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10 similar compounds to monomer 10887

Compile data set for download or QSAR
Wt: 361.3
BDBM13057
Wt: 339.3
BDBM50124184
Wt: 339.3
BDBM50128217
Wt: 339.3
BDBM50128218
Wt: 273.2
BDBM50339442
Wt: 421.3
BDBM50339443
Wt: 311.3
BDBM50376372
Wt: 365.3
BDBM50376368
Wt: 379.4
BDBM50376370
Wt: 325.3
BDBM50376374

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 49 hits for monomerid = 13057,50124184,50128217,50128218,50339442,50339443,50376372,50376368,50376370,50376374   
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))
BDBM50339442
PNG
(CHEMBL1688317 | Methyl-6-sulfamoyl-alpha-D-glucopy...)
Show SMILES CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1/C7H15NO8S/c1-14-7-6(11)5(10)4(9)3(16-7)2-15-17(8,12)13/h3-7,9-11H,2H2,1H3,(H2,8,12,13)/t3-,4-,5+,6-,7+/s2
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9n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 catalytic domain by CO2 hydration assay


J Med Chem 54: 1481-9 (2011)


Article DOI: 10.1021/jm101525j
BindingDB Entry DOI: 10.7270/Q25T3KSX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50339442
PNG
(CHEMBL1688317 | Methyl-6-sulfamoyl-alpha-D-glucopy...)
Show SMILES CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1/C7H15NO8S/c1-14-7-6(11)5(10)4(9)3(16-7)2-15-17(8,12)13/h3-7,9-11H,2H2,1H3,(H2,8,12,13)/t3-,4-,5+,6-,7+/s2
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11n/an/an/an/an/an/an/an/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

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: 1419-26 (2013)


Article DOI: 10.1016/j.bmc.2012.10.043
BindingDB Entry DOI: 10.7270/Q2FT8ND6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM13057
PNG
(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/s2
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12n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50128218
PNG
(CHEMBL302593 | Sulfamic acid 5-(2,2-dimethyl-[1,3]...)
Show SMILES CC1(C)OCC(O1)C1OC2OC(C)(C)OC2[C@H]1OS(N)(=O)=O
Show InChI InChI=1S/C12H21NO8S/c1-11(2)16-5-6(18-11)7-8(21-22(13,14)15)9-10(17-7)20-12(3,4)19-9/h6-10H,5H2,1-4H3,(H2,13,14,15)/t6?,7?,8-,9?,10?/m0/s1
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15n/an/an/an/an/an/an/an/a



Universit£ Montpellier II

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase II


J Med Chem 46: 2197-204 (2003)


Article DOI: 10.1021/jm021124k
BindingDB Entry DOI: 10.7270/Q28P617T
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50128217
PNG
(CHEMBL71549 | Sulfamic acid 2,2,7,7-tetramethyl-te...)
Show SMILES CC1(C)OC2O[C@H](COS(N)(=O)=O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
Show InChI InChI=1S/C12H21NO8S/c1-11(2)18-7-6(5-16-22(13,14)15)17-10-9(8(7)19-11)20-12(3,4)21-10/h6-10H,5H2,1-4H3,(H2,13,14,15)/t6-,7+,8+,9-,10?/m1/s1
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29n/an/an/an/an/an/an/an/a



Universit£ Montpellier II

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase II


J Med Chem 46: 2197-204 (2003)


Article DOI: 10.1021/jm021124k
BindingDB Entry DOI: 10.7270/Q28P617T
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50128217
PNG
(CHEMBL71549 | Sulfamic acid 2,2,7,7-tetramethyl-te...)
Show SMILES CC1(C)OC2O[C@H](COS(N)(=O)=O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
Show InChI InChI=1S/C12H21NO8S/c1-11(2)18-7-6(5-16-22(13,14)15)17-10-9(8(7)19-11)20-12(3,4)21-10/h6-10H,5H2,1-4H3,(H2,13,14,15)/t6-,7+,8+,9-,10?/m1/s1
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32n/an/an/an/an/an/an/an/a



Universit£ Montpellier II

Curated by ChEMBL


Assay Description
Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.


