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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 2' and Ligand = 'BDBM50079043'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50079043
PNG
(4-Amino-5,6-dichloro-benzene-1,3-disulfonic acid d...)
Show SMILES Nc1c(Cl)c(Cl)c(cc1S(N)(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C6H7Cl2N3O4S2/c7-4-2(16(10,12)13)1-3(17(11,14)15)6(9)5(4)8/h1H,9H2,(H2,10,12,13)(H2,11,14,15)
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Article
PubMed
0.0360n/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 2


(Homo sapiens (Human))
BDBM50079043
PNG
(4-Amino-5,6-dichloro-benzene-1,3-disulfonic acid d...)
Show SMILES Nc1c(Cl)c(Cl)c(cc1S(N)(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C6H7Cl2N3O4S2/c7-4-2(16(10,12)13)1-3(17(11,14)15)6(9)5(4)8/h1H,9H2,(H2,10,12,13)(H2,11,14,15)
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28n/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 2


(Homo sapiens (Human))
BDBM50079043
PNG
(4-Amino-5,6-dichloro-benzene-1,3-disulfonic acid d...)
Show SMILES Nc1c(Cl)c(Cl)c(cc1S(N)(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C6H7Cl2N3O4S2/c7-4-2(16(10,12)13)1-3(17(11,14)15)6(9)5(4)8/h1H,9H2,(H2,10,12,13)(H2,11,14,15)
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28n/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))
BDBM50079043
PNG
(4-Amino-5,6-dichloro-benzene-1,3-disulfonic acid d...)
Show SMILES Nc1c(Cl)c(Cl)c(cc1S(N)(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C6H7Cl2N3O4S2/c7-4-2(16(10,12)13)1-3(17(11,14)15)6(9)5(4)8/h1H,9H2,(H2,10,12,13)(H2,11,14,15)
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28n/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))
BDBM50079043
PNG
(4-Amino-5,6-dichloro-benzene-1,3-disulfonic acid d...)
Show SMILES Nc1c(Cl)c(Cl)c(cc1S(N)(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C6H7Cl2N3O4S2/c7-4-2(16(10,12)13)1-3(17(11,14)15)6(9)5(4)8/h1H,9H2,(H2,10,12,13)(H2,11,14,15)
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28n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase II


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))
BDBM50079043
PNG
(4-Amino-5,6-dichloro-benzene-1,3-disulfonic acid d...)
Show SMILES Nc1c(Cl)c(Cl)c(cc1S(N)(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C6H7Cl2N3O4S2/c7-4-2(16(10,12)13)1-3(17(11,14)15)6(9)5(4)8/h1H,9H2,(H2,10,12,13)(H2,11,14,15)
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PubMed
28n/an/an/an/an/an/an/an/a



A.P.S. University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase II (CAII)


Bioorg Med Chem Lett 13: 447-53 (2003)


BindingDB Entry DOI: 10.7270/Q2668GC9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50079043
PNG
(4-Amino-5,6-dichloro-benzene-1,3-disulfonic acid d...)
Show SMILES Nc1c(Cl)c(Cl)c(cc1S(N)(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C6H7Cl2N3O4S2/c7-4-2(16(10,12)13)1-3(17(11,14)15)6(9)5(4)8/h1H,9H2,(H2,10,12,13)(H2,11,14,15)
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PubMed
28n/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))
BDBM50079043
PNG
(4-Amino-5,6-dichloro-benzene-1,3-disulfonic acid d...)
Show SMILES Nc1c(Cl)c(Cl)c(cc1S(N)(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C6H7Cl2N3O4S2/c7-4-2(16(10,12)13)1-3(17(11,14)15)6(9)5(4)8/h1H,9H2,(H2,10,12,13)(H2,11,14,15)
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28n/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))
BDBM50079043
PNG
(4-Amino-5,6-dichloro-benzene-1,3-disulfonic acid d...)
Show SMILES Nc1c(Cl)c(Cl)c(cc1S(N)(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C6H7Cl2N3O4S2/c7-4-2(16(10,12)13)1-3(17(11,14)15)6(9)5(4)8/h1H,9H2,(H2,10,12,13)(H2,11,14,15)
PDB
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Article
PubMed
63n/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))
BDBM50079043
PNG
(4-Amino-5,6-dichloro-benzene-1,3-disulfonic acid d...)
Show SMILES Nc1c(Cl)c(Cl)c(cc1S(N)(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C6H7Cl2N3O4S2/c7-4-2(16(10,12)13)1-3(17(11,14)15)6(9)5(4)8/h1H,9H2,(H2,10,12,13)(H2,11,14,15)
PDB
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CHEMBL
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Article
PubMed
3.57E+7n/an/an/an/an/an/an/an/a



GITAM University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2


Bioorg Med Chem Lett 20: 3089-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.104
BindingDB Entry DOI: 10.7270/Q28C9XGR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)