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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 121.1
BDBM36181
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Wt: 101.1
BDBM36182
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Wt: 88.0
BDBM92964
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Wt: 189.1
BDBM92494
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Wt: 87.0
BDBM50079401
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Wt: 45.0
BDBM50155538
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Wt: 87.0
BDBM50159792
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Wt: 59.0
BDBM50159793
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Wt: 89.0
BDBM50159794
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Wt: 193.0
BDBM50159796
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Wt: 102.0
BDBM50159797
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Wt: 132.0
BDBM50159798
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Wt: 73.0
BDBM50257201
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Wt: 114.0
BDBM50257203
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 108 hits in this display   
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 4


(Homo sapiens (human))
BDBM92964
PNG
(CHEMBL182928 | Oxalate)
Show SMILES [O-]C(=O)C([O-])=O
Show InChI InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2
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PubMed
99n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity against human cytosolic Carbonic anhydrase IV


Bioorg Med Chem Lett 15: 573-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.057
BindingDB Entry DOI: 10.7270/Q2TH8M6D
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM92494
PNG
(Citrate | SODIUM CITRATE)
Show SMILES OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Show InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
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99n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity against human cytosolic Carbonic anhydrase IV


Bioorg Med Chem Lett 15: 573-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.057
BindingDB Entry DOI: 10.7270/Q2TH8M6D
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (human))
BDBM36181
PNG
(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Show SMILES [O-]C(=O)c1ccccc1
Show InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
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2.00E+3n/an/an/an/an/an/an/an/a



Sunovion Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant DAAO by Michaelis-Menten plot analysis in presence of D-serine


J Med Chem 56: 3710-24 (2013)


Article DOI: 10.1021/jm4002583
BindingDB Entry DOI: 10.7270/Q2X92CPC
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50159797
PNG
(CHEMBL359504 | Sodium; Malonate | sodium malonate)
Show SMILES [O-]C(=O)CC([O-])=O
Show InChI InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
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2.80E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity against human cytosolic Carbonic anhydrase IV


Bioorg Med Chem Lett 15: 573-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.057
BindingDB Entry DOI: 10.7270/Q2TH8M6D
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50159796
PNG
(2,3,5,6-F4-Benzoate | CHEMBL368444 | Sodium; 2,3,5...)
Show SMILES [O-]C(=O)c1c(F)c(F)cc(F)c1F
Show InChI InChI=1S/C7H2F4O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,(H,12,13)/p-1
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6.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase2


Bioorg Med Chem 17: 2654-7 (2009)


Article DOI: 10.1016/j.bmc.2009.02.058
BindingDB Entry DOI: 10.7270/Q2TD9X8C
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50159796
PNG
(2,3,5,6-F4-Benzoate | CHEMBL368444 | Sodium; 2,3,5...)
Show SMILES [O-]C(=O)c1c(F)c(F)cc(F)c1F
Show InChI InChI=1S/C7H2F4O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,(H,12,13)/p-1
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6.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity against human cytosolic Carbonic anhydrase II


Bioorg Med Chem Lett 15: 573-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.057
BindingDB Entry DOI: 10.7270/Q2TH8M6D
More data for this
Ligand-Target Pair
D-amino-acid oxidase


(Homo sapiens (human))
BDBM36181
PNG
(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Show SMILES [O-]C(=O)c1ccccc1
Show InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
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7.00E+3n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DAO expressed in Escherichia coli BL21(DE3) by oxygraphic assay


J Med Chem 56: 1894-907 (2013)


Article DOI: 10.1021/jm3017865
BindingDB Entry DOI: 10.7270/Q2H70H4P
More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM50257203
PNG
(CHEMBL449139 | sodium maleate)
Show SMILES [O-]C(=O)\C=C/C([O-])=O
Show InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1-
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8.60E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans Nce103


Bioorg Med Chem 17: 2654-7 (2009)


Article DOI: 10.1016/j.bmc.2009.02.058
BindingDB Entry DOI: 10.7270/Q2TD9X8C
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50159793
PNG
(CHEMBL1354 | Natriumazetat | SODIUM ACETATE ANHYDR...)
Show SMILES CC([O-])=O
Show InChI InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
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1.08E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem Lett 21: 2521-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.057
BindingDB Entry DOI: 10.7270/Q2X63N76
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-amino-acid oxidase


(Homo sapiens (human))
BDBM36181
PNG
(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Show SMILES [O-]C(=O)c1ccccc1
Show InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
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1.09E+4n/an/an/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-serine as substrate by Lineweaver-Burk plot...


