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BDBM50167337 3-{4-Chloro-6-[2-(4-sulfamoyl-phenyl)-ethylamino]-[1,3,5]triazin-2-ylamino}-propionic acid::CHEMBL190024

SMILES: NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCCC(O)=O)n2)cc1

InChI Key: InChIKey=ZHCSUKRMPQMZHD-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 = 50167337   
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 9


(Homo sapiens (Human))
BDBM50167337
PNG
(3-{4-Chloro-6-[2-(4-sulfamoyl-phenyl)-ethylamino]-...)
Show SMILES NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCCC(O)=O)n2)cc1
Show InChI InChI=1S/C14H17ClN6O4S/c15-12-19-13(21-14(20-12)18-8-6-11(22)23)17-7-5-9-1-3-10(4-2-9)26(16,24)25/h1-4H,5-8H2,(H,22,23)(H2,16,24,25)(H2,17,18,19,20,21)
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1.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory constant against human Carbonic anhydrase IX


Bioorg Med Chem Lett 15: 3102-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.056
BindingDB Entry DOI: 10.7270/Q2NP256X
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50167337
PNG
(3-{4-Chloro-6-[2-(4-sulfamoyl-phenyl)-ethylamino]-...)
Show SMILES NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCCC(O)=O)n2)cc1
Show InChI InChI=1S/C14H17ClN6O4S/c15-12-19-13(21-14(20-12)18-8-6-11(22)23)17-7-5-9-1-3-10(4-2-9)26(16,24)25/h1-4H,5-8H2,(H,22,23)(H2,16,24,25)(H2,17,18,19,20,21)
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1.70n/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 12


(Homo sapiens (Human))
BDBM50167337
PNG
(3-{4-Chloro-6-[2-(4-sulfamoyl-phenyl)-ethylamino]-...)
Show SMILES NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCCC(O)=O)n2)cc1
Show InChI InChI=1S/C14H17ClN6O4S/c15-12-19-13(21-14(20-12)18-8-6-11(22)23)17-7-5-9-1-3-10(4-2-9)26(16,24)25/h1-4H,5-8H2,(H,22,23)(H2,16,24,25)(H2,17,18,19,20,21)
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3.5n/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))
BDBM50167337
PNG
(3-{4-Chloro-6-[2-(4-sulfamoyl-phenyl)-ethylamino]-...)
Show SMILES NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCCC(O)=O)n2)cc1
Show InChI InChI=1S/C14H17ClN6O4S/c15-12-19-13(21-14(20-12)18-8-6-11(22)23)17-7-5-9-1-3-10(4-2-9)26(16,24)25/h1-4H,5-8H2,(H,22,23)(H2,16,24,25)(H2,17,18,19,20,21)
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17.9n/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 2


(Homo sapiens (Human))
BDBM50167337
PNG
(3-{4-Chloro-6-[2-(4-sulfamoyl-phenyl)-ethylamino]-...)
Show SMILES NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCCC(O)=O)n2)cc1
Show InChI InChI=1S/C14H17ClN6O4S/c15-12-19-13(21-14(20-12)18-8-6-11(22)23)17-7-5-9-1-3-10(4-2-9)26(16,24)25/h1-4H,5-8H2,(H,22,23)(H2,16,24,25)(H2,17,18,19,20,21)
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28n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory constant against human Carbonic anhydrase II


Bioorg Med Chem Lett 15: 3102-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.056
BindingDB Entry DOI: 10.7270/Q2NP256X
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50167337
PNG
(3-{4-Chloro-6-[2-(4-sulfamoyl-phenyl)-ethylamino]-...)
Show SMILES NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCCC(O)=O)n2)cc1
Show InChI InChI=1S/C14H17ClN6O4S/c15-12-19-13(21-14(20-12)18-8-6-11(22)23)17-7-5-9-1-3-10(4-2-9)26(16,24)25/h1-4H,5-8H2,(H,22,23)(H2,16,24,25)(H2,17,18,19,20,21)
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29n/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))
BDBM50167337
PNG
(3-{4-Chloro-6-[2-(4-sulfamoyl-phenyl)-ethylamino]-...)
Show SMILES NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCCC(O)=O)n2)cc1
Show InChI InChI=1S/C14H17ClN6O4S/c15-12-19-13(21-14(20-12)18-8-6-11(22)23)17-7-5-9-1-3-10(4-2-9)26(16,24)25/h1-4H,5-8H2,(H,22,23)(H2,16,24,25)(H2,17,18,19,20,21)
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31n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory constant against human Carbonic anhydrase I


Bioorg Med Chem Lett 15: 3102-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.056
BindingDB Entry DOI: 10.7270/Q2NP256X
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50167337
PNG
(3-{4-Chloro-6-[2-(4-sulfamoyl-phenyl)-ethylamino]-...)
Show SMILES NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCCC(O)=O)n2)cc1
Show InChI InChI=1S/C14H17ClN6O4S/c15-12-19-13(21-14(20-12)18-8-6-11(22)23)17-7-5-9-1-3-10(4-2-9)26(16,24)25/h1-4H,5-8H2,(H,22,23)(H2,16,24,25)(H2,17,18,19,20,21)
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35n/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