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BDBM50387150 CHEMBL2047831

SMILES: CC(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1

InChI Key: InChIKey=HGNUSJKNJTZXOP-UHFFFAOYSA-N

Data: 8 KI

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 = 50387150   
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 1


(Homo sapiens (Human))
BDBM50387150
PNG
(CHEMBL2047831)
Show SMILES CC(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C16H19N3O4S/c1-11(2)12-3-5-13(6-4-12)18-16(20)19-14-7-9-15(10-8-14)23-24(17,21)22/h3-11H,1-2H3,(H2,17,21,22)(H2,18,19,20)
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0.758n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)


Article DOI: 10.1016/j.bmc.2012.11.004
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50387150
PNG
(CHEMBL2047831)
Show SMILES CC(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C16H19N3O4S/c1-11(2)12-3-5-13(6-4-12)18-16(20)19-14-7-9-15(10-8-14)23-24(17,21)22/h3-11H,1-2H3,(H2,17,21,22)(H2,18,19,20)
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1.80n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-2


Bioorg Med Chem 21: 1404-9 (2013)


Article DOI: 10.1016/j.bmc.2012.11.004
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50387150
PNG
(CHEMBL2047831)
Show SMILES CC(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C16H19N3O4S/c1-11(2)12-3-5-13(6-4-12)18-16(20)19-14-7-9-15(10-8-14)23-24(17,21)22/h3-11H,1-2H3,(H2,17,21,22)(H2,18,19,20)
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3.20n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-9


Bioorg Med Chem 21: 1404-9 (2013)


Article DOI: 10.1016/j.bmc.2012.11.004
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50387150
PNG
(CHEMBL2047831)
Show SMILES CC(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C16H19N3O4S/c1-11(2)12-3-5-13(6-4-12)18-16(20)19-14-7-9-15(10-8-14)23-24(17,21)22/h3-11H,1-2H3,(H2,17,21,22)(H2,18,19,20)
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3.40n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12


Bioorg Med Chem 21: 1404-9 (2013)


Article DOI: 10.1016/j.bmc.2012.11.004
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50387150
PNG
(CHEMBL2047831)
Show SMILES CC(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C16H19N3O4S/c1-11(2)12-3-5-13(6-4-12)18-16(20)19-14-7-9-15(10-8-14)23-24(17,21)22/h3-11H,1-2H3,(H2,17,21,22)(H2,18,19,20)
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18n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay


Bioorg Med Chem Lett 22: 4681-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.083
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50387150
PNG
(CHEMBL2047831)
Show SMILES CC(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C16H19N3O4S/c1-11(2)12-3-5-13(6-4-12)18-16(20)19-14-7-9-15(10-8-14)23-24(17,21)22/h3-11H,1-2H3,(H2,17,21,22)(H2,18,19,20)
PDB
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30n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay


Bioorg Med Chem Lett 22: 4681-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.083
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50387150
PNG
(CHEMBL2047831)
Show SMILES CC(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C16H19N3O4S/c1-11(2)12-3-5-13(6-4-12)18-16(20)19-14-7-9-15(10-8-14)23-24(17,21)22/h3-11H,1-2H3,(H2,17,21,22)(H2,18,19,20)
PDB
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613n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay


Bioorg Med Chem Lett 22: 4681-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.083
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387150
PNG
(CHEMBL2047831)
Show SMILES CC(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C16H19N3O4S/c1-11(2)12-3-5-13(6-4-12)18-16(20)19-14-7-9-15(10-8-14)23-24(17,21)22/h3-11H,1-2H3,(H2,17,21,22)(H2,18,19,20)
PDB
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NCI pathway
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7.51E+3n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay


Bioorg Med Chem Lett 22: 4681-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.083
More data for this
Ligand-Target Pair