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Compile Data Set for Download or QSAR

Found 1608 hits with Last Name = 'casini' and Initial = 'a'   
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))
BDBM50144828
PNG
(5-(2,3,5,6-Tetrafluoro-benzenesulfonylamino)-[1,3,...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2c(F)c(F)cc(F)c2F)s1
Show InChI InChI=1S/C8H4F4N4O4S3/c9-2-1-3(10)5(12)6(4(2)11)23(19,20)16-7-14-15-8(21-7)22(13,17)18/h1H,(H,14,16)(H2,13,17,18)
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0.700n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human carbonic anhydrase II (hCAII)


J Med Chem 47: 2796-804 (2004)


Article DOI: 10.1021/jm031116j
BindingDB Entry DOI: 10.7270/Q26974BC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM33280
PNG
(CHEMBL153094 | aliphatic sulfamate, 2)
Show SMILES CCCCCCCCCCOS(N)(=O)=O
Show InChI InChI=1S/C10H23NO3S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-10H2,1H3,(H2,11,12,13)
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0.700n/an/an/an/an/an/an/an/a



Université Montpellier II

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II.


J Med Chem 46: 5471-7 (2003)


Article DOI: 10.1021/jm030911u
BindingDB Entry DOI: 10.7270/Q2KP81KV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50094834
PNG
(CHEMBL148167 | {3-(1H-Imidazol-4-yl)-2-[3-(4-sulfa...)
Show SMILES NS(=O)(=O)c1ccc(NC(=S)NC(Cc2cnc[nH]2)C(=O)NCC(O)=O)cc1
Show InChI InChI=1S/C15H18N6O5S2/c16-28(25,26)11-3-1-9(2-4-11)20-15(27)21-12(5-10-6-17-8-19-10)14(24)18-7-13(22)23/h1-4,6,8,12H,5,7H2,(H,17,19)(H,18,24)(H,22,23)(H2,16,25,26)(H2,20,21,27)
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1n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase II


J Med Chem 43: 4884-92 (2000)


BindingDB Entry DOI: 10.7270/Q22B8ZQQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50098102
PNG
(CHEMBL23350 | Sulfamic acid 4-chloro-phenyl ester)
Show SMILES NS(=O)(=O)Oc1ccc(Cl)cc1
Show InChI InChI=1S/C6H6ClNO3S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,(H2,8,9,10)
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1.10n/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))
BDBM50136078
PNG
(CHEMBL436261 | Sulfamic acid phenethyl ester)
Show SMILES NS(=O)(=O)OCCc1ccccc1
Show InChI InChI=1S/C8H11NO3S/c9-13(10,11)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,11)
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1.10n/an/an/an/an/an/an/an/a



Université Montpellier II

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II.


J Med Chem 46: 5471-7 (2003)


Article DOI: 10.1021/jm030911u
BindingDB Entry DOI: 10.7270/Q2KP81KV
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50135615
PNG
(4-(5-Sulfamoyl-[1,3,4]thiadiazol-2-ylsulfamoyl)-be...)
Show SMILES CN(C)CCOCCOC(=O)c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C15H21N5O7S3/c1-20(2)7-8-26-9-10-27-13(21)11-3-5-12(6-4-11)30(24,25)19-14-17-18-15(28-14)29(16,22)23/h3-6H,7-10H2,1-2H3,(H,17,19)(H2,16,22,23)
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1.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 13: 2867-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BR8SQ8
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIII


(Mus musculus (mouse))
BDBM10872
PNG
(4-amino-N-[2-(4-sulfamoylphenyl)ethyl]benzene-1-su...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C14H17N3O4S2/c15-12-3-7-14(8-4-12)23(20,21)17-10-9-11-1-5-13(6-2-11)22(16,18)19/h1-8,17H,9-10,15H2,(H2,16,18,19)
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1.30n/an/an/an/an/an/an/an/a



