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Compile Data Set for Download or QSAR

Found 358 hits with Last Name = 'chimirri' 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 7


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | [(1R,2S,6S,9R)-4,...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | [(1R,2S,6S,9R)-4,...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CAH7


J Med Chem 54: 2522-6 (2011)


Article DOI: 10.1021/jm2000213
BindingDB Entry DOI: 10.7270/Q22F7NSJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50083351
PNG
((+/-)-[2-(4-benzylpiperidino)-1-(4-hydroxyphenyl)-...)
Show SMILES CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3
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1n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis


Bioorg Med Chem 22: 393-7 (2013)


Article DOI: 10.1016/j.bmc.2013.11.014
BindingDB Entry DOI: 10.7270/Q2M32X79
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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1.30n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis


Bioorg Med Chem 22: 393-7 (2013)


Article DOI: 10.1016/j.bmc.2013.11.014
BindingDB Entry DOI: 10.7270/Q2M32X79
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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2.5n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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2.5n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CAH7


J Med Chem 54: 2522-6 (2011)


Article DOI: 10.1021/jm2000213
BindingDB Entry DOI: 10.7270/Q22F7NSJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50386715
PNG
(CHEMBL2048917)
Show SMILES COc1ccc(CCNC(=O)c2ccc(cc2)S(N)(=O)=O)cc1OC
Show InChI InChI=1S/C17H20N2O5S/c1-23-15-8-3-12(11-16(15)24-2)9-10-19-17(20)13-4-6-14(7-5-13)25(18,21)22/h3-8,11H,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)
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2.70n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50386715
PNG
(CHEMBL2048917)
Show SMILES COc1ccc(CCNC(=O)c2ccc(cc2)S(N)(=O)=O)cc1OC
Show InChI InChI=1S/C17H20N2O5S/c1-23-15-8-3-12(11-16(15)24-2)9-10-19-17(20)13-4-6-14(7-5-13)25(18,21)22/h3-8,11H,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)
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3.80n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50386715
PNG
(CHEMBL2048917)
Show SMILES COc1ccc(CCNC(=O)c2ccc(cc2)S(N)(=O)=O)cc1OC
Show InChI InChI=1S/C17H20N2O5S/c1-23-15-8-3-12(11-16(15)24-2)9-10-19-17(20)13-4-6-14(7-5-13)25(18,21)22/h3-8,11H,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)
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4.30n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50386717
PNG
(CHEMBL2048919)
Show SMILES COc1cc2CCNC(c3ccc(cc3)S(N)(=O)=O)c2cc1OC
Show InChI InChI=1S/C17H20N2O4S/c1-22-15-9-12-7-8-19-17(14(12)10-16(15)23-2)11-3-5-13(6-4-11)24(18,20)21/h3-6,9-10,17,19H,7-8H2,1-2H3,(H2,18,20,21)
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4.60n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50386720
PNG
(CHEMBL2048922)
Show SMILES CCOc1cccc(CCNC(=O)c2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C17H20N2O4S/c1-2-23-15-5-3-4-13(12-15)10-11-19-17(20)14-6-8-16(9-7-14)24(18,21)22/h3-9,12H,2,10-11H2,1H3,(H,19,20)(H2,18,21,22)
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4.80n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50386722
PNG
(CHEMBL2048924)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)NCCc1cccc(O)c1
Show InChI InChI=1S/C15H16N2O4S/c16-22(20,21)14-6-4-12(5-7-14)15(19)17-9-8-11-2-1-3-13(18)10-11/h1-7,10,18H,8-9H2,(H,17,19)(H2,16,20,21)
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4.90n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50358924
PNG
(CHEMBL1923681)
Show SMILES COc1ccc2C(N(CCc2c1)S(N)(=O)=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C16H17N3O5S/c1-24-14-6-7-15-12(10-14)8-9-18(25(17,22)23)16(15)11-2-4-13(5-3-11)19(20)21/h2-7,10,16H,8-9H2,1H3,(H2,17,22,23)
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5n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human CA9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 19: 7003-7 (2011)