J Med Chem 56: 1894-907 (2013)


Article DOI: 10.1021/jm3017865
BindingDB Entry DOI: 10.7270/Q2H70H4P
More data for this
Ligand-Target Pair
Solute carrier family 22 member 20


(Mus musculus)
BDBM36181
PNG
(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Show SMILES [O-]C(=O)c1ccccc1
Show InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
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1.38E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr


J Biol Chem 282: 23841-53 (2007)


Article DOI: 10.1074/jbc.M703467200
BindingDB Entry DOI: 10.7270/Q2W95B35
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50159792
PNG
(CHEMBL181886 | Natriumpyruvat | Pyruvate | pyruvic...)
Show SMILES CC(=O)C([O-])=O
Show InChI InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1
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1.45E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity against human cytosolic Carbonic anhydrase IV


Bioorg Med Chem Lett 15: 573-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.057
BindingDB Entry DOI: 10.7270/Q2TH8M6D
More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM36181
PNG
(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Show SMILES [O-]C(=O)c1ccccc1
Show InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
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2.44E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans Nce103


Bioorg Med Chem 17: 2654-7 (2009)


Article DOI: 10.1016/j.bmc.2009.02.058
BindingDB Entry DOI: 10.7270/Q2TD9X8C
More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM50159797
PNG
(CHEMBL359504 | Sodium; Malonate | sodium malonate)
Show SMILES [O-]C(=O)CC([O-])=O
Show InChI InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
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2.63E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans Nce103


Bioorg Med Chem 17: 2654-7 (2009)


Article DOI: 10.1016/j.bmc.2009.02.058
BindingDB Entry DOI: 10.7270/Q2TD9X8C
More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM50079401
PNG
(CHEMBL62381 | Sodium butyrate | Sodium; butyrate |...)
Show SMILES CCCC([O-])=O
Show InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
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2.69E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans Nce103


Bioorg Med Chem 17: 2654-7 (2009)


Article DOI: 10.1016/j.bmc.2009.02.058
BindingDB Entry DOI: 10.7270/Q2TD9X8C
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM36181
PNG
(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Show SMILES [O-]C(=O)c1ccccc1
Show InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
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3.00E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase2


Bioorg Med Chem 17: 2654-7 (2009)


Article DOI: 10.1016/j.bmc.2009.02.058
BindingDB Entry DOI: 10.7270/Q2TD9X8C
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM36181
PNG
(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Show SMILES [O-]C(=O)c1ccccc1
Show InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
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3.00E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity against human cytosolic Carbonic anhydrase II


Bioorg Med Chem Lett 15: 573-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.057
BindingDB Entry DOI: 10.7270/Q2TH8M6D
More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM50155538
PNG
(CHEMBL183491 | Sodium; formate | sodium formate)
Show SMILES [O-]C=O
Show InChI InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1
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3.51E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans Nce103


Bioorg Med Chem 17: 2654-7 (2009)


Article DOI: 10.1016/j.bmc.2009.02.058
BindingDB Entry DOI: 10.7270/Q2TD9X8C
More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM50159793
PNG
(CHEMBL1354 | Natriumazetat | SODIUM ACETATE ANHYDR...)
Show SMILES CC([O-])=O
Show InChI InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
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3.60E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans Nce103


Bioorg Med Chem 17: 2654-7 (2009)


