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BDBM50079068 3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-propionamide::CHEMBL13646

SMILES: NCCC(=O)Nc1nnc(s1)S(N)(=O)=O

InChI Key: InChIKey=HBVCBMSBBJBRRW-UHFFFAOYSA-N

Data: 23 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 23 hits for monomerid = 50079068   
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))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem 21: 1534-8 (2013)


Article DOI: 10.1016/j.bmc.2012.07.024
BindingDB Entry DOI: 10.7270/Q2VQ3463
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against Human carbonic anhydrase II


J Med Chem 45: 1466-76 (2002)


BindingDB Entry DOI: 10.7270/Q2N29XN9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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3n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human cloned Carbonic anhydrase II (hCA II,cytosolic form).


J Med Chem 42: 2641-50 (1999)


Article DOI: 10.1021/jm9900523
BindingDB Entry DOI: 10.7270/Q2J67HMK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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3n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibition of cloned isozyme, human carbonic anhydrase II


Bioorg Med Chem Lett 11: 575-82 (2001)


BindingDB Entry DOI: 10.7270/Q2KW5GJQ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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3n/an/an/an/an/an/an/an/a



Università degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II (CA2)


J Med Chem 43: 292-300 (2000)


BindingDB Entry DOI: 10.7270/Q22806T7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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3n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase II (CA2)


J Med Chem 42: 3690-700 (1999)


Article DOI: 10.1021/jm9901879
BindingDB Entry DOI: 10.7270/Q26Q1XXC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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3n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase II (hCA II)


Bioorg Med Chem Lett 10: 1117-20 (2000)


BindingDB Entry DOI: 10.7270/Q2WW7J6M
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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6n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem 21: 1534-8 (2013)


Article DOI: 10.1016/j.bmc.2012.07.024
BindingDB Entry DOI: 10.7270/Q2VQ3463
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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125n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibition of cloned isozyme, human carbonic anhydrase IV


Bioorg Med Chem Lett 11: 575-82 (2001)


BindingDB Entry DOI: 10.7270/Q2KW5GJQ
More data for this
Ligand-Target Pair
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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125n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes


Bioorg Med Chem Lett 10: 1117-20 (2000)


BindingDB Entry DOI: 10.7270/Q2WW7J6M
More data for this
Ligand-Target Pair
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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125n/an/an/an/an/an/an/an/a



Università degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes


J Med Chem 43: 292-300 (2000)


BindingDB Entry DOI: 10.7270/Q22806T7
More data for this
Ligand-Target Pair
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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125n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).


J Med Chem 42: 2641-50 (1999)


Article DOI: 10.1021/jm9900523
BindingDB Entry DOI: 10.7270/Q2J67HMK
More data for this
Ligand-Target Pair
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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125n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine carbonic anhydrase IV


J Med Chem 45: 1466-76 (2002)


BindingDB Entry DOI: 10.7270/Q2N29XN9
More data for this
Ligand-Target Pair
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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125n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes


J Med Chem 42: 3690-700 (1999)


Article DOI: 10.1021/jm9901879
BindingDB Entry DOI: 10.7270/Q26Q1XXC
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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455n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase I (CA1)


J Med Chem 42: 3690-700 (1999)


Article DOI: 10.1021/jm9901879
BindingDB Entry DOI: 10.7270/Q26Q1XXC
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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455n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase I (CAI)


Bioorg Med Chem Lett 10: 1117-20 (2000)


BindingDB Entry DOI: 10.7270/Q2WW7J6M
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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455n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibition of human cloned Carbonic anhydrase I (hCA I,cytosolic form)


J Med Chem 42: 2641-50 (1999)


Article DOI: 10.1021/jm9900523
BindingDB Entry DOI: 10.7270/Q2J67HMK
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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455n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against Human carbonic anhydrase I


J Med Chem 45: 1466-76 (2002)


BindingDB Entry DOI: 10.7270/Q2N29XN9
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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455n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibition of cloned isozyme, human carbonic anhydrase I


Bioorg Med Chem Lett 11: 575-82 (2001)


BindingDB Entry DOI: 10.7270/Q2KW5GJQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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455n/an/an/an/an/an/an/an/a



Università degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase I (CA1)


J Med Chem 43: 292-300 (2000)


BindingDB Entry DOI: 10.7270/Q22806T7
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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3.33E+8n/an/an/an/an/an/an/an/a



A.P.S. University

Curated by ChEMBL


Assay Description
Inhibition of human CA2


Bioorg Med Chem Lett 16: 2044-51 (2006)


Article DOI: 10.1016/j.bmcl.2005.08.071
BindingDB Entry DOI: 10.7270/Q20Z761V
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase


(Bos taurus (bovine))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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1.25E+11n/an/an/an/an/an/an/an/a



A.P.S. University

Curated by ChEMBL


Assay Description
Inhibition of bovine CA4


Bioorg Med Chem Lett 16: 2044-51 (2006)


Article DOI: 10.1016/j.bmcl.2005.08.071
BindingDB Entry DOI: 10.7270/Q20Z761V
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50079068
PNG
(3-amino-N-(5-sulfamoyl-[1,3,4]thiadiazol-2-yl)-pro...)
Show SMILES NCCC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C5H9N5O3S2/c6-2-1-3(11)8-4-9-10-5(14-4)15(7,12)13/h1-2,6H2,(H2,7,12,13)(H,8,9,11)
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MMDB

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PubMed
4.55E+11n/an/an/an/an/an/an/an/a



A.P.S. University

Curated by ChEMBL


Assay Description
Inhibition of human CA1


Bioorg Med Chem Lett 16: 2044-51 (2006)


Article DOI: 10.1016/j.bmcl.2005.08.071
BindingDB Entry DOI: 10.7270/Q20Z761V
More data for this
Ligand-Target Pair