University of Tampere

Curated by ChEMBL


Assay Description
Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method


Bioorg Med Chem Lett 14: 3757-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.106
BindingDB Entry DOI: 10.7270/Q24Q7VJ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50098106
PNG
(CHEMBL24259 | PHENYLSULFAMATE | Sulfamic acid phen...)
Show SMILES NS(=O)(=O)Oc1ccccc1
Show InChI InChI=1S/C6H7NO3S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
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1.30n/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))
BDBM50146749
PNG
(2,3,5,6-Tetrafluoro-N-[3-methyl-5-sulfamoyl-3H-[1,...)
Show SMILES Cn1nc(s\c1=N\C(=O)c1c(F)c(F)cc(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C10H6F4N4O3S2/c1-18-9(22-10(17-18)23(15,20)21)16-8(19)5-6(13)3(11)2-4(12)7(5)14/h2H,1H3,(H2,15,20,21)/b16-9+
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1.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human carbonic anhydrase II (hCAII)


J Med Chem 47: 2796-804 (2004)


Article DOI: 10.1021/jm031116j
BindingDB Entry DOI: 10.7270/Q26974BC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11636
PNG
(CHEMBL309431 | N-[2-(diethylamino)ethyl]-4-[(5-sul...)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C15H22N6O5S3/c1-3-21(4-2)10-9-17-13(22)11-5-7-12(8-6-11)29(25,26)20-14-18-19-15(27-14)28(16,23)24/h5-8H,3-4,9-10H2,1-2H3,(H,17,22)(H,18,20)(H2,16,23,24)
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1.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 13: 2867-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BR8SQ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50135629
PNG
(4-(5-Sulfamoyl-[1,3,4]thiadiazol-2-ylsulfamoyl)-be...)
Show SMILES CC(CN(C)C)OC(=O)c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C14H19N5O6S3/c1-9(8-19(2)3)25-12(20)10-4-6-11(7-5-10)28(23,24)18-13-16-17-14(26-13)27(15,21)22/h4-7,9H,8H2,1-3H3,(H,16,18)(H2,15,21,22)
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1.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 13: 2867-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BR8SQ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11636
PNG
(CHEMBL309431 | N-[2-(diethylamino)ethyl]-4-[(5-sul...)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C15H22N6O5S3/c1-3-21(4-2)10-9-17-13(22)11-5-7-12(8-6-11)29(25,26)20-14-18-19-15(27-14)28(16,23)24/h5-8H,3-4,9-10H2,1-2H3,(H,17,22)(H,18,20)(H2,16,23,24)
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1.40n/an/an/an/an/an/an/an/a



Bruker-AXS s.r.l.

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human carbonic anhydrase II


Bioorg Med Chem Lett 14: 2357-61 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.096
BindingDB Entry DOI: 10.7270/Q2639P6W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50098105
PNG
(CHEMBL23258 | Sulfamic acid 4-nitro-phenyl ester)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C6H6N2O5S/c7-14(11,12)13-6-3-1-5(2-4-6)8(9)10/h1-4H,(H2,7,11,12)
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1.5n/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))
BDBM50098108
PNG
(CHEMBL283121 | Sulfamic acid 4-bromo-phenyl ester)
Show SMILES NS(=O)(=O)Oc1ccc(Br)cc1
Show InChI InChI=1S/C6H6BrNO3S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,(H2,8,9,10)
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1.5n/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))
BDBM50144813
PNG
(2,3,5,6-Tetrafluoro-N-(2-fluoro-4-sulfamoyl-phenyl...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)c(F)c1
Show InChI InChI=1S/C13H7F5N2O3S/c14-6-3-5(24(19,22)23)1-2-9(6)20-13(21)10-11(17)7(15)4-8(16)12(10)18/h1-4H,(H,20,21)(H2,19,22,23)
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1.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human carbonic anhydrase II (hCAII)


J Med Chem 47: 2796-804 (2004)


