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PDB code 4YGK

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 17 hits Enzyme Inhibition Constant Data   
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

  (257/258 > 99%)
(Homo sapiens (Human))
BDBM26983
PNG
(CHEMBL1644028 | SCN(-1) | Thiocyanate | cyanosulfa...)
Show SMILES [N-]=C=S
Show InChI InChI=1S/CNS/c2-1-3/q-1
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1.60E+6 -15.7n/an/an/an/an/a7.520



Universita degli Studi di Firenze



Assay Description
An Applied Photophysics stopped-flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity. Phenol red has been used as indic...


Bioorg Med Chem Lett 19: 1155-8 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.082
BindingDB Entry DOI: 10.7270/Q2KD1W79
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2

  (257/258 > 99%)
(Homo sapiens (Human))
BDBM26983
PNG
(CHEMBL1644028 | SCN(-1) | Thiocyanate | cyanosulfa...)
Show SMILES [N-]=C=S
Show InChI InChI=1S/CNS/c2-1-3/q-1
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1.60E+6n/an/an/an/an/an/an/an/a



Kochi Medical School

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 24: 1127-32 (2014)


BindingDB Entry DOI: 10.7270/Q2FX7DDZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2

  (257/258 > 99%)
(Homo sapiens (Human))
BDBM26983
PNG
(CHEMBL1644028 | SCN(-1) | Thiocyanate | cyanosulfa...)
Show SMILES [N-]=C=S
Show InChI InChI=1S/CNS/c2-1-3/q-1
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1.60E+6n/an/an/an/an/an/an/an/a



Centre Scientifique de Monaco

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA2 by stopped-flow CO2 hydration assay


Bioorg Med Chem Lett 21: 710-4 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2010.11.124
BindingDB Entry DOI: 10.7270/Q26D5T7K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2

  (257/258 > 99%)
(Homo sapiens (Human))
BDBM26983
PNG
(CHEMBL1644028 | SCN(-1) | Thiocyanate | cyanosulfa...)
Show SMILES [N-]=C=S
Show InChI InChI=1S/CNS/c2-1-3/q-1
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1.60E+6n/an/an/an/an/an/a8.3n/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay at pH 8.3


Bioorg Med Chem Lett 21: 3591-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.105
BindingDB Entry DOI: 10.7270/Q2930TGN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2

  (257/258 > 99%)
(Homo sapiens (Human))
BDBM26983
PNG
(CHEMBL1644028 | SCN(-1) | Thiocyanate | cyanosulfa...)
Show SMILES [N-]=C=S
Show InChI InChI=1S/CNS/c2-1-3/q-1
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1.60E+6n/an/an/an/an/an/a7.5n/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 after 15 mins by CO2 hydrase assay at pH 7.5


Bioorg Med Chem 19: 1847-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.015
BindingDB Entry DOI: 10.7270/Q2QN672R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2

  (257/258 > 99%)
(Homo sapiens (Human))
BDBM26983
PNG
(CHEMBL1644028 | SCN(-1) | Thiocyanate | cyanosulfa...)
Show SMILES [N-]=C=S
Show InChI InChI=1S/CNS/c2-1-3/q-1
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1.60E+6n/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 expressed in Escherichia coli


Bioorg Med Chem Lett 14: 5435-9 (2004)

Checked by Author
Article DOI: 10.1016/j.bmcl.2004.07.086
BindingDB Entry DOI: 10.7270/Q2SN09QF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2

  (257/258 > 99%)
(Homo sapiens (Human))
BDBM26983
PNG
(CHEMBL1644028 | SCN(-1) | Thiocyanate | cyanosulfa...)
Show SMILES [N-]=C=S
Show InChI InChI=1S/CNS/c2-1-3/q-1
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1.60E+6n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition constant of anion against human carbonic anhydrase isozyme hCA II


Bioorg Med Chem Lett 14: 5769-73 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.063
BindingDB Entry DOI: 10.7270/Q24X58JJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2

  (257/258 > 99%)
(Homo sapiens (Human))
BDBM26983
PNG
(CHEMBL1644028 | SCN(-1) | Thiocyanate | cyanosulfa...)
Show SMILES [N-]=C=S
Show InChI InChI=1S/CNS/c2-1-3/q-1
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1.60E+6n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory constant against carbonic anhydrase II


Bioorg Med Chem Lett 14: 4563-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.073
BindingDB Entry DOI: 10.7270/Q2H995ZD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2

  (257/258 > 99%)
(Homo sapiens (Human))
BDBM26983
PNG
(CHEMBL1644028 | SCN(-1) | Thiocyanate | cyanosulfa...)
Show SMILES [N-]=C=S
Show InChI InChI=1S/CNS/c2-1-3/q-1
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1.60E+6n/an/an/an/an/an/an/an/a