Article DOI: 10.1016/j.bmc.2011.10.015
BindingDB Entry DOI: 10.7270/Q2C24WV6
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50386726
PNG
(CHEMBL2048928)
Show SMILES NS(=O)(=O)c1ccc(cc1)C1=NCCc2cc(O)ccc12 |t:11|
Show InChI InChI=1S/C15H14N2O3S/c16-21(19,20)13-4-1-10(2-5-13)15-14-6-3-12(18)9-11(14)7-8-17-15/h1-6,9,18H,7-8H2,(H2,16,19,20)
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5.10n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM10888
PNG
(1,2-benzoxazol-3-ylmethanesulfonamide | CHEMBL750 ...)
Show SMILES NS(=O)(=O)Cc1noc2ccccc12
Show InChI InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
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5.10n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human CA9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 19: 7003-7 (2011)


Article DOI: 10.1016/j.bmc.2011.10.015
BindingDB Entry DOI: 10.7270/Q2C24WV6
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM10888
PNG
(1,2-benzoxazol-3-ylmethanesulfonamide | CHEMBL750 ...)
Show SMILES NS(=O)(=O)Cc1noc2ccccc12
Show InChI InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
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5.10n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50386730
PNG
(CHEMBL2048933)
Show SMILES COc1ccc2C(N(CCc2c1)S(N)(=O)=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H19N3O5S2/c1-24-13-4-7-15-12(10-13)8-9-19(26(18,22)23)16(15)11-2-5-14(6-3-11)25(17,20)21/h2-7,10,16H,8-9H2,1H3,(H2,17,20,21)(H2,18,22,23)
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5.20n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50386721
PNG
(CHEMBL2048923)
Show SMILES CCCOc1cccc(CCNC(=O)c2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C18H22N2O4S/c1-2-12-24-16-5-3-4-14(13-16)10-11-20-18(21)15-6-8-17(9-7-15)25(19,22)23/h3-9,13H,2,10-12H2,1H3,(H,20,21)(H2,19,22,23)
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5.30n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50341581
PNG
(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ylsu...)
Show SMILES COc1cc2CCN(Cc2cc1OC)S(N)(=O)=O
Show InChI InChI=1S/C11H16N2O4S/c1-16-10-5-8-3-4-13(18(12,14)15)7-9(8)6-11(10)17-2/h5-6H,3-4,7H2,1-2H3,(H2,12,14,15)
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5.40n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CAH7


J Med Chem 54: 2522-6 (2011)


Article DOI: 10.1021/jm2000213
BindingDB Entry DOI: 10.7270/Q22F7NSJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50386714
PNG
(CHEMBL2048929)
Show SMILES COc1ccc2C(NCCc2c1)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H18N2O3S/c1-21-13-4-7-15-12(10-13)8-9-18-16(15)11-2-5-14(6-3-11)22(17,19)20/h2-7,10,16,18H,8-9H2,1H3,(H2,17,19,20)
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5.70n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50386727
PNG
(CHEMBL2048930)
Show SMILES CCOc1ccc2C(NCCc2c1)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H20N2O3S/c1-2-22-14-5-8-16-13(11-14)9-10-19-17(16)12-3-6-15(7-4-12)23(18,20)21/h3-8,11,17,19H,2,9-10H2,1H3,(H2,18,20,21)
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5.80n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50386715
PNG
(CHEMBL2048917)
Show SMILES COc1ccc(CCNC(=O)c2ccc(cc2)S(N)(=O)=O)cc1OC
Show InChI InChI=1S/C17H20N2O5S/c1-23-15-8-3-12(11-16(15)24-2)9-10-19-17(20)13-4-6-14(7-5-13)25(18,21)22/h3-8,11H,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)
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5.80n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50386721
PNG
(CHEMBL2048923)
Show SMILES CCCOc1cccc(CCNC(=O)c2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C18H22N2O4S/c1-2-12-24-16-5-3-4-14(13-16)10-11-20-18(21)15-6-8-17(9-7-15)25(19,22)23/h3-9,13H,2,10-12H2,1H3,(H,20,21)(H2,19,22,23)
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5.90n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50358923
PNG
(CHEMBL1923680)
Show SMILES COc1ccc2C(N(CCc2c1)S(N)(=O)=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H17N3O5S/c1-24-14-5-6-15-11(10-14)7-8-18(25(17,22)23)16(15)12-3-2-4-13(9-12)19(20)21/h2-6,9-10,16H,7-8H2,1H3,(H2,17,22,23)
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6.30n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 19: 7003-7 (2011)