Article DOI: 10.1021/jm031116j
BindingDB Entry DOI: 10.7270/Q26974BC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50135609
PNG
(4-(5-Sulfamoyl-[1,3,4]thiadiazol-2-ylsulfamoyl)-be...)
Show SMILES CN(C)CCOC(=O)c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C13H17N5O6S3/c1-18(2)7-8-24-11(19)9-3-5-10(6-4-9)27(22,23)17-12-15-16-13(25-12)26(14,20)21/h3-6H,7-8H2,1-2H3,(H,15,17)(H2,14,20,21)
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1.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 13: 2867-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BR8SQ8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50171020
PNG
(CHEMBL181082 | N-{2-[4-(aminosulfonyl)phenyl]ethyl...)
Show SMILES NC(CS)C(=O)NC(=S)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C12H18N4O3S3/c13-10(7-20)11(17)16-12(21)15-6-5-8-1-3-9(4-2-8)22(14,18)19/h1-4,10,20H,5-7,13H2,(H2,14,18,19)(H2,15,16,17,21)
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1.5n/an/an/an/an/an/an/an/a



Universita degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against catalytic domain of human carbonic anhydrase XII


Bioorg Med Chem Lett 15: 3821-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.054
BindingDB Entry DOI: 10.7270/Q2H132SW
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50094392
PNG
(2,3,4,5,6-Pentafluoro-N-(3-methyl-5-sulfamoyl-3H-[...)
Show SMILES Cn1nc(s\c1=N\C(=O)c1c(F)c(F)c(F)c(F)c1F)S(N)(=O)=O
Show InChI InChI=1S/C10H5F5N4O3S2/c1-19-9(23-10(18-19)24(16,21)22)17-8(20)2-3(11)5(13)7(15)6(14)4(2)12/h1H3,(H2,16,21,22)/b17-9+
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1.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition against human carbonic anhydrase II


Bioorg Med Chem Lett 14: 217-23 (2003)


BindingDB Entry DOI: 10.7270/Q2154HMF
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50135617
PNG
(3-(5-Sulfamoyl-[1,3,4]thiadiazol-2-ylsulfamoyl)-be...)
Show SMILES CN(C)CCOCCOC(=O)c1cccc(c1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C15H21N5O7S3/c1-20(2)6-7-26-8-9-27-13(21)11-4-3-5-12(10-11)30(24,25)19-14-17-18-15(28-14)29(16,22)23/h3-5,10H,6-9H2,1-2H3,(H,17,19)(H2,16,22,23)
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1.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 13: 2867-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BR8SQ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50128215
PNG
(CHEMBL71872 | Sulfamic acid 4-methoxy-phenyl ester)
Show SMILES COc1ccc(OS(N)(=O)=O)cc1
Show InChI InChI=1S/C7H9NO4S/c1-11-6-2-4-7(5-3-6)12-13(8,9)10/h2-5H,1H3,(H2,8,9,10)
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1.60n/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))
BDBM50135623
PNG
(4-[3-Methyl-5-sulfamoyl-3H-[1,3,4]thiadiazol-(2E)-...)
Show SMILES CN(C)CCOCCOC(=O)c1ccc(cc1)S(=O)(=O)\N=c1\sc(nn1C)S(N)(=O)=O
Show InChI InChI=1S/C16H23N5O7S3/c1-20(2)8-9-27-10-11-28-14(22)12-4-6-13(7-5-12)31(25,26)19-15-21(3)18-16(29-15)30(17,23)24/h4-7H,8-11H2,1-3H3,(H2,17,23,24)/b19-15+
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1.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 13: 2867-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BR8SQ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50171013
PNG
(CHEMBL538564 | N-{2-[4-(aminosulfonyl)phenyl]ethyl...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=S)NNCCN2CCOCC2)cc1
Show InChI InChI=1S/C15H25N5O3S2/c16-25(21,22)14-3-1-13(2-4-14)5-6-17-15(24)19-18-7-8-20-9-11-23-12-10-20/h1-4,18H,5-12H2,(H2,16,21,22)(H2,17,19,24)
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1.70n/an/an/an/an/an/an/an/a



Universita degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against catalytic domain of human carbonic anhydrase XII