J Med Chem 46: 2197-204 (2003)


Article DOI: 10.1021/jm021124k
BindingDB Entry DOI: 10.7270/Q28P617T
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM13057
PNG
(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/s2
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36 -10.0n/an/an/an/an/a7.522



Universite Montpellier II



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...


J Med Chem 49: 7024-31 (2006)


Article DOI: 10.1021/jm060807n
BindingDB Entry DOI: 10.7270/Q24T6GKT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM13057
PNG
(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/s2
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38n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in esterase assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50128218
PNG
(CHEMBL302593 | Sulfamic acid 5-(2,2-dimethyl-[1,3]...)
Show SMILES CC1(C)OCC(O1)C1OC2OC(C)(C)OC2[C@H]1OS(N)(=O)=O
Show InChI InChI=1S/C12H21NO8S/c1-11(2)16-5-6(18-11)7-8(21-22(13,14)15)9-10(17-7)20-12(3,4)19-9/h6-10H,5H2,1-4H3,(H2,13,14,15)/t6?,7?,8-,9?,10?/m0/s1
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39n/an/an/an/an/an/an/an/a



Universit£ Montpellier II

Curated by ChEMBL


Assay Description
Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.


J Med Chem 46: 2197-204 (2003)


Article DOI: 10.1021/jm021124k
BindingDB Entry DOI: 10.7270/Q28P617T
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50339442
PNG
(CHEMBL1688317 | Methyl-6-sulfamoyl-alpha-D-glucopy...)
Show SMILES CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1/C7H15NO8S/c1-14-7-6(11)5(10)4(9)3(16-7)2-15-17(8,12)13/h3-7,9-11H,2H2,1H3,(H2,8,12,13)/t3-,4-,5+,6-,7+/s2
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93n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 catalytic domain by CO2 hydration assay


J Med Chem 54: 1481-9 (2011)


Article DOI: 10.1021/jm101525j
BindingDB Entry DOI: 10.7270/Q25T3KSX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50339442
PNG
(CHEMBL1688317 | Methyl-6-sulfamoyl-alpha-D-glucopy...)
Show SMILES CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1/C7H15NO8S/c1-14-7-6(11)5(10)4(9)3(16-7)2-15-17(8,12)13/h3-7,9-11H,2H2,1H3,(H2,8,12,13)/t3-,4-,5+,6-,7+/s2
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129n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by CO2 hydration assay


J Med Chem 54: 1481-9 (2011)


Article DOI: 10.1021/jm101525j
BindingDB Entry DOI: 10.7270/Q25T3KSX
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50339443
PNG
(6'-Sulfamoyl-alpha,beta-maltose | CHEMBL1688316)
Show SMILES NS(=O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1/C12H23NO13S/c13-27(21,22)23-2-4-5(15)6(16)9(19)12(25-4)26-10-3(1-14)24-11(20)8(18)7(10)17/h3-12,14-20H,1-2H2,(H2,13,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/s2
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138n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 catalytic domain by CO2 hydration assay


J Med Chem 54: 1481-9 (2011)


Article DOI: 10.1021/jm101525j
BindingDB Entry DOI: 10.7270/Q25T3KSX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376374
PNG
(CHEMBL26303)
Show SMILES C[C@@H]1O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
Show InChI InChI=1S/C11H19NO8S/c1-6-17-7-4-15-11(5-16-21(12,13)14)9(8(7)18-6)19-10(2,3)20-11/h6-9H,4-5H2,1-3H3,(H2,12,13,14)/t6-,7-,8-,9+,11+/m1/s1
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200n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by 4-NPA hydrolysis assay


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50128218
PNG
(CHEMBL302593 | Sulfamic acid 5-(2,2-dimethyl-[1,3]...)
Show SMILES CC1(C)OCC(O1)C1OC2OC(C)(C)OC2[C@H]1OS(N)(=O)=O
Show InChI InChI=1S/C12H21NO8S/c1-11(2)16-5-6(18-11)7-8(21-22(13,14)15)9-10(17-7)20-12(3,4)19-9/h6-10H,5H2,1-4H3,(H2,13,14,15)/t6?,7?,8-,9?,10?/m0/s1
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278n/an/an/an/an/an/an/an/a



Universit£ Montpellier II

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase I


J Med Chem 46: 2197-204 (2003)