Article DOI: 10.1016/j.bmc.2011.10.015
BindingDB Entry DOI: 10.7270/Q2C24WV6
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50386732
PNG
(CHEMBL2048935)
Show SMILES CCCOc1ccc2C(N(CCc2c1)S(N)(=O)=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H23N3O5S2/c1-2-11-26-15-5-8-17-14(12-15)9-10-21(28(20,24)25)18(17)13-3-6-16(7-4-13)27(19,22)23/h3-8,12,18H,2,9-11H2,1H3,(H2,19,22,23)(H2,20,24,25)
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6.30n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50341582
PNG
(6,7-Dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1...)
Show SMILES COc1cc2CCN(C(C)c2cc1OC)S(N)(=O)=O
Show InChI InChI=1S/C12H18N2O4S/c1-8-10-7-12(18-3)11(17-2)6-9(10)4-5-14(8)19(13,15)16/h6-8H,4-5H2,1-3H3,(H2,13,15,16)
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6.40n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CAH7


J Med Chem 54: 2522-6 (2011)


Article DOI: 10.1021/jm2000213
BindingDB Entry DOI: 10.7270/Q22F7NSJ
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50386719
PNG
(CHEMBL2048921)
Show SMILES COc1cccc(CCNC(=O)c2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C16H18N2O4S/c1-22-14-4-2-3-12(11-14)9-10-18-16(19)13-5-7-15(8-6-13)23(17,20)21/h2-8,11H,9-10H2,1H3,(H,18,19)(H2,17,20,21)
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6.5n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50386730
PNG
(CHEMBL2048933)
Show SMILES COc1ccc2C(N(CCc2c1)S(N)(=O)=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C16H19N3O5S2/c1-24-13-4-7-15-12(10-13)8-9-19(26(18,22)23)16(15)11-2-5-14(6-3-11)25(17,20)21/h2-7,10,16H,8-9H2,1H3,(H2,17,20,21)(H2,18,22,23)
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6.5n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50386724
PNG
(CHEMBL2048926)
Show SMILES CCOc1ccc2C(=NCCc2c1)c1ccc(cc1)S(N)(=O)=O |c:7|
Show InChI InChI=1S/C17H18N2O3S/c1-2-22-14-5-8-16-13(11-14)9-10-19-17(16)12-3-6-15(7-4-12)23(18,20)21/h3-8,11H,2,9-10H2,1H3,(H2,18,20,21)
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6.5n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50386733
PNG
(CHEMBL2048936)
Show SMILES NS(=O)(=O)N1CCc2cc(O)ccc2C1c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H17N3O5S2/c16-24(20,21)13-4-1-10(2-5-13)15-14-6-3-12(19)9-11(14)7-8-18(15)25(17,22)23/h1-6,9,15,19H,7-8H2,(H2,16,20,21)(H2,17,22,23)
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6.70n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA2-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50386732
PNG
(CHEMBL2048935)
Show SMILES CCCOc1ccc2C(N(CCc2c1)S(N)(=O)=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H23N3O5S2/c1-2-11-26-15-5-8-17-14(12-15)9-10-21(28(20,24)25)18(17)13-3-6-16(7-4-13)27(19,22)23/h3-8,12,18H,2,9-11H2,1H3,(H2,19,22,23)(H2,20,24,25)
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6.70n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50386733
PNG
(CHEMBL2048936)
Show SMILES NS(=O)(=O)N1CCc2cc(O)ccc2C1c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H17N3O5S2/c16-24(20,21)13-4-1-10(2-5-13)15-14-6-3-12(19)9-11(14)7-8-18(15)25(17,22)23/h1-6,9,15,19H,7-8H2,(H2,16,20,21)(H2,17,22,23)
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6.70n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA1-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50386731
PNG
(CHEMBL2048934)
Show SMILES CCOc1ccc2C(N(CCc2c1)S(N)(=O)=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C17H21N3O5S2/c1-2-25-14-5-8-16-13(11-14)9-10-20(27(19,23)24)17(16)12-3-6-15(7-4-12)26(18,21)22/h3-8,11,17H,2,9-10H2,1H3,(H2,18,21,22)(H2,19,23,24)
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6.70n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50358921
PNG
(CHEMBL1923678)
Show SMILES COc1ccc2C(N(CCc2c1)S(N)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C16H17FN2O3S/c1-22-14-6-7-15-12(10-14)8-9-19(23(18,20)21)16(15)11-2-4-13(17)5-3-11/h2-7,10,16H,8-9H2,1H3,(H2,18,20,21)
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6.80n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 19: 7003-7 (2011)