Bioorg Med Chem Lett 15: 3821-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.054
BindingDB Entry DOI: 10.7270/Q2H132SW
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50135606
PNG
(CHEMBL99337 | N-(2-Diethylamino-ethyl)-4-[3-methyl...)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cc1)S(=O)(=O)\N=c1\sc(nn1C)S(N)(=O)=O
Show InChI InChI=1S/C16H24N6O5S3/c1-4-22(5-2)11-10-18-14(23)12-6-8-13(9-7-12)30(26,27)20-15-21(3)19-16(28-15)29(17,24)25/h6-9H,4-5,10-11H2,1-3H3,(H,18,23)(H2,17,24,25)/b20-15+
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1.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 13: 2867-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BR8SQ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50135610
PNG
(CHEMBL100329 | N-(2-Diethylamino-ethyl)-3-(5-sulfa...)
Show SMILES CCN(CC)CCNC(=O)c1cccc(c1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C15H22N6O5S3/c1-3-21(4-2)9-8-17-13(22)11-6-5-7-12(10-11)29(25,26)20-14-18-19-15(27-14)28(16,23)24/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,22)(H,18,20)(H2,16,23,24)
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1.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 13: 2867-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BR8SQ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50135603
PNG
(4-[3-Methyl-5-sulfamoyl-3H-[1,3,4]thiadiazol-(2E)-...)
Show SMILES CC(CN(C)C)OC(=O)c1ccc(cc1)S(=O)(=O)\N=c1\sc(nn1C)S(N)(=O)=O
Show InChI InChI=1S/C15H21N5O6S3/c1-10(9-19(2)3)26-13(21)11-5-7-12(8-6-11)29(24,25)18-14-20(4)17-15(27-14)28(16,22)23/h5-8,10H,9H2,1-4H3,(H2,16,22,23)/b18-14+
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1.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 13: 2867-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BR8SQ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50171011
PNG
(CHEMBL180177 | Thioureido sulfonamide)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=S)NNCCN2CCNCC2)cc1
Show InChI InChI=1S/C15H26N6O2S2/c16-25(22,23)14-3-1-13(2-4-14)5-6-18-15(24)20-19-9-12-21-10-7-17-8-11-21/h1-4,17,19H,5-12H2,(H2,16,22,23)(H2,18,20,24)
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1.80n/an/an/an/an/an/an/an/a



Universita degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against catalytic domain of human carbonic anhydrase XII


Bioorg Med Chem Lett 15: 3821-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.054
BindingDB Entry DOI: 10.7270/Q2H132SW
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50098101
PNG
(CHEMBL24210 | Sulfamic acid p-tolyl ester)
Show SMILES Cc1ccc(OS(N)(=O)=O)cc1
Show InChI InChI=1S/C7H9NO3S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H2,8,9,10)
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1.90n/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 XIII


(Mus musculus (mouse))
BDBM10871
PNG
(4-amino-N-[(4-sulfamoylphenyl)methyl]benzene-1-sul...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C13H15N3O4S2/c14-11-3-7-13(8-4-11)22(19,20)16-9-10-1-5-12(6-2-10)21(15,17)18/h1-8,16H,9,14H2,(H2,15,17,18)
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1.90n/an/an/an/an/an/an/an/a



University of Tampere

Curated by ChEMBL


Assay Description
Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method


Bioorg Med Chem Lett 14: 3757-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.106
BindingDB Entry DOI: 10.7270/Q24Q7VJ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50135619
PNG
(CHEMBL317383 | N-(2-Diethylamino-ethyl)-3-[3-methy...)
Show SMILES CCN(CC)CCNC(=O)c1cccc(c1)S(=O)(=O)\N=c1\sc(nn1C)S(N)(=O)=O
Show InChI InChI=1S/C16H24N6O5S3/c1-4-22(5-2)10-9-18-14(23)12-7-6-8-13(11-12)30(26,27)20-15-21(3)19-16(28-15)29(17,24)25/h6-8,11H,4-5,9-10H2,1-3H3,(H,18,23)(H2,17,24,25)/b20-15+
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1.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 13: 2867-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BR8SQ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50171014
PNG
(CHEMBL179355 | N-{2-[4-(aminosulfonyl)phenyl]ethyl...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=S)NNc2ccccc2F)cc1
Show InChI InChI=1S/C15H17FN4O2S2/c16-13-3-1-2-4-14(13)19-20-15(23)18-10-9-11-5-7-12(8-6-11)24(17,21)22/h1-8,19H,9-10H2,(H2,17,21,22)(H2,18,20,23)
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1.90n/an/an/an/an/an/an/an/a