Article DOI: 10.1016/j.bmc.2009.02.058
BindingDB Entry DOI: 10.7270/Q2TD9X8C
More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM92964
PNG
(CHEMBL182928 | Oxalate)
Show SMILES [O-]C(=O)C([O-])=O
Show InChI InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2
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3.77E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans Nce103


Bioorg Med Chem 17: 2654-7 (2009)


Article DOI: 10.1016/j.bmc.2009.02.058
BindingDB Entry DOI: 10.7270/Q2TD9X8C
More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM92494
PNG
(Citrate | SODIUM CITRATE)
Show SMILES OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Show InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
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3.91E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans Nce103


Bioorg Med Chem 17: 2654-7 (2009)


Article DOI: 10.1016/j.bmc.2009.02.058
BindingDB Entry DOI: 10.7270/Q2TD9X8C
More data for this
Ligand-Target Pair
β-Carbonic anhydrase (CA1)


(Flaveria bidentis (Coastal plain yellowtops))
BDBM92494
PNG
(Citrate | SODIUM CITRATE)
Show SMILES OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Show InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
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4.14E+4 -24.6n/an/an/an/an/a8.320



Istituto di Biostrutture e Bioimmagini-CNR



Assay Description
Inhibition constants of carboxylate inhibitors against F. bidentis CA I were determined by a stopped flow CO2 hydration assay at 20 °C.


J Enzyme Inhib Med Chem 29: 500-4 (2014)


Article DOI: 10.3109/14756366.2013.813942
BindingDB Entry DOI: 10.7270/Q2WD3ZGT
More data for this
Ligand-Target Pair
Oxaloacetate decarboxylase (PA4872)


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)
BDBM92964
PNG
(CHEMBL182928 | Oxalate)
Show SMILES [O-]C(=O)C([O-])=O
Show InChI InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2
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4.30E+4n/an/an/an/an/an/an/an/a



University of Maryland Biotechnology Institute



Assay Description
Competitive inhibition constant determined for PA4872 catalyzed oxaloacetate decarboxylation.


Biochemistry 47: 167-82 (2008)


Article DOI: 10.1021/bi701954p
BindingDB Entry DOI: 10.7270/Q20V8BDS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
β-Carbonic anhydrase (CA1)


(Flaveria bidentis (Coastal plain yellowtops))
BDBM50159796
PNG
(2,3,5,6-F4-Benzoate | CHEMBL368444 | Sodium; 2,3,5...)
Show SMILES [O-]C(=O)c1c(F)c(F)cc(F)c1F
Show InChI InChI=1S/C7H2F4O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,(H,12,13)/p-1
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5.12E+4 -24.1n/an/an/an/an/a8.320



Istituto di Biostrutture e Bioimmagini-CNR



Assay Description
Inhibition constants of carboxylate inhibitors against F. bidentis CA I were determined by a stopped flow CO2 hydration assay at 20 °C.


J Enzyme Inhib Med Chem 29: 500-4 (2014)


Article DOI: 10.3109/14756366.2013.813942
BindingDB Entry DOI: 10.7270/Q2WD3ZGT
More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM50257201
PNG
(CHEMBL500826 | sodium propionate)
Show SMILES CCC([O-])=O
Show InChI InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
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5.15E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans Nce103


Bioorg Med Chem 17: 2654-7 (2009)


Article DOI: 10.1016/j.bmc.2009.02.058
BindingDB Entry DOI: 10.7270/Q2TD9X8C
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50159798
PNG
(CHEMBL182856 | Sodium; L-Malate)
Show SMILES OC(CC([O-])=O)C([O-])=O
Show InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2
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5.37E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity against human cytosolic Carbonic anhydrase IV


Bioorg Med Chem Lett 15: 573-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.057
BindingDB Entry DOI: 10.7270/Q2TH8M6D
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM36182
PNG
(CHEMBL509357 | pentanoate | valerate)
Show SMILES CCCCC([O-])=O
Show InChI InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1
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5.53E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem Lett 21: 2521-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.057
BindingDB Entry DOI: 10.7270/Q2X63N76
More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM50159796
PNG
(2,3,5,6-F4-Benzoate | CHEMBL368444 | Sodium; 2,3,5...)
Show SMILES [O-]C(=O)c1c(F)c(F)cc(F)c1F
Show InChI InChI=1S/C7H2F4O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,(H,12,13)/p-1
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6.16E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans Nce103