Ondokuz Mayis University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by Lineweaver-Burk curves


Bioorg Med Chem 19: 744-8 (2011)


Article DOI: 10.1016/j.bmc.2010.12.033
BindingDB Entry DOI: 10.7270/Q2ST7QT4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2

  (257/258 > 99%)
(Homo sapiens (Human))
BDBM26983
PNG
(CHEMBL1644028 | SCN(-1) | Thiocyanate | cyanosulfa...)
Show SMILES [N-]=C=S
Show InChI InChI=1S/CNS/c2-1-3/q-1
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1.60E+6n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 7142-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.065
BindingDB Entry DOI: 10.7270/Q2930VB8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2

  (257/258 > 99%)
(Homo sapiens (Human))
BDBM26983
PNG
(CHEMBL1644028 | SCN(-1) | Thiocyanate | cyanosulfa...)
Show SMILES [N-]=C=S
Show InChI InChI=1S/CNS/c2-1-3/q-1
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1.60E+6n/an/an/an/an/an/an/an/a



Istituto di Biostrutture e Bioimmagini

Curated by ChEMBL


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


Bioorg Med Chem Lett 23: 1626-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.087
BindingDB Entry DOI: 10.7270/Q23X8806
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2

  (257/258 > 99%)
(Homo sapiens (Human))
BDBM26983
PNG
(CHEMBL1644028 | SCN(-1) | Thiocyanate | cyanosulfa...)
Show SMILES [N-]=C=S
Show InChI InChI=1S/CNS/c2-1-3/q-1
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1.60E+6n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem Lett 23: 1636-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.084
BindingDB Entry DOI: 10.7270/Q2VD70TX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2

  (257/258 > 99%)
(Homo sapiens (Human))
BDBM26983
PNG
(CHEMBL1644028 | SCN(-1) | Thiocyanate | cyanosulfa...)
Show SMILES [N-]=C=S
Show InChI InChI=1S/CNS/c2-1-3/q-1
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1.60E+6n/an/an/an/an/an/an/an/a



Istituto di Biochimica delle Proteine (IBP)

Curated by ChEMBL


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


Bioorg Med Chem 21: 1465-9 (2013)


Article DOI: 10.1016/j.bmc.2012.09.047
BindingDB Entry DOI: 10.7270/Q20R9QQQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2

  (257/258 > 99%)
(Homo sapiens (Human))
BDBM26983
PNG
(CHEMBL1644028 | SCN(-1) | Thiocyanate | cyanosulfa...)
Show SMILES [N-]=C=S
Show InChI InChI=1S/CNS/c2-1-3/q-1
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1.60E+6n/an/an/an/an/an/an/an/a



Kochi Medical School

Curated by ChEMBL


Assay Description
Inhibition of human recombinant wild type CA2 by stopped-flow CO2 hydration method


Bioorg Med Chem Lett 23: 256-60 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.103
BindingDB Entry DOI: 10.7270/Q2ZC846G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2

  (257/258 > 99%)
(Homo sapiens (Human))
BDBM26983
PNG
(CHEMBL1644028 | SCN(-1) | Thiocyanate | cyanosulfa...)
Show SMILES [N-]=C=S
Show InChI InChI=1S/CNS/c2-1-3/q-1
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1.60E+6n/an/an/an/an/an/an/an/a



Istituto di Bioscienze e Biorisorse, CNR

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration incubated for 15 mins prior to testing by stopped flow C...


Bioorg Med Chem 25: 2010-2015 (2017)


Article DOI: 10.1016/j.bmc.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JD5012
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2

  (257/258 > 99%)
(Homo sapiens (Human))
BDBM26983
PNG
(CHEMBL1644028 | SCN(-1) | Thiocyanate | cyanosulfa...)
Show SMILES [N-]=C=S
Show InChI InChI=1S/CNS/c2-1-3/q-1
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1.60E+6n/an/an/an/an/an/an/an/a



CNR

Curated by ChEMBL


Assay Description
Inhibition of human CA2 incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 25: 4800-4804 (2017)


Article DOI: 10.1016/j.bmc.2017.07.033
BindingDB Entry DOI: 10.7270/Q2028V0P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2

  (257/258 > 99%)
(Homo sapiens (Human))
BDBM62293
PNG
(SCN- | thiocyanate ion)
Show SMILES [S-]C#N
Show InChI InChI=1S/CHNS/c2-1-3/h3H/p-1
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1.60E+6 -15.7n/an/an/an/an/a7.520



Universit£ degli Studi di Firenze



Assay Description
Inhibition of Helicobacter pylori alpha carbonic anhydrase preincubated for 15 mins by stopped-flow CO2 hydrase assay


Bioorg Med Chem 24: 3413-7 (2016)


Article DOI: 10.1016/j.bmc.2016.05.029
BindingDB Entry DOI: 10.7270/Q2W9583B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output