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BDBM50387159 4-ureidophenyl sulfamate ring derivative 3ax::CHEMBL2047840

SMILES: NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccc3ccccc23)cc1

InChI Key: InChIKey=DSHOYDPDINYHJS-UHFFFAOYSA-N

Data: 9 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 9 hits for monomerid = 50387159   
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


(Homo sapiens (human))
BDBM50387159
PNG
(4-ureidophenyl sulfamate ring derivative 3ax | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccc3ccccc23)cc1
Show InChI InChI=1S/C19H19N3O4S/c20-27(24,25)26-17-10-8-16(9-11-17)22-19(23)21-13-12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H2,20,24,25)(H2,21,22,23)
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0.75n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50387159
PNG
(4-ureidophenyl sulfamate ring derivative 3ax | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccc3ccccc23)cc1
Show InChI InChI=1S/C19H19N3O4S/c20-27(24,25)26-17-10-8-16(9-11-17)22-19(23)21-13-12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H2,20,24,25)(H2,21,22,23)
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2.10n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50387159
PNG
(4-ureidophenyl sulfamate ring derivative 3ax | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccc3ccccc23)cc1
Show InChI InChI=1S/C19H19N3O4S/c20-27(24,25)26-17-10-8-16(9-11-17)22-19(23)21-13-12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H2,20,24,25)(H2,21,22,23)
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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-12


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387159
PNG
(4-ureidophenyl sulfamate ring derivative 3ax | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccc3ccccc23)cc1
Show InChI InChI=1S/C19H19N3O4S/c20-27(24,25)26-17-10-8-16(9-11-17)22-19(23)21-13-12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H2,20,24,25)(H2,21,22,23)
PDB
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3.5n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387159
PNG
(4-ureidophenyl sulfamate ring derivative 3ax | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccc3ccccc23)cc1
Show InChI InChI=1S/C19H19N3O4S/c20-27(24,25)26-17-10-8-16(9-11-17)22-19(23)21-13-12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H2,20,24,25)(H2,21,22,23)
PDB
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15n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50387159
PNG
(4-ureidophenyl sulfamate ring derivative 3ax | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccc3ccccc23)cc1
Show InChI InChI=1S/C19H19N3O4S/c20-27(24,25)26-17-10-8-16(9-11-17)22-19(23)21-13-12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H2,20,24,25)(H2,21,22,23)
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15n/an/an/an/an/an/an/an/a



Birla Institute of Technology





Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50387159
PNG
(4-ureidophenyl sulfamate ring derivative 3ax | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccc3ccccc23)cc1
Show InChI InChI=1S/C19H19N3O4S/c20-27(24,25)26-17-10-8-16(9-11-17)22-19(23)21-13-12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H2,20,24,25)(H2,21,22,23)
PDB
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25n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50387159
PNG
(4-ureidophenyl sulfamate ring derivative 3ax | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccc3ccccc23)cc1
Show InChI InChI=1S/C19H19N3O4S/c20-27(24,25)26-17-10-8-16(9-11-17)22-19(23)21-13-12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H2,20,24,25)(H2,21,22,23)
PDB
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PubMed
317n/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)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50387159
PNG
(4-ureidophenyl sulfamate ring derivative 3ax | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccc3ccccc23)cc1
Show InChI InChI=1S/C19H19N3O4S/c20-27(24,25)26-17-10-8-16(9-11-17)22-19(23)21-13-12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H2,20,24,25)(H2,21,22,23)
PDB
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7.65E+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)

More data for this
Ligand-Target Pair