Article DOI: 10.1021/jm021124k
BindingDB Entry DOI: 10.7270/Q28P617T
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50128217
PNG
(CHEMBL71549 | Sulfamic acid 2,2,7,7-tetramethyl-te...)
Show SMILES CC1(C)OC2O[C@H](COS(N)(=O)=O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
Show InChI InChI=1S/C12H21NO8S/c1-11(2)18-7-6(5-16-22(13,14)15)17-10-9(8(7)19-11)20-12(3,4)21-10/h6-10H,5H2,1-4H3,(H2,13,14,15)/t6-,7+,8+,9-,10?/m1/s1
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315n/an/an/an/an/an/an/an/a



Universit£ Montpellier II

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase I


J Med Chem 46: 2197-204 (2003)


Article DOI: 10.1021/jm021124k
BindingDB Entry DOI: 10.7270/Q28P617T
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376372
PNG
(CHEMBL26590)
Show SMILES CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C10H17NO8S/c1-9(2)18-8-7-6(14-5-15-7)3-16-10(8,19-9)4-17-20(11,12)13/h6-8H,3-5H2,1-2H3,(H2,11,12,13)/t6-,7-,8+,10+/m1/s1
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350n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by 4-NPA hydrolysis assay


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50339443
PNG
(6'-Sulfamoyl-alpha,beta-maltose | CHEMBL1688316)
Show SMILES NS(=O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1/C12H23NO13S/c13-27(21,22)23-2-4-5(15)6(16)9(19)12(25-4)26-10-3(1-14)24-11(20)8(18)7(10)17/h3-12,14-20H,1-2H2,(H2,13,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/s2
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497n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 catalytic domain by CO2 hydration assay


J Med Chem 54: 1481-9 (2011)


Article DOI: 10.1021/jm101525j
BindingDB Entry DOI: 10.7270/Q25T3KSX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50339443
PNG
(6'-Sulfamoyl-alpha,beta-maltose | CHEMBL1688316)
Show SMILES NS(=O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1/C12H23NO13S/c13-27(21,22)23-2-4-5(15)6(16)9(19)12(25-4)26-10-3(1-14)24-11(20)8(18)7(10)17/h3-12,14-20H,1-2H2,(H2,13,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/s2
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513n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by CO2 hydration assay


J Med Chem 54: 1481-9 (2011)


Article DOI: 10.1021/jm101525j
BindingDB Entry DOI: 10.7270/Q25T3KSX
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM13057
PNG
(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/s2
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750n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in esterase assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM13057
PNG
(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/s2
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910n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibitory constant value for Carbonic anhydrase II in human determined in pH-shift assay


J Med Chem 48: 1941-7 (2005)


Article DOI: 10.1021/jm040124c
BindingDB Entry DOI: 10.7270/Q2SQ9152
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50339442
PNG
(CHEMBL1688317 | Methyl-6-sulfamoyl-alpha-D-glucopy...)
Show SMILES CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1/C7H15NO8S/c1-14-7-6(11)5(10)4(9)3(16-7)2-15-17(8,12)13/h3-7,9-11H,2H2,1H3,(H2,8,12,13)/t3-,4-,5+,6-,7+/s2
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1.19E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 by CO2 hydration assay


J Med Chem 54: 1481-9 (2011)


Article DOI: 10.1021/jm101525j
BindingDB Entry DOI: 10.7270/Q25T3KSX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376370
PNG
(CHEMBL410329)
Show SMILES CC1(C)O[C@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C15H25NO8S/c1-13(2)23-12-11-10(21-14(22-11)6-4-3-5-7-14)8-19-15(12,24-13)9-20-25(16,17)18/h10-12H,3-9H2,1-2H3,(H2,16,17,18)/t10-,11-,12+,15+/m1/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by 4-NPA hydrolysis assay


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376368
PNG
(CHEMBL26780)
Show SMILES CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C14H23NO8S/c1-12(2)22-11-10-9(20-13(21-10)5-3-4-6-13)7-18-14(11,23-12)8-19-24(15,16)17/h9-11H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-,11+,14+/m1/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by 4-NPA hydrolysis assay