Bioorg Med Chem 17: 2654-7 (2009)


Article DOI: 10.1016/j.bmc.2009.02.058
BindingDB Entry DOI: 10.7270/Q2TD9X8C
More data for this
Ligand-Target Pair
β-Carbonic anhydrase (CA1)


(Flaveria bidentis (Coastal plain yellowtops))
BDBM36181
PNG
(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Show SMILES [O-]C(=O)c1ccccc1
Show InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
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6.45E+4 -23.5n/an/an/an/an/a8.320



Istituto di Biostrutture e Bioimmagini-CNR



Assay Description
Inhibition constants of carboxylate inhibitors against F. bidentis CA I were determined by a stopped flow CO2 hydration assay at 20 °C.


J Enzyme Inhib Med Chem 29: 500-4 (2014)


Article DOI: 10.3109/14756366.2013.813942
BindingDB Entry DOI: 10.7270/Q2WD3ZGT
More data for this
Ligand-Target Pair
β-Carbonic anhydrase (CA1)


(Flaveria bidentis (Coastal plain yellowtops))
BDBM50257203
PNG
(CHEMBL449139 | sodium maleate)
Show SMILES [O-]C(=O)\C=C/C([O-])=O
Show InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1-
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7.32E+4 -23.2n/an/an/an/an/a8.320



Istituto di Biostrutture e Bioimmagini-CNR



Assay Description
Inhibition constants of carboxylate inhibitors against F. bidentis CA I were determined by a stopped flow CO2 hydration assay at 20 °C.


J Enzyme Inhib Med Chem 29: 500-4 (2014)


Article DOI: 10.3109/14756366.2013.813942
BindingDB Entry DOI: 10.7270/Q2WD3ZGT
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50159796
PNG
(2,3,5,6-F4-Benzoate | CHEMBL368444 | Sodium; 2,3,5...)
Show SMILES [O-]C(=O)c1c(F)c(F)cc(F)c1F
Show InChI InChI=1S/C7H2F4O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,(H,12,13)/p-1
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7.40E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem Lett 21: 2521-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.057
BindingDB Entry DOI: 10.7270/Q2X63N76
More data for this
Ligand-Target Pair
β-Carbonic anhydrase (CA1)


(Flaveria bidentis (Coastal plain yellowtops))
BDBM50159794
PNG
(CHEMBL1357 | SODIUM LACTATE | Sodium; 2-hydroxy-pr...)
Show SMILES CC(O)C([O-])=O
Show InChI InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1
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7.41E+4 -23.2n/an/an/an/an/a8.320



Istituto di Biostrutture e Bioimmagini-CNR



Assay Description
Inhibition constants of carboxylate inhibitors against F. bidentis CA I were determined by a stopped flow CO2 hydration assay at 20 °C.


J Enzyme Inhib Med Chem 29: 500-4 (2014)


Article DOI: 10.3109/14756366.2013.813942
BindingDB Entry DOI: 10.7270/Q2WD3ZGT
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50159796
PNG
(2,3,5,6-F4-Benzoate | CHEMBL368444 | Sodium; 2,3,5...)
Show SMILES [O-]C(=O)c1c(F)c(F)cc(F)c1F
Show InChI InChI=1S/C7H2F4O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,(H,12,13)/p-1
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7.45E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity against human cytosolic Carbonic anhydrase IV


Bioorg Med Chem Lett 15: 573-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.057
BindingDB Entry DOI: 10.7270/Q2TH8M6D
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM36181
PNG
(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Show SMILES [O-]C(=O)c1ccccc1
Show InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
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7.47E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity against human cytosolic Carbonic anhydrase IV