Universita degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against catalytic domain of human carbonic anhydrase XII


Bioorg Med Chem Lett 15: 3821-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.054
BindingDB Entry DOI: 10.7270/Q2H132SW
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50135613
PNG
(3-[3-Methyl-5-sulfamoyl-3H-[1,3,4]thiadiazol-(2E)-...)
Show SMILES CN(C)CCOCCOC(=O)c1cccc(c1)S(=O)(=O)\N=c1\sc(nn1C)S(N)(=O)=O
Show InChI InChI=1S/C16H23N5O7S3/c1-20(2)7-8-27-9-10-28-14(22)12-5-4-6-13(11-12)31(25,26)19-15-21(3)18-16(29-15)30(17,23)24/h4-6,11H,7-10H2,1-3H3,(H2,17,23,24)/b19-15+
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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 13: 2867-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BR8SQ8
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIII


(Mus musculus (mouse))
BDBM10870
PNG
(2-N-(4-aminobenzene)-1,3,4-thiadiazole-2,5-disulfo...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15)
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2n/an/an/an/an/an/an/an/a



University of Tampere

Curated by ChEMBL


Assay Description
Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method


Bioorg Med Chem Lett 14: 3757-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.106
BindingDB Entry DOI: 10.7270/Q24Q7VJ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50135620
PNG
(3-(5-Sulfamoyl-[1,3,4]thiadiazol-2-ylsulfamoyl)-be...)
Show SMILES CC(CN(C)C)OC(=O)c1cccc(c1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C14H19N5O6S3/c1-9(8-19(2)3)25-12(20)10-5-4-6-11(7-10)28(23,24)18-13-16-17-14(26-13)27(15,21)22/h4-7,9H,8H2,1-3H3,(H,16,18)(H2,15,21,22)
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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 13: 2867-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BR8SQ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50094828
PNG
(3-Hydroxy-3-phenyl-2-[3-(4-sulfamoyl-phenyl)-thiou...)
Show SMILES NS(=O)(=O)c1ccc(NC(=S)NC(C(O)c2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C16H17N3O5S2/c17-26(23,24)12-8-6-11(7-9-12)18-16(25)19-13(15(21)22)14(20)10-4-2-1-3-5-10/h1-9,13-14,20H,(H,21,22)(H2,17,23,24)(H2,18,19,25)
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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase II


J Med Chem 43: 4884-92 (2000)


BindingDB Entry DOI: 10.7270/Q22B8ZQQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10870
PNG
(2-N-(4-aminobenzene)-1,3,4-thiadiazole-2,5-disulfo...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15)
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2n/an/an/an/an/an/an/an/a



University of Tampere

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II (hCA II) by using esterase assay method


Bioorg Med Chem Lett 14: 3757-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.106
BindingDB Entry DOI: 10.7270/Q24Q7VJ8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50171016
PNG
(4-{2-[3-(2-Amino-acetyl)-thioureido]-ethyl}-benzen...)
Show SMILES NCC(=O)NC(=S)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C11H16N4O3S2/c12-7-10(16)15-11(19)14-6-5-8-1-3-9(4-2-8)20(13,17)18/h1-4H,5-7,12H2,(H2,13,17,18)(H2,14,15,16,19)
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2n/an/an/an/an/an/an/an/a



Universita degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against catalytic domain of human carbonic anhydrase XII