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50339443
PNG
(6'-Sulfamoyl-alpha,beta-maltose | CHEMBL1688316)
Show SMILES NS(=O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1/C12H23NO13S/c13-27(21,22)23-2-4-5(15)6(16)9(19)12(25-4)26-10-3(1-14)24-11(20)8(18)7(10)17/h3-12,14-20H,1-2H2,(H2,13,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/s2
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8.75E+3n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 by CO2 hydration assay


J Med Chem 54: 1481-9 (2011)


Article DOI: 10.1021/jm101525j
BindingDB Entry DOI: 10.7270/Q25T3KSX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50124184
PNG
(CHEMBL354981 | [(3aS,5S,5aR,8aR,8bS)-2,2,7,7-tetra...)
Show SMILES CC1(C)O[C@@H]2O[C@@H](COS(N)(=O)=O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
Show InChI InChI=1S/C12H21NO8S/c1-11(2)18-7-6(5-16-22(13,14)15)17-10-9(8(7)19-11)20-12(3,4)21-10/h6-10H,5H2,1-4H3,(H2,13,14,15)/t6-,7+,8+,9-,10-/m0/s1
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1.30E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human cloned carbonic anhydrase II (hCA II)


Bioorg Med Chem Lett 13: 841-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00029-5
BindingDB Entry DOI: 10.7270/Q2BK1CW5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50124184
PNG
(CHEMBL354981 | [(3aS,5S,5aR,8aR,8bS)-2,2,7,7-tetra...)
Show SMILES CC1(C)O[C@@H]2O[C@@H](COS(N)(=O)=O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
Show InChI InChI=1S/C12H21NO8S/c1-11(2)18-7-6(5-16-22(13,14)15)17-10-9(8(7)19-11)20-12(3,4)21-10/h6-10H,5H2,1-4H3,(H2,13,14,15)/t6-,7+,8+,9-,10-/m0/s1
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2.70E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against carbonic anhydrase isolated from bovine lung microsome (bCA IV)


Bioorg Med Chem Lett 13: 841-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00029-5
BindingDB Entry DOI: 10.7270/Q2BK1CW5
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50124184
PNG
(CHEMBL354981 | [(3aS,5S,5aR,8aR,8bS)-2,2,7,7-tetra...)
Show SMILES CC1(C)O[C@@H]2O[C@@H](COS(N)(=O)=O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
Show InChI InChI=1S/C12H21NO8S/c1-11(2)18-7-6(5-16-22(13,14)15)17-10-9(8(7)19-11)20-12(3,4)21-10/h6-10H,5H2,1-4H3,(H2,13,14,15)/t6-,7+,8+,9-,10-/m0/s1
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4.00E+5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human cloned carbonic anhydrase I (hCA I)