Article DOI: 10.1016/j.bmc.2011.10.015
BindingDB Entry DOI: 10.7270/Q2C24WV6
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50386718
PNG
(CHEMBL2048920)
Show SMILES COc1cc2CCN(C(c3ccc(cc3)S(N)(=O)=O)c2cc1OC)S(N)(=O)=O
Show InChI InChI=1S/C17H21N3O6S2/c1-25-15-9-12-7-8-20(28(19,23)24)17(14(12)10-16(15)26-2)11-3-5-13(6-4-11)27(18,21)22/h3-6,9-10,17H,7-8H2,1-2H3,(H2,18,21,22)(H2,19,23,24)
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7n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50358920
PNG
(CHEMBL1923677)
Show SMILES COc1ccc2C(N(CCc2c1)S(N)(=O)=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C17H17N3O3S/c1-23-15-6-7-16-14(10-15)8-9-20(24(19,21)22)17(16)13-4-2-12(11-18)3-5-13/h2-7,10,17H,8-9H2,1H3,(H2,19,21,22)
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7n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human CA9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 19: 7003-7 (2011)


Article DOI: 10.1016/j.bmc.2011.10.015
BindingDB Entry DOI: 10.7270/Q2C24WV6
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50358925
PNG
(CHEMBL1923682)
Show SMILES COc1ccc2C(N(CCc2c1)S(N)(=O)=O)c1cccc(N)c1
Show InChI InChI=1S/C16H19N3O3S/c1-22-14-5-6-15-11(10-14)7-8-19(23(18,20)21)16(15)12-3-2-4-13(17)9-12/h2-6,9-10,16H,7-8,17H2,1H3,(H2,18,20,21)
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7.10n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 19: 7003-7 (2011)


Article DOI: 10.1016/j.bmc.2011.10.015
BindingDB Entry DOI: 10.7270/Q2C24WV6
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50386724
PNG
(CHEMBL2048926)
Show SMILES CCOc1ccc2C(=NCCc2c1)c1ccc(cc1)S(N)(=O)=O |c:7|
Show InChI InChI=1S/C17H18N2O3S/c1-2-22-14-5-8-16-13(11-14)9-10-19-17(16)12-3-6-15(7-4-12)23(18,20)21/h3-8,11H,2,9-10H2,1H3,(H2,18,20,21)
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7.20n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50358922
PNG
(CHEMBL1923679)
Show SMILES COc1ccc2C(N(CCc2c1)S(N)(=O)=O)c1ccc(C)cc1
Show InChI InChI=1S/C17H20N2O3S/c1-12-3-5-13(6-4-12)17-16-8-7-15(22-2)11-14(16)9-10-19(17)23(18,20)21/h3-8,11,17H,9-10H2,1-2H3,(H2,18,20,21)
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7.5n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human CA9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 19: 7003-7 (2011)


Article DOI: 10.1016/j.bmc.2011.10.015
BindingDB Entry DOI: 10.7270/Q2C24WV6
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50358922
PNG
(CHEMBL1923679)
Show SMILES COc1ccc2C(N(CCc2c1)S(N)(=O)=O)c1ccc(C)cc1
Show InChI InChI=1S/C17H20N2O3S/c1-12-3-5-13(6-4-12)17-16-8-7-15(22-2)11-14(16)9-10-19(17)23(18,20)21/h3-8,11,17H,9-10H2,1-2H3,(H2,18,20,21)
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7.70n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 19: 7003-7 (2011)


Article DOI: 10.1016/j.bmc.2011.10.015
BindingDB Entry DOI: 10.7270/Q2C24WV6
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50386732
PNG
(CHEMBL2048935)
Show SMILES CCCOc1ccc2C(N(CCc2c1)S(N)(=O)=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H23N3O5S2/c1-2-11-26-15-5-8-17-14(12-15)9-10-21(28(20,24)25)18(17)13-3-6-16(7-4-13)27(19,22)23/h3-8,12,18H,2,9-11H2,1H3,(H2,19,22,23)(H2,20,24,25)
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7.80n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50358917
PNG
(CHEMBL1923674)
Show SMILES COc1ccc2C(N(CCc2c1)S(N)(=O)=O)c1ccccc1
Show InChI InChI=1S/C16H18N2O3S/c1-21-14-7-8-15-13(11-14)9-10-18(22(17,19)20)16(15)12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H2,17,19,20)
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7.90n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 19: 7003-7 (2011)