Bioorg Med Chem Lett 15: 3821-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.054
BindingDB Entry DOI: 10.7270/Q2H132SW
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50135626
PNG
(3-(5-Sulfamoyl-[1,3,4]thiadiazol-2-ylsulfamoyl)-be...)
Show SMILES CN(C)CCOC(=O)c1cccc(c1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C13H17N5O6S3/c1-18(2)6-7-24-11(19)9-4-3-5-10(8-9)27(22,23)17-12-15-16-13(25-12)26(14,20)21/h3-5,8H,6-7H2,1-2H3,(H,15,17)(H2,14,20,21)
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2.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 13: 2867-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BR8SQ8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50098106
PNG
(CHEMBL24259 | PHENYLSULFAMATE | Sulfamic acid phen...)
Show SMILES NS(=O)(=O)Oc1ccccc1
Show InChI InChI=1S/C6H7NO3S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
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2.10n/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 12


(Homo sapiens (Human))
BDBM50171023
PNG
(4-{2-[3-(2-Dimethylamino-ethyl)-thioureido]-ethyl}...)
Show SMILES CN(C)CCNC(=S)NCCc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C13H22N4O2S2/c1-17(2)10-9-16-13(20)15-8-7-11-3-5-12(6-4-11)21(14,18)19/h3-6H,7-10H2,1-2H3,(H2,14,18,19)(H2,15,16,20)
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2.10n/an/an/an/an/an/an/an/a



Universita degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against catalytic domain of human carbonic anhydrase XII


Bioorg Med Chem Lett 15: 3821-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.054
BindingDB Entry DOI: 10.7270/Q2H132SW
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50144820
PNG
(2,3,5,6-Tetrafluoro-N-(5-sulfamoyl-[1,3,4]thiadiaz...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2c(F)c(F)cc(F)c2F)s1
Show InChI InChI=1S/C9H4F4N4O3S2/c10-2-1-3(11)6(13)4(5(2)12)7(18)15-8-16-17-9(21-8)22(14,19)20/h1H,(H2,14,19,20)(H,15,16,18)
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2.10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human carbonic anhydrase II (hCAII)


J Med Chem 47: 2796-804 (2004)


Article DOI: 10.1021/jm031116j
BindingDB Entry DOI: 10.7270/Q26974BC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50135611
PNG
(3-[3-Methyl-5-sulfamoyl-3H-[1,3,4]thiadiazol-(2E)-...)
Show SMILES CC(CN(C)C)OC(=O)c1cccc(c1)S(=O)(=O)\N=c1\sc(nn1C)S(N)(=O)=O
Show InChI InChI=1S/C15H21N5O6S3/c1-10(9-19(2)3)26-13(21)11-6-5-7-12(8-11)29(24,25)18-14-20(4)17-15(27-14)28(16,22)23/h5-8,10H,9H2,1-4H3,(H2,16,22,23)/b18-14+
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2.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 13: 2867-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BR8SQ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50171025
PNG
(CHEMBL182197 | N-{2-[4-(aminosulfonyl)phenyl]ethyl...)
Show SMILES NN(NC(=S)NCCc1ccc(cc1)S(N)(=O)=O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C15H14F5N5O2S2/c16-9-10(17)12(19)14(13(20)11(9)18)25(21)24-15(28)23-6-5-7-1-3-8(4-2-7)29(22,26)27/h1-4H,5-6,21H2,(H2,22,26,27)(H2,23,24,28)
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2.30n/an/an/an/an/an/an/an/a



Universita degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against catalytic domain of human carbonic anhydrase XII


Bioorg Med Chem Lett 15: 3821-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.054
BindingDB Entry DOI: 10.7270/Q2H132SW
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIII


(Mus musculus (mouse))
BDBM50080733
PNG
(4-(4-aminophenylsulfonamido)-1-benzenesulfonamide ...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C12H13N3O4S2/c13-9-1-5-12(6-2-9)21(18,19)15-10-3-7-11(8-4-10)20(14,16)17/h1-8,15H,13H2,(H2,14,16,17)
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2.40n/an/an/an/an/an/an/an/a