Bioorg Med Chem Lett 13: 841-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00029-5
BindingDB Entry DOI: 10.7270/Q2BK1CW5
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376368
PNG
(CHEMBL26780)
Show SMILES CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C14H23NO8S/c1-12(2)22-11-10-9(20-13(21-10)5-3-4-6-13)7-18-14(11,23-12)8-19-24(15,16)17/h9-11H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-,11+,14+/m1/s1
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n/an/an/a 400n/an/an/a7.0n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES without Na+ at pH 7.0 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376370
PNG
(CHEMBL410329)
Show SMILES CC1(C)O[C@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C15H25NO8S/c1-13(2)23-12-11-10(21-14(22-11)6-4-3-5-7-14)8-19-15(12,24-13)9-20-25(16,17)18/h10-12H,3-9H2,1-2H3,(H2,16,17,18)/t10-,11-,12+,15+/m1/s1
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n/an/an/a 800n/an/an/a7.0n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES without Na+ at pH 7.0 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376372
PNG
(CHEMBL26590)
Show SMILES CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C10H17NO8S/c1-9(2)18-8-7-6(14-5-15-7)3-16-10(8,19-9)4-17-20(11,12)13/h6-8H,3-5H2,1-2H3,(H2,11,12,13)/t6-,7-,8+,10+/m1/s1
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n/an/an/a 300n/an/an/a7.0n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES without Na+ at pH 7.0 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376374
PNG
(CHEMBL26303)
Show SMILES C[C@@H]1O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
Show InChI InChI=1S/C11H19NO8S/c1-6-17-7-4-15-11(5-16-21(12,13)14)9(8(7)18-6)19-10(2,3)20-11/h6-9H,4-5H2,1-3H3,(H2,12,13,14)/t6-,7-,8-,9+,11+/m1/s1
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n/an/an/a 200n/an/an/a7.0n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES without Na+ at pH 7.0 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376368
PNG
(CHEMBL26780)
Show SMILES CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C14H23NO8S/c1-12(2)22-11-10-9(20-13(21-10)5-3-4-6-13)7-18-14(11,23-12)8-19-24(15,16)17/h9-11H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-,11+,14+/m1/s1
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n/an/an/a 500n/an/an/a7.5n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES without Na+ at pH 7.5 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376374
PNG
(CHEMBL26303)
Show SMILES C[C@@H]1O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
Show InChI InChI=1S/C11H19NO8S/c1-6-17-7-4-15-11(5-16-21(12,13)14)9(8(7)18-6)19-10(2,3)20-11/h6-9H,4-5H2,1-3H3,(H2,12,13,14)/t6-,7-,8-,9+,11+/m1/s1
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n/an/an/a 300n/an/an/a7.0n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES and 200 uM NaCl at pH 7.0 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376372
PNG
(CHEMBL26590)
Show SMILES CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C10H17NO8S/c1-9(2)18-8-7-6(14-5-15-7)3-16-10(8,19-9)4-17-20(11,12)13/h6-8H,3-5H2,1-2H3,(H2,11,12,13)/t6-,7-,8+,10+/m1/s1
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n/an/an/a 700n/an/an/a7.0n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES and 200 uM NaCl at pH 7.0 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376370
PNG
(CHEMBL410329)
Show SMILES CC1(C)O[C@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C15H25NO8S/c1-13(2)23-12-11-10(21-14(22-11)6-4-3-5-7-14)8-19-15(12,24-13)9-20-25(16,17)18/h10-12H,3-9H2,1-2H3,(H2,16,17,18)/t10-,11-,12+,15+/m1/s1
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n/an/an/a 800n/an/an/a7.0n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES and 200 uM NaCl at pH 7.0 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376368
PNG
(CHEMBL26780)
Show SMILES CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C14H23NO8S/c1-12(2)22-11-10-9(20-13(21-10)5-3-4-6-13)7-18-14(11,23-12)8-19-24(15,16)17/h9-11H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-,11+,14+/m1/s1
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n/an/an/a 700n/an/an/a7.0n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES and 200 uM NaCl at pH 7.0 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376374
PNG
(CHEMBL26303)
Show SMILES C[C@@H]1O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
Show InChI InChI=1S/C11H19NO8S/c1-6-17-7-4-15-11(5-16-21(12,13)14)9(8(7)18-6)19-10(2,3)20-11/h6-9H,4-5H2,1-3H3,(H2,12,13,14)/t6-,7-,8-,9+,11+/m1/s1
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n/an/an/a 300n/an/an/a7.0n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES and 100 uM Na2SO4 at pH 7.0 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376372
PNG
(CHEMBL26590)
Show SMILES CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C10H17NO8S/c1-9(2)18-8-7-6(14-5-15-7)3-16-10(8,19-9)4-17-20(11,12)13/h6-8H,3-5H2,1-2H3,(H2,11,12,13)/t6-,7-,8+,10+/m1/s1
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n/an/an/a 400n/an/an/a7.0n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES and 100 uM Na2SO4 at pH 7.0 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376368
PNG
