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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 165.1
BDBM18073
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Wt: 136.0
BDBM50004328
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Wt: 204.2
BDBM50241179
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Wt: 193.2
BDBM50320721
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Wt: 190.1
BDBM50322604
Wt: 247.3
BDBM50428400
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Wt: 242.2
BDBM50150070
Wt: 259.6
BDBM223071
Wt: 243.2
BDBM223073
Wt: 255.2
BDBM223074
Wt: 241.2
BDBM223075
Wt: 226.2
BDBM223078
Wt: 226.2
BDBM223079
Wt: 260.3
BDBM50150071
Wt: 258.2
BDBM50150089
Displayed 1 to 15 (of 84 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 90 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
Tissue non-specific alkaline phosphatase (TNAP)


(Bos taurus (Cattle))
BDBM50428400
PNG
(CA inhibitor, 2 | CHEMBL182659 | [(4-Methylphenyl)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3
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70n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectro...


Bioorg Med Chem 23: 2435-44 (2015)


Article DOI: 10.1016/j.bmc.2015.03.054
BindingDB Entry DOI: 10.7270/Q2WW7KC8
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase (IAP)


(Bos taurus (Cattle))
BDBM50322604
PNG
(2-mercaptophenylphosphonic acid | CHEMBL1173336)
Show SMILES OP(O)(=O)c1ccccc1S
Show InChI InChI=1S/C6H7O3PS/c7-10(8,9)5-3-1-2-4-6(5)11/h1-4,11H,(H2,7,8,9)
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210n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of bovine intestinal alkaline phosphatase


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50428400
PNG
(CA inhibitor, 2 | CHEMBL182659 | [(4-Methylphenyl)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3
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395n/an/an/an/an/an/an/an/a



Superacide et Chimie des syst£mes£ team-Universit£ de Poitiers

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1555-63 (2013)


Article DOI: 10.1016/j.bmc.2012.05.037
BindingDB Entry DOI: 10.7270/Q25H7HM8
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50428400
PNG
(CA inhibitor, 2 | CHEMBL182659 | [(4-Methylphenyl)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3
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395 -36.5n/an/an/an/an/a7.525



Ataturk University



Assay Description
An applied photophysics stopped flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 294-8 (2013)


Article DOI: 10.3109/14756366.2012.658788
BindingDB Entry DOI: 10.7270/Q2TH8KKX
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50428400
PNG
(CA inhibitor, 2 | CHEMBL182659 | [(4-Methylphenyl)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3
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419 -36.4n/an/an/an/an/a7.525



Ataturk University



Assay Description
An applied photophysics stopped flow instrument has been used for assaying the CA-catalyzed CO2 hydration activity [Khalifah et al., J. Biol. Chem., ...


J Enzyme Inhib Med Chem 28: 294-8 (2013)


Article DOI: 10.3109/14756366.2012.658788
BindingDB Entry DOI: 10.7270/Q2TH8KKX
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50428400
PNG
(CA inhibitor, 2 | CHEMBL182659 | [(4-Methylphenyl)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3
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419n/an/an/an/an/an/an/an/a



Superacide et Chimie des syst£mes£ team-Universit£ de Poitiers

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay


Bioorg Med Chem 21: 1555-63 (2013)


Article DOI: 10.1016/j.bmc.2012.05.037
BindingDB Entry DOI: 10.7270/Q25H7HM8
More data for this
Ligand-Target Pair
Voltage-gated calcium channel alpha2/delta subunit 1


(Mus musculus)
BDBM18073
PNG
((2S)-2-amino-3-phenylpropanoic acid | CHEMBL301523...)
Show SMILES N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
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980n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]L-leucine from alpha2delta containing calcium channel in murine brain


Bioorg Med Chem Lett 16: 1138-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.108
BindingDB Entry DOI: 10.7270/Q2XS5TXV
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50320721
PNG
(4-Amino-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol ...)
Show SMILES Nn1c(n[nH]c1=S)-c1ccncc1
Show InChI InChI=1S/C7H7N5S/c8-12-6(10-11-7(12)13)5-1-3-9-4-2-5/h1-4H,8H2,(H,11,13)
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1.01E+3n/an/an/an/an/an/an/an/a



King Saud University

Curated by ChEMBL


Assay Description
Inhibition of mashroom tyrosinase


Bioorg Med Chem 18: 4042-8 (2010)


Article DOI: 10.1016/j.bmc.2010.04.021
BindingDB Entry DOI: 10.7270/Q2FJ2GZ8
More data for this
Ligand-Target Pair
Tissue non-specific alkaline phosphatase (TNAP)


(Bos taurus (Cattle))
BDBM50241179
PNG
((S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiaz...)
Show SMILES C1CN2C[C@@H](N=C2S1)c1ccccc1
Show InChI InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
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1.81E+3n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectro...