University of Tampere

Curated by ChEMBL


Assay Description
Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method


Bioorg Med Chem Lett 14: 3757-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.106
BindingDB Entry DOI: 10.7270/Q24Q7VJ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50135622
PNG
(4-[3-Methyl-5-sulfamoyl-3H-[1,3,4]thiadiazol-(2E)-...)
Show SMILES CN(C)CCOC(=O)c1ccc(cc1)S(=O)(=O)\N=c1\sc(nn1C)S(N)(=O)=O
Show InChI InChI=1S/C14H19N5O6S3/c1-18(2)8-9-25-12(20)10-4-6-11(7-5-10)28(23,24)17-13-19(3)16-14(26-13)27(15,21)22/h4-7H,8-9H2,1-3H3,(H2,15,21,22)/b17-13+
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2.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 13: 2867-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BR8SQ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM33279
PNG
(CHEMBL24261 | aliphatic sulfamate, 1)
Show SMILES CCCCCCCCOS(N)(=O)=O
Show InChI InChI=1S/C8H19NO3S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H2,9,10,11)
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2.70n/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
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50136080
PNG
(CHEMBL154865 | Sulfamic acid 4-methyl-benzyl ester)
Show SMILES Cc1ccc(COS(N)(=O)=O)cc1
Show InChI InChI=1S/C8H11NO3S/c1-7-2-4-8(5-3-7)6-12-13(9,10)11/h2-5H,6H2,1H3,(H2,9,10,11)
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2.70n/an/an/an/an/an/an/an/a



Université Montpellier II

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II.


J Med Chem 46: 5471-7 (2003)


Article DOI: 10.1021/jm030911u
BindingDB Entry DOI: 10.7270/Q2KP81KV
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50135614
PNG
(4-(5-Sulfamoyl-[1,3,4]thiadiazol-2-ylsulfamoyl)-be...)
Show SMILES COCCOC(=O)c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C12H14N4O7S3/c1-22-6-7-23-10(17)8-2-4-9(5-3-8)26(20,21)16-11-14-15-12(24-11)25(13,18)19/h2-5H,6-7H2,1H3,(H,14,16)(H2,13,18,19)
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2.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 13: 2867-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BR8SQ8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50128221
PNG
(CHEMBL69948 | Sulfamic acid 4-tert-butyl-phenyl es...)
Show SMILES CC(C)(C)c1ccc(OS(N)(=O)=O)cc1
Show InChI InChI=1S/C10H15NO3S/c1-10(2,3)8-4-6-9(7-5-8)14-15(11,12)13/h4-7H,1-3H3,(H2,11,12,13)
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2.90n/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))
BDBM50135627
PNG
(3-[3-Methyl-5-sulfamoyl-3H-[1,3,4]thiadiazol-(2E)-...)
Show SMILES CN(C)CCOC(=O)c1cccc(c1)S(=O)(=O)\N=c1\sc(nn1C)S(N)(=O)=O
Show InChI InChI=1S/C14H19N5O6S3/c1-18(2)7-8-25-12(20)10-5-4-6-11(9-10)28(23,24)17-13-19(3)16-14(26-13)27(15,21)22/h4-6,9H,7-8H2,1-3H3,(H2,15,21,22)/b17-13+
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2.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 13: 2867-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BR8SQ8
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50135616
PNG
(4-(5-Sulfamoyl-[1,3,4]thiadiazol-2-ylsulfamoyl)-be...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(cc2)C(=O)OCCO)s1
Show InChI InChI=1S/C11H12N4O7S3/c12-24(18,19)11-14-13-10(23-11)15-25(20,21)8-3-1-7(2-4-8)9(17)22-6-5-16/h1-4,16H,5-6H2,(H,13,15)(H2,12,18,19)
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2.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 13: 2867-73 (2003)


BindingDB Entry DOI: 10.7270/Q2BR8SQ8
More data for this
Ligand-Target Pair
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