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BDBM50349853 CHEMBL1813215

SMILES: NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCCC(O)=O)n2)cc1

InChI Key: InChIKey=KJSXWCOXLUOVPY-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50349853   
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 XIV


(Homo sapiens (Human))
BDBM50349853
PNG
(CHEMBL1813215)
Show SMILES NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCCC(O)=O)n2)cc1
Show InChI InChI=1S/C13H15ClN6O4S/c14-11-18-12(16-6-5-10(21)22)20-13(19-11)17-7-8-1-3-9(4-2-8)25(15,23)24/h1-4H,5-7H2,(H,21,22)(H2,15,23,24)(H2,16,17,18,19,20)
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16.9n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method


Bioorg Med Chem 19: 3105-19 (2011)


Article DOI: 10.1016/j.bmc.2011.04.005
BindingDB Entry DOI: 10.7270/Q2FF3SQ6
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50349853
PNG
(CHEMBL1813215)
Show SMILES NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCCC(O)=O)n2)cc1
Show InChI InChI=1S/C13H15ClN6O4S/c14-11-18-12(16-6-5-10(21)22)20-13(19-11)17-7-8-1-3-9(4-2-8)25(15,23)24/h1-4H,5-7H2,(H,21,22)(H2,15,23,24)(H2,16,17,18,19,20)
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20.7n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method


Bioorg Med Chem 19: 3105-19 (2011)


Article DOI: 10.1016/j.bmc.2011.04.005
BindingDB Entry DOI: 10.7270/Q2FF3SQ6
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50349853
PNG
(CHEMBL1813215)
Show SMILES NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCCC(O)=O)n2)cc1
Show InChI InChI=1S/C13H15ClN6O4S/c14-11-18-12(16-6-5-10(21)22)20-13(19-11)17-7-8-1-3-9(4-2-8)25(15,23)24/h1-4H,5-7H2,(H,21,22)(H2,15,23,24)(H2,16,17,18,19,20)
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34.1n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method


Bioorg Med Chem 19: 3105-19 (2011)


Article DOI: 10.1016/j.bmc.2011.04.005
BindingDB Entry DOI: 10.7270/Q2FF3SQ6
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50349853
PNG
(CHEMBL1813215)
Show SMILES NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCCC(O)=O)n2)cc1
Show InChI InChI=1S/C13H15ClN6O4S/c14-11-18-12(16-6-5-10(21)22)20-13(19-11)17-7-8-1-3-9(4-2-8)25(15,23)24/h1-4H,5-7H2,(H,21,22)(H2,15,23,24)(H2,16,17,18,19,20)
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258n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method


Bioorg Med Chem 19: 3105-19 (2011)


Article DOI: 10.1016/j.bmc.2011.04.005
BindingDB Entry DOI: 10.7270/Q2FF3SQ6
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50349853
PNG
(CHEMBL1813215)
Show SMILES NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCCC(O)=O)n2)cc1
Show InChI InChI=1S/C13H15ClN6O4S/c14-11-18-12(16-6-5-10(21)22)20-13(19-11)17-7-8-1-3-9(4-2-8)25(15,23)24/h1-4H,5-7H2,(H,21,22)(H2,15,23,24)(H2,16,17,18,19,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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UniChem
Article
PubMed
2.36E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method


Bioorg Med Chem 19: 3105-19 (2011)


Article DOI: 10.1016/j.bmc.2011.04.005
BindingDB Entry DOI: 10.7270/Q2FF3SQ6
More data for this
Ligand-Target Pair