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Compile Data Set for Download or QSAR

Found 32 hits Enz. Inhib. hit(s) with all data for entry = 50046552   
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))
BDBM50118192
PNG
(CHEMBL3613286)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cn(nn1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1/C14H19N4O10PS/c15-30(25,26)8-3-1-7(2-4-8)9-5-18(17-16-9)14-13(21)12(20)11(19)10(28-14)6-27-29(22,23)24/h1-5,10-14,19-21H,6H2,(H2,15,25,26)(H2,22,23,24)/t10-,11-,12+,13-,14-/s2
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1.80n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
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



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-7 (unknown origin)


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50118208
PNG
(CHEMBL3613283)
Show SMILES CC(=O)O[C@@H]1[C@@H](COP2(=O)OCc3ccccc3O2)O[C@H]([C@H](OC(C)=O)[C@H]1OC(C)=O)n1cc(nn1)-c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1/C27H29N4O13PS/c1-15(32)40-24-23(14-39-45(35)38-13-19-6-4-5-7-22(19)44-45)43-27(26(42-17(3)34)25(24)41-16(2)33)31-12-21(29-30-31)18-8-10-20(11-9-18)46(28,36)37/h4-12,23-27H,13-14H2,1-3H3,(H2,28,36,37)/t23-,24-,25+,26-,27-,45?/s2
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3.70n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(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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5.70n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-12 (unknown origin)


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50118207
PNG
(CHEMBL3613284)
Show SMILES CC(=O)O[C@@H]1[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@H]([C@H](OC(C)=O)[C@H]1OC(C)=O)n1cc(nn1)-c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1/C34H49N4O15PS3/c1-20(39)50-27-26(19-49-54(44,47-14-16-55-31(42)33(4,5)6)48-15-17-56-32(43)34(7,8)9)53-30(29(52-22(3)41)28(27)51-21(2)40)38-18-25(36-37-38)23-10-12-24(13-11-23)57(35,45)46/h10-13,18,26-30H,14-17,19H2,1-9H3,(H2,35,45,46)/t26-,27-,28+,29-,30-/s2
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6.30n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(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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11n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-6 (unknown origin)


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(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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12n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-2 (unknown origin)


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 13 (CA XIII)


(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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17n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-13 (unknown origin)


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(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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25n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-9 (unknown origin)


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(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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41n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-14 (unknown origin)


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50118208
PNG
(CHEMBL3613283)
Show SMILES CC(=O)O[C@@H]1[C@@H](COP2(=O)OCc3ccccc3O2)O[C@H]([C@H](OC(C)=O)[C@H]1OC(C)=O)n1cc(nn1)-c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1/C27H29N4O13PS/c1-15(32)40-24-23(14-39-45(35)38-13-19-6-4-5-7-22(19)44-45)43-27(26(42-17(3)34)25(24)41-16(2)33)31-12-21(29-30-31)18-8-10-20(11-9-18)46(28,36)37/h4-12,23-27H,13-14H2,1-3H3,(H2,28,36,37)/t23-,24-,25+,26-,27-,45?/s2
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51n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12 by stopped-flow CO2 hydration assay


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50118209
PNG
(CHEMBL3613287)
Show SMILES NS(=O)(=O)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1/C6H14NO10PS/c7-19(14,15)6-5(10)4(9)3(8)2(17-6)1-16-18(11,12)13/h2-6,8-10H,1H2,(H2,7,14,15)(H2,11,12,13)/t2-,3-,4+,5-,6+/s2
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52n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic Anhydrase VB


(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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54n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-5B (unknown origin)


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic Anhydrase VA


(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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63n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-5A (unknown origin)


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(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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74n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-4 (unknown origin)


