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BDBM50387143 CHEMBL2047823

SMILES: NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Oc3ccccc3)c2)cc1

InChI Key: InChIKey=DSXXTEFWYKBSEK-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 = 50387143   
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))
BDBM50387143
PNG
(CHEMBL2047823)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C19H17N3O5S/c20-28(24,25)27-17-11-9-14(10-12-17)21-19(23)22-15-5-4-8-18(13-15)26-16-6-2-1-3-7-16/h1-13H,(H2,20,24,25)(H2,21,22,23)
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PubMed
0.611n/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))
BDBM50387143
PNG
(CHEMBL2047823)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C19H17N3O5S/c20-28(24,25)27-17-11-9-14(10-12-17)21-19(23)22-15-5-4-8-18(13-15)26-16-6-2-1-3-7-16/h1-13H,(H2,20,24,25)(H2,21,22,23)
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1.70n/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 9


(Homo sapiens (human))
BDBM50387143
PNG
(CHEMBL2047823)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C19H17N3O5S/c20-28(24,25)27-17-11-9-14(10-12-17)21-19(23)22-15-5-4-8-18(13-15)26-16-6-2-1-3-7-16/h1-13H,(H2,20,24,25)(H2,21,22,23)
PDB
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2.60n/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 12


(Homo sapiens (human))
BDBM50387143
PNG
(CHEMBL2047823)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C19H17N3O5S/c20-28(24,25)27-17-11-9-14(10-12-17)21-19(23)22-15-5-4-8-18(13-15)26-16-6-2-1-3-7-16/h1-13H,(H2,20,24,25)(H2,21,22,23)
PDB
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2.70n/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 12


(Homo sapiens (human))
BDBM50387143
PNG
(CHEMBL2047823)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C19H17N3O5S/c20-28(24,25)27-17-11-9-14(10-12-17)21-19(23)22-15-5-4-8-18(13-15)26-16-6-2-1-3-7-16/h1-13H,(H2,20,24,25)(H2,21,22,23)
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PubMed
78n/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 9


(Homo sapiens (human))
BDBM50387143
PNG
(CHEMBL2047823)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C19H17N3O5S/c20-28(24,25)27-17-11-9-14(10-12-17)21-19(23)22-15-5-4-8-18(13-15)26-16-6-2-1-3-7-16/h1-13H,(H2,20,24,25)(H2,21,22,23)
PDB
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PubMed
115n/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 2


(Homo sapiens (human))
BDBM50387143
PNG
(CHEMBL2047823)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C19H17N3O5S/c20-28(24,25)27-17-11-9-14(10-12-17)21-19(23)22-15-5-4-8-18(13-15)26-16-6-2-1-3-7-16/h1-13H,(H2,20,24,25)(H2,21,22,23)
PDB
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Article
PubMed
902n/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))
BDBM50387143
PNG
(CHEMBL2047823)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C19H17N3O5S/c20-28(24,25)27-17-11-9-14(10-12-17)21-19(23)22-15-5-4-8-18(13-15)26-16-6-2-1-3-7-16/h1-13H,(H2,20,24,25)(H2,21,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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Article
PubMed
1.05E+4n/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