Bioorg Med Chem Lett 15: 573-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.057
BindingDB Entry DOI: 10.7270/Q2TH8M6D
More data for this
Ligand-Target Pair
β-Carbonic anhydrase (CA1)


(Flaveria bidentis (Coastal plain yellowtops))
BDBM36182
PNG
(CHEMBL509357 | pentanoate | valerate)
Show SMILES CCCCC([O-])=O
Show InChI InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1
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7.75E+4 -23.1n/an/an/an/an/a8.320



Istituto di Biostrutture e Bioimmagini-CNR



Assay Description
Inhibition constants of carboxylate inhibitors against F. bidentis CA I were determined by a stopped flow CO2 hydration assay at 20 °C.


J Enzyme Inhib Med Chem 29: 500-4 (2014)


Article DOI: 10.3109/14756366.2013.813942
BindingDB Entry DOI: 10.7270/Q2WD3ZGT
More data for this
Ligand-Target Pair
β-Carbonic anhydrase (CA1)


(Flaveria bidentis (Coastal plain yellowtops))
BDBM50079401
PNG
(CHEMBL62381 | Sodium butyrate | Sodium; butyrate |...)
Show SMILES CCCC([O-])=O
Show InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
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8.23E+4 -22.9n/an/an/an/an/a8.320



Istituto di Biostrutture e Bioimmagini-CNR



Assay Description
Inhibition constants of carboxylate inhibitors against F. bidentis CA I were determined by a stopped flow CO2 hydration assay at 20 °C.


J Enzyme Inhib Med Chem 29: 500-4 (2014)


Article DOI: 10.3109/14756366.2013.813942
BindingDB Entry DOI: 10.7270/Q2WD3ZGT
More data for this
Ligand-Target Pair
β-Carbonic anhydrase (CA1)


(Flaveria bidentis (Coastal plain yellowtops))
BDBM50257201
PNG
(CHEMBL500826 | sodium propionate)
Show SMILES CCC([O-])=O
Show InChI InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
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9.10E+4 -22.7n/an/an/an/an/a8.320



Istituto di Biostrutture e Bioimmagini-CNR



Assay Description
Inhibition constants of carboxylate inhibitors against F. bidentis CA I were determined by a stopped flow CO2 hydration assay at 20 °C.


J Enzyme Inhib Med Chem 29: 500-4 (2014)


Article DOI: 10.3109/14756366.2013.813942
BindingDB Entry DOI: 10.7270/Q2WD3ZGT
More data for this
Ligand-Target Pair
β-Carbonic anhydrase (CA1)


(Flaveria bidentis (Coastal plain yellowtops))
BDBM50159798
PNG
(CHEMBL182856 | Sodium; L-Malate)
Show SMILES OC(CC([O-])=O)C([O-])=O
Show InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2
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9.25E+4 -22.6n/an/an/an/an/a8.320



Istituto di Biostrutture e Bioimmagini-CNR



Assay Description
Inhibition constants of carboxylate inhibitors against F. bidentis CA I were determined by a stopped flow CO2 hydration assay at 20 °C.


J Enzyme Inhib Med Chem 29: 500-4 (2014)


Article DOI: 10.3109/14756366.2013.813942
BindingDB Entry DOI: 10.7270/Q2WD3ZGT
More data for this
Ligand-Target Pair
β-Carbonic anhydrase (CA1)


(Flaveria bidentis (Coastal plain yellowtops))
BDBM92964
PNG
(CHEMBL182928 | Oxalate)
Show SMILES [O-]C(=O)C([O-])=O
Show InChI InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2
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9.30E+4 -22.6n/an/an/an/an/a8.320



Istituto di Biostrutture e Bioimmagini-CNR



Assay Description
Inhibition constants of carboxylate inhibitors against F. bidentis CA I were determined by a stopped flow CO2 hydration assay at 20 °C.