(CHEMBL26780)
Show SMILES CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C14H23NO8S/c1-12(2)22-11-10-9(20-13(21-10)5-3-4-6-13)7-18-14(11,23-12)8-19-24(15,16)17/h9-11H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-,11+,14+/m1/s1
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n/an/an/a 700n/an/an/a7.0n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES and 100 uM Na2SO4 at pH 7.0 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376374
PNG
(CHEMBL26303)
Show SMILES C[C@@H]1O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
Show InChI InChI=1S/C11H19NO8S/c1-6-17-7-4-15-11(5-16-21(12,13)14)9(8(7)18-6)19-10(2,3)20-11/h6-9H,4-5H2,1-3H3,(H2,12,13,14)/t6-,7-,8-,9+,11+/m1/s1
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n/an/an/a 200n/an/an/a7.5n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES without Na+ at pH 7.5 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376372
PNG
(CHEMBL26590)
Show SMILES CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C10H17NO8S/c1-9(2)18-8-7-6(14-5-15-7)3-16-10(8,19-9)4-17-20(11,12)13/h6-8H,3-5H2,1-2H3,(H2,11,12,13)/t6-,7-,8+,10+/m1/s1
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n/an/an/a 300n/an/an/a7.5n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES without Na+ at pH 7.5 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376370
PNG
(CHEMBL410329)
Show SMILES CC1(C)O[C@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C15H25NO8S/c1-13(2)23-12-11-10(21-14(22-11)6-4-3-5-7-14)8-19-15(12,24-13)9-20-25(16,17)18/h10-12H,3-9H2,1-2H3,(H2,16,17,18)/t10-,11-,12+,15+/m1/s1
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n/an/an/a 500n/an/an/a7.5n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES without Na+ at pH 7.5 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376374
PNG
(CHEMBL26303)
Show SMILES C[C@@H]1O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
Show InChI InChI=1S/C11H19NO8S/c1-6-17-7-4-15-11(5-16-21(12,13)14)9(8(7)18-6)19-10(2,3)20-11/h6-9H,4-5H2,1-3H3,(H2,12,13,14)/t6-,7-,8-,9+,11+/m1/s1
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n/an/an/a 300n/an/an/a7.5n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES and 100 uM Na2SO4 at pH 7.5 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376372
PNG
(CHEMBL26590)
Show SMILES CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C10H17NO8S/c1-9(2)18-8-7-6(14-5-15-7)3-16-10(8,19-9)4-17-20(11,12)13/h6-8H,3-5H2,1-2H3,(H2,11,12,13)/t6-,7-,8+,10+/m1/s1
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n/an/an/a 300n/an/an/a7.5n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES and 100 uM Na2SO4 at pH 7.5 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376370
PNG
(CHEMBL410329)
Show SMILES CC1(C)O[C@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C15H25NO8S/c1-13(2)23-12-11-10(21-14(22-11)6-4-3-5-7-14)8-19-15(12,24-13)9-20-25(16,17)18/h10-12H,3-9H2,1-2H3,(H2,16,17,18)/t10-,11-,12+,15+/m1/s1
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n/an/an/a 900n/an/an/a7.5n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES and 100 uM Na2SO4 at pH 7.5 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376368
PNG
(CHEMBL26780)
Show SMILES CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C14H23NO8S/c1-12(2)22-11-10-9(20-13(21-10)5-3-4-6-13)7-18-14(11,23-12)8-19-24(15,16)17/h9-11H,3-8H2,1-2H3,(H2,15,16,17)/t9-,10-,11+,14+/m1/s1
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n/an/an/a 500n/an/an/a7.5n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES and 100 uM Na2SO4 at pH 7.5 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50376370
PNG
(CHEMBL410329)
Show SMILES CC1(C)O[C@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1S/C15H25NO8S/c1-13(2)23-12-11-10(21-14(22-11)6-4-3-5-7-14)8-19-15(12,24-13)9-20-25(16,17)18/h10-12H,3-9H2,1-2H3,(H2,16,17,18)/t10-,11-,12+,15+/m1/s1
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n/an/an/a 800n/an/an/a7.0n/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human carbonic anhydrase 2 in presence of 10 mM PIPES and 100 uM Na2SO4 at pH 7.0 by ThermoFluor method


J Med Chem 51: 2518-21 (2008)


Article DOI: 10.1021/jm7015649
BindingDB Entry DOI: 10.7270/Q22R3SJN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM13057
PNG
(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/s2
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n/an/an/a 10n/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to human CA2 by ThermoFluor assay


J Med Chem 49: 3496-500 (2006)


Article DOI: 10.1021/jm058279n
BindingDB Entry DOI: 10.7270/Q2XP75RG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM13057
PNG
(CHEMBL417656 | Compound 9 | Cyclic Sulfate Analogu...)
Show SMILES CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
Show InChI InChI=1/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/s2
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n/an/a 36n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human carbonic anhydrase (hCA II)


Bioorg Med Chem Lett 13: 863-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00009-x
BindingDB Entry DOI: 10.7270/Q2319WFW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)