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50118206
PNG
(CHEMBL3613285)
Show SMILES CC(=O)O[C@@H]1[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@H]([C@H](OC(C)=O)[C@H]1OC(C)=O)S(N)(=O)=O |r|
Show InChI InChI=1/C26H44NO15PS3/c1-15(28)39-19-18(42-22(46(27,34)35)21(41-17(3)30)20(19)40-16(2)29)14-38-43(33,36-10-12-44-23(31)25(4,5)6)37-11-13-45-24(32)26(7,8)9/h18-22H,10-14H2,1-9H3,(H2,27,34,35)/t18-,19-,20+,21-,22+/s2
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75n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50118207
PNG
(CHEMBL3613284)
Show SMILES CC(=O)O[C@@H]1[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@H]([C@H](OC(C)=O)[C@H]1OC(C)=O)n1cc(nn1)-c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1/C34H49N4O15PS3/c1-20(39)50-27-26(19-49-54(44,47-14-16-55-31(42)33(4,5)6)48-15-17-56-32(43)34(7,8)9)53-30(29(52-22(3)41)28(27)51-21(2)40)38-18-25(36-37-38)23-10-12-24(13-11-23)57(35,45)46/h10-13,18,26-30H,14-17,19H2,1-9H3,(H2,35,45,46)/t26-,27-,28+,29-,30-/s2
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75n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12 by stopped-flow CO2 hydration assay


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50118192
PNG
(CHEMBL3613286)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cn(nn1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1/C14H19N4O10PS/c15-30(25,26)8-3-1-7(2-4-8)9-5-18(17-16-9)14-13(21)12(20)11(19)10(28-14)6-27-29(22,23)24/h1-5,10-14,19-21H,6H2,(H2,15,25,26)(H2,22,23,24)/t10-,11-,12+,13-,14-/s2
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77n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12 by stopped-flow CO2 hydration assay


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50118208
PNG
(CHEMBL3613283)
Show SMILES CC(=O)O[C@@H]1[C@@H](COP2(=O)OCc3ccccc3O2)O[C@H]([C@H](OC(C)=O)[C@H]1OC(C)=O)n1cc(nn1)-c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1/C27H29N4O13PS/c1-15(32)40-24-23(14-39-45(35)38-13-19-6-4-5-7-22(19)44-45)43-27(26(42-17(3)34)25(24)41-16(2)33)31-12-21(29-30-31)18-8-10-20(11-9-18)46(28,36)37/h4-12,23-27H,13-14H2,1-3H3,(H2,28,36,37)/t23-,24-,25+,26-,27-,45?/s2
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84n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-9 by stopped-flow CO2 hydration assay


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50118209
PNG
(CHEMBL3613287)
Show SMILES NS(=O)(=O)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1/C6H14NO10PS/c7-19(14,15)6-5(10)4(9)3(8)2(17-6)1-16-18(11,12)13/h2-6,8-10H,1H2,(H2,7,14,15)(H2,11,12,13)/t2-,3-,4+,5-,6+/s2
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90n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12 by stopped-flow CO2 hydration assay


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50118207
PNG
(CHEMBL3613284)
Show SMILES CC(=O)O[C@@H]1[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@H]([C@H](OC(C)=O)[C@H]1OC(C)=O)n1cc(nn1)-c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1/C34H49N4O15PS3/c1-20(39)50-27-26(19-49-54(44,47-14-16-55-31(42)33(4,5)6)48-15-17-56-32(43)34(7,8)9)53-30(29(52-22(3)41)28(27)51-21(2)40)38-18-25(36-37-38)23-10-12-24(13-11-23)57(35,45)46/h10-13,18,26-30H,14-17,19H2,1-9H3,(H2,35,45,46)/t26-,27-,28+,29-,30-/s2
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135n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-9 by stopped-flow CO2 hydration assay


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50118206
PNG
(CHEMBL3613285)
Show SMILES CC(=O)O[C@@H]1[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@H]([C@H](OC(C)=O)[C@H]1OC(C)=O)S(N)(=O)=O |r|
Show InChI InChI=1/C26H44NO15PS3/c1-15(28)39-19-18(42-22(46(27,34)35)21(41-17(3)30)20(19)40-16(2)29)14-38-43(33,36-10-12-44-23(31)25(4,5)6)37-11-13-45-24(32)26(7,8)9/h18-22H,10-14H2,1-9H3,(H2,27,34,35)/t18-,19-,20+,21-,22+/s2
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154n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-9 by stopped-flow CO2 hydration assay


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50118209
PNG
(CHEMBL3613287)
Show SMILES NS(=O)(=O)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1/C6H14NO10PS/c7-19(14,15)6-5(10)4(9)3(8)2(17-6)1-16-18(11,12)13/h2-6,8-10H,1H2,(H2,7,14,15)(H2,11,12,13)/t2-,3-,4+,5-,6+/s2
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213n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-9 by stopped-flow CO2 hydration assay