J Enzyme Inhib Med Chem 29: 500-4 (2014)


Article DOI: 10.3109/14756366.2013.813942
BindingDB Entry DOI: 10.7270/Q2WD3ZGT
More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM36182
PNG
(CHEMBL509357 | pentanoate | valerate)
Show SMILES CCCCC([O-])=O
Show InChI InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1
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9.40E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans Nce103


Bioorg Med Chem 17: 2654-7 (2009)


Article DOI: 10.1016/j.bmc.2009.02.058
BindingDB Entry DOI: 10.7270/Q2TD9X8C
More data for this
Ligand-Target Pair
β-Carbonic anhydrase (CA1)


(Flaveria bidentis (Coastal plain yellowtops))
BDBM50159793
PNG
(CHEMBL1354 | Natriumazetat | SODIUM ACETATE ANHYDR...)
Show SMILES CC([O-])=O
Show InChI InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
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9.51E+4 -22.6n/an/an/an/an/a8.320



Istituto di Biostrutture e Bioimmagini-CNR



Assay Description
Inhibition constants of carboxylate inhibitors against F. bidentis CA I were determined by a stopped flow CO2 hydration assay at 20 °C.


J Enzyme Inhib Med Chem 29: 500-4 (2014)


Article DOI: 10.3109/14756366.2013.813942
BindingDB Entry DOI: 10.7270/Q2WD3ZGT
More data for this
Ligand-Target Pair
β-Carbonic anhydrase (CA1)


(Flaveria bidentis (Coastal plain yellowtops))
BDBM50155538
PNG
(CHEMBL183491 | Sodium; formate | sodium formate)
Show SMILES [O-]C=O
Show InChI InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1
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9.75E+4 -22.5n/an/an/an/an/a8.320



Istituto di Biostrutture e Bioimmagini-CNR



Assay Description
Inhibition constants of carboxylate inhibitors against F. bidentis CA I were determined by a stopped flow CO2 hydration assay at 20 °C.


J Enzyme Inhib Med Chem 29: 500-4 (2014)


Article DOI: 10.3109/14756366.2013.813942
BindingDB Entry DOI: 10.7270/Q2WD3ZGT
More data for this
Ligand-Target Pair
β-Carbonic anhydrase (CA1)


(Flaveria bidentis (Coastal plain yellowtops))
BDBM50159797
PNG
(CHEMBL359504 | Sodium; Malonate | sodium malonate)
Show SMILES [O-]C(=O)CC([O-])=O
Show InChI InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
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1.00E+5 -22.4n/an/an/an/an/a8.320



Istituto di Biostrutture e Bioimmagini-CNR



Assay Description
Inhibition constants of carboxylate inhibitors against F. bidentis CA I were determined by a stopped flow CO2 hydration assay at 20 °C.


J Enzyme Inhib Med Chem 29: 500-4 (2014)


Article DOI: 10.3109/14756366.2013.813942
BindingDB Entry DOI: 10.7270/Q2WD3ZGT
More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM50159792
PNG
(CHEMBL181886 | Natriumpyruvat | Pyruvate | pyruvic...)
Show SMILES CC(=O)C([O-])=O
Show InChI InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1
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1.06E+5n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans Nce103


Bioorg Med Chem 17: 2654-7 (2009)


Article DOI: 10.1016/j.bmc.2009.02.058
BindingDB Entry DOI: 10.7270/Q2TD9X8C
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50159793
PNG
(CHEMBL1354 | Natriumazetat | SODIUM ACETATE ANHYDR...)
Show SMILES CC([O-])=O
Show InChI InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
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1.30E+5n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase2


Bioorg Med Chem 17: 2654-7 (2009)


Article DOI: 10.1016/j.bmc.2009.02.058
BindingDB Entry DOI: 10.7270/Q2TD9X8C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50159793
PNG
(CHEMBL1354 | Natriumazetat | SODIUM ACETATE ANHYDR...)
Show SMILES CC([O-])=O
Show InChI InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
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1.30E+5n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity against human cytosolic Carbonic anhydrase II