Article DOI: 10.1016/j.bmc.2011.10.015
BindingDB Entry DOI: 10.7270/Q2C24WV6
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50386732
PNG
(CHEMBL2048935)
Show SMILES CCCOc1ccc2C(N(CCc2c1)S(N)(=O)=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H23N3O5S2/c1-2-11-26-15-5-8-17-14(12-15)9-10-21(28(20,24)25)18(17)13-3-6-16(7-4-13)27(19,22)23/h3-8,12,18H,2,9-11H2,1H3,(H2,19,22,23)(H2,20,24,25)
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7.90n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50386733
PNG
(CHEMBL2048936)
Show SMILES NS(=O)(=O)N1CCc2cc(O)ccc2C1c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H17N3O5S2/c16-24(20,21)13-4-1-10(2-5-13)15-14-6-3-12(19)9-11(14)7-8-18(15)25(17,22)23/h1-6,9,15,19H,7-8H2,(H2,16,20,21)(H2,17,22,23)
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7.90n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50386725
PNG
(CHEMBL2048927)
Show SMILES CCCOc1ccc2C(=NCCc2c1)c1ccc(cc1)S(N)(=O)=O |c:8|
Show InChI InChI=1S/C18H20N2O3S/c1-2-11-23-15-5-8-17-14(12-15)9-10-20-18(17)13-3-6-16(7-4-13)24(19,21)22/h3-8,12H,2,9-11H2,1H3,(H2,19,21,22)
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8n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50386720
PNG
(CHEMBL2048922)
Show SMILES CCOc1cccc(CCNC(=O)c2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C17H20N2O4S/c1-2-23-15-5-3-4-13(12-15)10-11-19-17(20)14-6-8-16(9-7-14)24(18,21)22/h3-9,12H,2,10-11H2,1H3,(H,19,20)(H2,18,21,22)
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8.10n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50386728
PNG
(CHEMBL2048931)
Show SMILES CCCOc1ccc2C(NCCc2c1)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C18H22N2O3S/c1-2-11-23-15-5-8-17-14(12-15)9-10-20-18(17)13-3-6-16(7-4-13)24(19,21)22/h3-8,12,18,20H,2,9-11H2,1H3,(H2,19,21,22)
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8.20n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50358918
PNG
(CHEMBL1923675)
Show SMILES COc1ccc2C(N(CCc2c1)S(N)(=O)=O)c1ccc(Br)cc1
Show InChI InChI=1S/C16H17BrN2O3S/c1-22-14-6-7-15-12(10-14)8-9-19(23(18,20)21)16(15)11-2-4-13(17)5-3-11/h2-7,10,16H,8-9H2,1H3,(H2,18,20,21)
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8.30n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem 19: 7003-7 (2011)


Article DOI: 10.1016/j.bmc.2011.10.015
BindingDB Entry DOI: 10.7270/Q2C24WV6
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50386721
PNG
(CHEMBL2048923)
Show SMILES CCCOc1cccc(CCNC(=O)c2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C18H22N2O4S/c1-2-12-24-16-5-3-4-14(13-16)10-11-20-18(21)15-6-8-17(9-7-15)25(19,22)23/h3-9,13H,2,10-12H2,1H3,(H,20,21)(H2,19,22,23)
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8.30n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50386720
PNG
(CHEMBL2048922)
Show SMILES CCOc1cccc(CCNC(=O)c2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C17H20N2O4S/c1-2-23-15-5-3-4-13(12-15)10-11-19-17(20)14-6-8-16(9-7-14)24(18,21)22/h3-9,12H,2,10-11H2,1H3,(H,19,20)(H2,18,21,22)
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8.60n/an/an/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay


J Med Chem 55: 3891-9 (2012)


Article DOI: 10.1021/jm300112w
BindingDB Entry DOI: 10.7270/Q20G3M6Q
More data for this
Ligand-Target Pair
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