNG
(CHEMBL67511 | TRIFLUOROMETHANE SULFONAMIDE | Trifl...)
Show SMILES NS(=O)(=O)C(F)(F)F
Show InChI InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)
PDB
MMDB

Reactome pathway
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KEGG

UniProtKB/SwissProt

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CHEMBL
MMDB
PC cid
PC sid
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AffyNet 
MMDB
PDB
Article
PubMed
n/an/an/a 91n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay


Bioorg Med Chem 18: 7413-21 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)