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50118192
PNG
(CHEMBL3613286)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cn(nn1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1/C14H19N4O10PS/c15-30(25,26)8-3-1-7(2-4-8)9-5-18(17-16-9)14-13(21)12(20)11(19)10(28-14)6-27-29(22,23)24/h1-5,10-14,19-21H,6H2,(H2,15,25,26)(H2,22,23,24)/t10-,11-,12+,13-,14-/s2
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248n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-9 by stopped-flow CO2 hydration assay


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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250n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 (unknown origin)


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50118208
PNG
(CHEMBL3613283)
Show SMILES CC(=O)O[C@@H]1[C@@H](COP2(=O)OCc3ccccc3O2)O[C@H]([C@H](OC(C)=O)[C@H]1OC(C)=O)n1cc(nn1)-c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1/C27H29N4O13PS/c1-15(32)40-24-23(14-39-45(35)38-13-19-6-4-5-7-22(19)44-45)43-27(26(42-17(3)34)25(24)41-16(2)33)31-12-21(29-30-31)18-8-10-20(11-9-18)46(28,36)37/h4-12,23-27H,13-14H2,1-3H3,(H2,28,36,37)/t23-,24-,25+,26-,27-,45?/s2
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437n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50118207
PNG
(CHEMBL3613284)
Show SMILES CC(=O)O[C@@H]1[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@H]([C@H](OC(C)=O)[C@H]1OC(C)=O)n1cc(nn1)-c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1/C34H49N4O15PS3/c1-20(39)50-27-26(19-49-54(44,47-14-16-55-31(42)33(4,5)6)48-15-17-56-32(43)34(7,8)9)53-30(29(52-22(3)41)28(27)51-21(2)40)38-18-25(36-37-38)23-10-12-24(13-11-23)57(35,45)46/h10-13,18,26-30H,14-17,19H2,1-9H3,(H2,35,45,46)/t26-,27-,28+,29-,30-/s2
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528n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50118192
PNG
(CHEMBL3613286)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cn(nn1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1/C14H19N4O10PS/c15-30(25,26)8-3-1-7(2-4-8)9-5-18(17-16-9)14-13(21)12(20)11(19)10(28-14)6-27-29(22,23)24/h1-5,10-14,19-21H,6H2,(H2,15,25,26)(H2,22,23,24)/t10-,11-,12+,13-,14-/s2
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564n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50118206
PNG
(CHEMBL3613285)
Show SMILES CC(=O)O[C@@H]1[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@H]([C@H](OC(C)=O)[C@H]1OC(C)=O)S(N)(=O)=O |r|
Show InChI InChI=1/C26H44NO15PS3/c1-15(28)39-19-18(42-22(46(27,34)35)21(41-17(3)30)20(19)40-16(2)29)14-38-43(33,36-10-12-44-23(31)25(4,5)6)37-11-13-45-24(32)26(7,8)9/h18-22H,10-14H2,1-9H3,(H2,27,34,35)/t18-,19-,20+,21-,22+/s2
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630n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12 by stopped-flow CO2 hydration assay


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50118206
PNG
(CHEMBL3613285)
Show SMILES CC(=O)O[C@@H]1[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@H]([C@H](OC(C)=O)[C@H]1OC(C)=O)S(N)(=O)=O |r|
Show InChI InChI=1/C26H44NO15PS3/c1-15(28)39-19-18(42-22(46(27,34)35)21(41-17(3)30)20(19)40-16(2)29)14-38-43(33,36-10-12-44-23(31)25(4,5)6)37-11-13-45-24(32)26(7,8)9/h18-22H,10-14H2,1-9H3,(H2,27,34,35)/t18-,19-,20+,21-,22+/s2
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860n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50118209
PNG
(CHEMBL3613287)
Show SMILES NS(=O)(=O)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1/C6H14NO10PS/c7-19(14,15)6-5(10)4(9)3(8)2(17-6)1-16-18(11,12)13/h2-6,8-10H,1H2,(H2,7,14,15)(H2,11,12,13)/t2-,3-,4+,5-,6+/s2
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922n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


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


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair
Carbonic Anhydrase III


(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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>2.50E+4n/an/an/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-3 (unknown origin)


J Med Chem 58: 7580-90 (2015)


BindingDB Entry DOI: 10.7270/Q2QC0591
More data for this
Ligand-Target Pair