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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50042908   
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


(Candida albicans (Yeast))
BDBM50428619
PNG
(CHEMBL2331755)
Show SMILES CC(C)c1ccccc1NC(=O)Nc1ccc(NS(N)(=O)=O)cc1
Show InChI InChI=1S/C16H20N4O3S/c1-11(2)14-5-3-4-6-15(14)19-16(21)18-12-7-9-13(10-8-12)20-24(17,22)23/h3-11,20H,1-2H3,(H2,17,22,23)(H2,18,19,21)
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55n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50428618
PNG
(CHEMBL2331756)
Show SMILES NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1
Show InChI InChI=1S/C12H14N4O4S/c13-21(18,19)16-10-5-3-9(4-6-10)15-12(17)14-8-11-2-1-7-20-11/h1-7,16H,8H2,(H2,13,18,19)(H2,14,15,17)
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58n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50428621
PNG
(CHEMBL2331768)
Show SMILES NS(=O)(=O)Nc1ccc(NC(=O)Nc2ccccc2-c2ccccc2)cc1
Show InChI InChI=1S/C19H18N4O3S/c20-27(25,26)23-16-12-10-15(11-13-16)21-19(24)22-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-13,23H,(H2,20,25,26)(H2,21,22,24)
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72n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50433076
PNG
(CHEMBL2376275)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc-3c(Cc4ccccc-34)c2)cc1
Show InChI InChI=1S/C20H17N3O4S/c21-28(25,26)27-17-8-5-15(6-9-17)22-20(24)23-16-7-10-19-14(12-16)11-13-3-1-2-4-18(13)19/h1-10,12H,11H2,(H2,21,25,26)(H2,22,23,24)
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76n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50433075
PNG
(CHEMBL2376276)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(c(c2C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C16H10F9N3O4S/c17-14(18,19)9-5-6-10(12(16(23,24)25)11(9)15(20,21)22)28-13(29)27-7-1-3-8(4-2-7)32-33(26,30)31/h1-6H,(H2,26,30,31)(H2,27,28,29)
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76n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50387134
PNG
(4-ureidophenyl sulfamate ring derivative 3s | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)cc(F)cc2Br)cc1
Show InChI InChI=1S/C13H10BrF2N3O4S/c14-10-5-7(15)6-11(16)12(10)19-13(20)18-8-1-3-9(4-2-8)23-24(17,21)22/h1-6H,(H2,17,21,22)(H2,18,19,20)
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84n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50428625
PNG
(CHEMBL2331764)
Show SMILES NS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C13H13ClN4O3S/c14-9-1-3-10(4-2-9)16-13(19)17-11-5-7-12(8-6-11)18-22(15,20)21/h1-8,18H,(H2,15,20,21)(H2,16,17,19)
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102n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50387128
PNG
(4-ureidophenyl sulfamate ring derivative 3m | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H12N4O6S/c14-24(21,22)23-12-7-3-10(4-8-12)16-13(18)15-9-1-5-11(6-2-9)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
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106n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50428626
PNG
(CHEMBL2331763)
Show SMILES NS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C13H13N5O5S/c14-24(22,23)17-10-6-4-9(5-7-10)15-13(19)16-11-2-1-3-12(8-11)18(20)21/h1-8,17H,(H2,14,22,23)(H2,15,16,19)
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109n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50387138
PNG
(CHEMBL2047818)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
Show InChI InChI=1S/C13H12ClN3O4S/c14-9-2-1-3-11(8-9)17-13(18)16-10-4-6-12(7-5-10)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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124n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50433074
PNG
(CHEMBL2376273)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C15H17N3O3S/c16-22(20,21)14-8-6-13(7-9-14)18-15(19)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,16,20,21)(H2,17,18,19)
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124n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50428624
PNG
(CHEMBL2331765)
Show SMILES NS(=O)(=O)Nc1ccc(NC(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C15H18N4O3S/c16-23(21,22)19-14-8-6-13(7-9-14)18-15(20)17-11-10-12-4-2-1-3-5-12/h1-9,19H,10-11H2,(H2,16,21,22)(H2,17,18,20)
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130n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50387127
PNG
(4-ureidophenyl sulfamate ring derivative 3l | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C15H17N3O4S/c16-23(20,21)22-14-8-6-13(7-9-14)18-15(19)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,16,20,21)(H2,17,18,19)
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133n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50428615
PNG
(CHEMBL2331759)
Show SMILES NS(=O)(=O)Nc1ccc(NC(=O)NC2CCCCC2)cc1
Show InChI InChI=1S/C13H20N4O3S/c14-21(19,20)17-12-8-6-11(7-9-12)16-13(18)15-10-4-2-1-3-5-10/h6-10,17H,1-5H2,(H2,14,19,20)(H2,15,16,18)
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134n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50428627
PNG
(CHEMBL2331762)
Show SMILES CCCCOc1ccc(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C17H22N4O4S/c1-2-3-12-25-16-10-8-14(9-11-16)20-17(22)19-13-4-6-15(7-5-13)21-26(18,23)24/h4-11,21H,2-3,12H2,1H3,(H2,18,23,24)(H2,19,20,22)
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135n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50433073
PNG
(CHEMBL2376274)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCc2ccccc2)cc1
Show InChI InChI=1S/C14H15N3O4S/c15-22(19,20)21-13-8-6-12(7-9-13)17-14(18)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,19,20)(H2,16,17,18)
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137n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50428623
PNG
(CHEMBL2331766)
Show SMILES Cc1cc(C)cc(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)c1
Show InChI InChI=1S/C15H18N4O3S/c1-10-7-11(2)9-14(8-10)18-15(20)17-12-3-5-13(6-4-12)19-23(16,21)22/h3-9,19H,1-2H3,(H2,16,21,22)(H2,17,18,20)
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139n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50387114
PNG
(CHEMBL2047796)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C13H13N3O4S/c14-21(18,19)20-12-8-6-11(7-9-12)16-13(17)15-10-4-2-1-3-5-10/h1-9H,(H2,14,18,19)(H2,15,16,17)
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141n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50428628
PNG
(CHEMBL2331761)
Show SMILES NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccccc2)cc1
Show InChI InChI=1S/C14H16N4O3S/c15-22(20,21)18-13-8-6-12(7-9-13)17-14(19)16-10-11-4-2-1-3-5-11/h1-9,18H,10H2,(H2,15,20,21)(H2,16,17,19)
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146n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50387158
PNG
(CHEMBL2047839)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2C#N)cc1
Show InChI InChI=1S/C14H12N4O4S/c15-9-10-3-1-2-4-13(10)18-14(19)17-11-5-7-12(8-6-11)22-23(16,20)21/h1-8H,(H2,16,20,21)(H2,17,18,19)
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156n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50387116
PNG
(4-ureidophenyl sulfamate ring derivative 3x | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C13H12ClN3O4S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21-22(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
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505n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Candida albicans (Yeast))
BDBM50387133
PNG
(CHEMBL2047813)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc3ccccc23)cc1
Show InChI InChI=1S/C17H15N3O4S/c18-25(22,23)24-14-10-8-13(9-11-14)19-17(21)20-16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H2,18,22,23)(H2,19,20,21)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.43E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length Candida albicans NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase...


Bioorg Med Chem Lett 23: 2647-52 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.092
BindingDB Entry DOI: 10.7270/Q28S4R9P
More data for this
Ligand-Target Pair