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BDBM50339601 2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylphenethyl)acetamide::2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide::CHEMBL606453

SMILES: NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1

InChI Key: InChIKey=MALIONKMKPITBV-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50339601   
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 2


(Homo sapiens (human))
BDBM50339601
PNG
(2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylpheneth...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1
Show InChI InChI=1S/C16H17ClN2O4S/c17-14-9-12(3-6-15(14)20)10-16(21)19-8-7-11-1-4-13(5-2-11)24(18,22)23/h1-6,9,20H,7-8,10H2,(H,19,21)(H2,18,22,23)
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18n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 1682-92 (2011)

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


(Homo sapiens (human))
BDBM50339601
PNG
(2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylpheneth...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1
Show InChI InChI=1S/C16H17ClN2O4S/c17-14-9-12(3-6-15(14)20)10-16(21)19-8-7-11-1-4-13(5-2-11)24(18,22)23/h1-6,9,20H,7-8,10H2,(H,19,21)(H2,18,22,23)
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700n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 54: 1682-92 (2011)

More data for this
Ligand-Target Pair
Carbonic Anhydrase 2 (Can2)


(Cryptococcus neoformans var. grubii (Filobasidiell...)
BDBM50339601
PNG
(2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylpheneth...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1
Show InChI InChI=1S/C16H17ClN2O4S/c17-14-9-12(3-6-15(14)20)10-16(21)19-8-7-11-1-4-13(5-2-11)24(18,22)23/h1-6,9,20H,7-8,10H2,(H,19,21)(H2,18,22,23)
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740n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay


J Med Chem 54: 1682-92 (2011)

More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM50339601
PNG
(2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylpheneth...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1
Show InChI InChI=1S/C16H17ClN2O4S/c17-14-9-12(3-6-15(14)20)10-16(21)19-8-7-11-1-4-13(5-2-11)24(18,22)23/h1-6,9,20H,7-8,10H2,(H,19,21)(H2,18,22,23)
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790n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay


J Med Chem 54: 1682-92 (2011)

More data for this
Ligand-Target Pair
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)


(Mycobacterium tuberculosis)
BDBM50339601
PNG
(2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylpheneth...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1
Show InChI InChI=1S/C16H17ClN2O4S/c17-14-9-12(3-6-15(14)20)10-16(21)19-8-7-11-1-4-13(5-2-11)24(18,22)23/h1-6,9,20H,7-8,10H2,(H,19,21)(H2,18,22,23)
KEGG

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CHEMBL
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PC cid
PC sid
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Article
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850n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay


J Med Chem 54: 1682-92 (2011)

More data for this
Ligand-Target Pair
Carbonic Anhydrase (mtCA 1)


(Mycobacterium tuberculosis)
BDBM50339601
PNG
(2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylpheneth...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1
Show InChI InChI=1S/C16H17ClN2O4S/c17-14-9-12(3-6-15(14)20)10-16(21)19-8-7-11-1-4-13(5-2-11)24(18,22)23/h1-6,9,20H,7-8,10H2,(H,19,21)(H2,18,22,23)
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KEGG

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1.16E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay


J Med Chem 54: 1682-92 (2011)

More data for this
Ligand-Target Pair