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BDBM11641 1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyridiniumperchlorate::2,4,6-trimethyl-1-[2-(4-sulfamoylphenyl)ethyl]pyridin-1-ium perchlorate::CHEMBL352535::Compound 10::pyridinium deriv. 10

SMILES: Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1

InChI Key: InChIKey=UXBCHTZINZNVRG-UHFFFAOYSA-N

Data: 19 KI

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 19 hits for monomerid = 11641   
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
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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7n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 after 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 20: 4376-81 (2010)

More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (human))
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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13n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 14 after 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 20: 4376-81 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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14n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 20: 4376-81 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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14 -10.6n/an/an/an/an/a7.522



Istituto di Biostrutture e Bioimmagini-CNR



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


J Med Chem 48: 5721-7 (2005)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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14n/an/an/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase IX


Bioorg Med Chem Lett 14: 869-73 (2004)

More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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15n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 7 after 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 20: 4376-81 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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21n/an/an/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 14: 869-73 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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21 -10.4n/an/an/an/an/a7.522



Istituto di Biostrutture e Bioimmagini-CNR



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


J Med Chem 48: 5721-7 (2005)

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


(Homo sapiens (Human))
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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21n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 13 after 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 20: 4376-81 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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21n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 20: 4376-81 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 15


(Mus musculus)
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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34n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant carbonic anhydrase 15 after 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 20: 4376-81 (2010)

More data for this
Ligand-Target Pair
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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60n/an/an/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes


Bioorg Med Chem Lett 14: 869-73 (2004)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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60n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 4 after 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 20: 4376-81 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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65n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 6 after 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 20: 4376-81 (2010)

More data for this
Ligand-Target Pair
Carbonic Anhydrase VB


(Homo sapiens (human))
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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70n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 5b after 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 20: 4376-81 (2010)

More data for this
Ligand-Target Pair
Carbonic Anhydrase VA


(Homo sapiens (human))
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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88n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 5a after 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 20: 4376-81 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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4.00E+3n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 20: 4376-81 (2010)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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4.00E+3n/an/an/an/an/an/an/an/a



Slovak Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase I


Bioorg Med Chem Lett 14: 869-73 (2004)

More data for this
Ligand-Target Pair
Carbonic Anhydrase III


(Homo sapiens (human))
BDBM11641
PNG
(1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...)
Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1
Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
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3.00E+5n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 3 after 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 20: 4376-81 (2010)

More data for this
Ligand-Target Pair