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BDBM50349847 CHEMBL1813208

SMILES: NS(=O)(=O)c1ccc(Nc2nc(NCCC(O)=O)nc(NCCC(O)=O)n2)cc1

InChI Key: InChIKey=XJZRUGDMZXEYRK-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 = 50349847   
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 12


(Homo sapiens (Human))
BDBM50349847
PNG
(CHEMBL1813208)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(NCCC(O)=O)nc(NCCC(O)=O)n2)cc1
Show InChI InChI=1S/C15H19N7O6S/c16-29(27,28)10-3-1-9(2-4-10)19-15-21-13(17-7-5-11(23)24)20-14(22-15)18-8-6-12(25)26/h1-4H,5-8H2,(H,23,24)(H,25,26)(H2,16,27,28)(H3,17,18,19,20,21,22)
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0.850n/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 XIV


(Homo sapiens (Human))
BDBM50349847
PNG
(CHEMBL1813208)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(NCCC(O)=O)nc(NCCC(O)=O)n2)cc1
Show InChI InChI=1S/C15H19N7O6S/c16-29(27,28)10-3-1-9(2-4-10)19-15-21-13(17-7-5-11(23)24)20-14(22-15)18-8-6-12(25)26/h1-4H,5-8H2,(H,23,24)(H,25,26)(H2,16,27,28)(H3,17,18,19,20,21,22)
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0.920n/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 9


(Homo sapiens (Human))
BDBM50349847
PNG
(CHEMBL1813208)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(NCCC(O)=O)nc(NCCC(O)=O)n2)cc1
Show InChI InChI=1S/C15H19N7O6S/c16-29(27,28)10-3-1-9(2-4-10)19-15-21-13(17-7-5-11(23)24)20-14(22-15)18-8-6-12(25)26/h1-4H,5-8H2,(H,23,24)(H,25,26)(H2,16,27,28)(H3,17,18,19,20,21,22)
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8.90n/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))
BDBM50349847
PNG
(CHEMBL1813208)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(NCCC(O)=O)nc(NCCC(O)=O)n2)cc1
Show InChI InChI=1S/C15H19N7O6S/c16-29(27,28)10-3-1-9(2-4-10)19-15-21-13(17-7-5-11(23)24)20-14(22-15)18-8-6-12(25)26/h1-4H,5-8H2,(H,23,24)(H,25,26)(H2,16,27,28)(H3,17,18,19,20,21,22)
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368n/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))
BDBM50349847
PNG
(CHEMBL1813208)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(NCCC(O)=O)nc(NCCC(O)=O)n2)cc1
Show InChI InChI=1S/C15H19N7O6S/c16-29(27,28)10-3-1-9(2-4-10)19-15-21-13(17-7-5-11(23)24)20-14(22-15)18-8-6-12(25)26/h1-4H,5-8H2,(H,23,24)(H,25,26)(H2,16,27,28)(H3,17,18,19,20,21,22)
PDB
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NCI pathway
Reactome pathway
KEGG

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Article
PubMed
673n/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