Bioorg Med Chem Lett 15: 573-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.057
BindingDB Entry DOI: 10.7270/Q2TH8M6D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Solute carrier family 22 member 6


(Mus musculus)
BDBM36181
PNG
(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Show SMILES [O-]C(=O)c1ccccc1
Show InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
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2.53E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr


J Biol Chem 282: 23841-53 (2007)


Article DOI: 10.1074/jbc.M703467200
BindingDB Entry DOI: 10.7270/Q2W95B35
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM36182
PNG
(CHEMBL509357 | pentanoate | valerate)
Show SMILES CCCCC([O-])=O
Show InChI InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1
PDB
MMDB

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Article
PubMed
2.57E+5n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase2


Bioorg Med Chem 17: 2654-7 (2009)


Article DOI: 10.1016/j.bmc.2009.02.058
BindingDB Entry DOI: 10.7270/Q2TD9X8C
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50079401
PNG
(CHEMBL62381 | Sodium butyrate | Sodium; butyrate |...)
Show SMILES CCCC([O-])=O
Show InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
PDB
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PubMed
5.11E+5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem Lett 21: 2521-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.057
BindingDB Entry DOI: 10.7270/Q2X63N76
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50159793
PNG
(CHEMBL1354 | Natriumazetat | SODIUM ACETATE ANHYDR...)
Show SMILES CC([O-])=O
Show InChI InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
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PubMed
5.50E+5n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity against human cytosolic Carbonic anhydrase IV


Bioorg Med Chem Lett 15: 573-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.057
BindingDB Entry DOI: 10.7270/Q2TH8M6D
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 108 total )  |  Next  |  Last  >>

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 9 hits in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Methyl-accepting chemotaxis protein (McpS)

(Pseudomonas putida (Arthrobacter siderocapsulatus))
BDBM92494
JPEG
(Citrate | SODIUM CITRATE)
GoogleScholar
CHEBI
PC cid
PC sid
PDB
-22.217.6-393.96n/a20



CSIC





J Biol Chem 285: 23126-36 (2010)

BDBM4
JPEG
BDBM36182
JPEG
CHEBI
MMDB
PC cid
PC sid
PDB
CHEBI
PC cid
PC sid
PDB
-10.90.656-11.51.906.9025



NIST





J Phys Chem B 101: 87-100 (1997)

BDBM36127
JPEG
BDBM36181
JPEG
CHEBI
PC cid
PC sid
CHEBI
PC cid
PC sid
-10.8-3.19-7.651.896.9025



Japan Science and Technology Agency





J Am Chem Soc 124: 12361-71 (2002)

BDBM36127
JPEG
BDBM36181
JPEG
CHEBI
PC cid
PC sid
CHEBI
PC cid
PC sid
-10.7-3.10-7.621.876.9025



Japan Science and Technology Agency





J Am Chem Soc 124: 12361-71 (2002)

BDBM36127
JPEG
BDBM36181
JPEG
CHEBI
PC cid
PC sid
CHEBI
PC cid
PC sid
-10.5-2.80-7.661.846.9025



Japan Science and Technology Agency





J Am Chem Soc 124: 12361-71 (2002)

BDBM36127
JPEG
BDBM36181
JPEG
CHEBI
PC cid
PC sid
CHEBI
PC cid
PC sid
-10.3-2.42-7.921.816.9025



Japan Science and Technology Agency





J Am Chem Soc 124: 12361-71 (2002)

BDBM11
JPEG
BDBM36181
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
PC cid
PC sid
-6.863.64-10.51.206.9025



NIST





J Phys Chem B 101: 87-100 (1997)

BDBM4
JPEG
BDBM50079401
JPEG
CHEBI
MMDB
PC cid
PC sid
PDB
CHEBI
PC cid
PC sid
-6.304.29-10.61.106.9025



NIST





J Phys Chem B 101: 87-100 (1997)

BDBM11
JPEG
BDBM36182
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
PC cid
PC sid
PDB
-5.30-13.27.900.9196.9025



NIST





J Phys Chem B 101: 87-100 (1997)