Bioorg Med Chem 23: 2435-44 (2015)


Article DOI: 10.1016/j.bmc.2015.03.054
BindingDB Entry DOI: 10.7270/Q2WW7KC8
More data for this
Ligand-Target Pair
Beta-lactamase


(Aeromonas hydrophila)
BDBM50322604
PNG
(2-mercaptophenylphosphonic acid | CHEMBL1173336)
Show SMILES OP(O)(=O)c1ccccc1S
Show InChI InChI=1S/C6H7O3PS/c7-10(8,9)5-3-1-2-4-6(5)11/h1-4,11H,(H2,7,8,9)
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7.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Aeromonas hydrophila cphA


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Beta-lactamase L1


(Stenotrophomonas maltophilia)
BDBM50322604
PNG
(2-mercaptophenylphosphonic acid | CHEMBL1173336)
Show SMILES OP(O)(=O)c1ccccc1S
Show InChI InChI=1S/C6H7O3PS/c7-10(8,9)5-3-1-2-4-6(5)11/h1-4,11H,(H2,7,8,9)
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9.00E+3n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Beta-lactamase L1


(Stenotrophomonas maltophilia)
BDBM50322604
PNG
(2-mercaptophenylphosphonic acid | CHEMBL1173336)
Show SMILES OP(O)(=O)c1ccccc1S
Show InChI InChI=1S/C6H7O3PS/c7-10(8,9)5-3-1-2-4-6(5)11/h1-4,11H,(H2,7,8,9)
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1.20E+4n/an/an/an/an/an/an/an/a



University of Li£ge

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ chelator


J Med Chem 53: 4862-76 (2010)


Article DOI: 10.1021/jm100213c
BindingDB Entry DOI: 10.7270/Q2057G34
More data for this
Ligand-Target Pair
Carbonic anhydrase 3 (CA III)


(Bos taurus (Cattle))
BDBM50428400
PNG
(CA inhibitor, 2 | CHEMBL182659 | [(4-Methylphenyl)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3
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1.31E+4n/an/an/an/an/an/a7.4n/a



Ondokuz Mayis University



Assay Description
The CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25C using a s...


J Enzyme Inhib Med Chem 27: 845-8 (2012)


Article DOI: 10.3109/14756366.2011.621122
BindingDB Entry DOI: 10.7270/Q27P8X9X
More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM50428400
PNG
(CA inhibitor, 2 | CHEMBL182659 | [(4-Methylphenyl)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3
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1.35E+4n/an/an/an/an/an/a7.4n/a



Ondokuz Mayis University



Assay Description
The CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25C using a s...


J Enzyme Inhib Med Chem 27: 845-8 (2012)


Article DOI: 10.3109/14756366.2011.621122
BindingDB Entry DOI: 10.7270/Q27P8X9X
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50428400
PNG
(CA inhibitor, 2 | CHEMBL182659 | [(4-Methylphenyl)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3
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1.43E+4n/an/an/an/an/an/a7.4n/a



Ondokuz Mayis University



Assay Description
The CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25C using a s...


J Enzyme Inhib Med Chem 27: 845-8 (2012)


Article DOI: 10.3109/14756366.2011.621122
BindingDB Entry DOI: 10.7270/Q27P8X9X
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM50241179
PNG
((S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiaz...)
Show SMILES C1CN2C[C@@H](N=C2S1)c1ccccc1
Show InChI InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
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1.60E+4n/an/an/an/an/an/an/an/a



Institute for Medical Research

Curated by ChEMBL


Assay Description
Inhibition of TNSALP (unknown origin)


Bioorg Med Chem Lett 19: 222-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.107
BindingDB Entry DOI: 10.7270/Q2CR5T64
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM50241179
PNG
((S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiaz...)
Show SMILES C1CN2C[C@@H](N=C2S1)c1ccccc1
Show InChI InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
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1.60E+4n/an/an/an/an/an/a9.8n/a



Universit£ de Lyon

Curated by ChEMBL


Assay Description
Inhibition of human tissue non-specific alkaline phosphatase at pH 9.8


Bioorg Med Chem 17: 7290-300 (2009)


Article DOI: 10.1016/j.bmc.2009.08.048
BindingDB Entry DOI: 10.7270/Q2VM4CB4
More data for this
Ligand-Target Pair
L-type amino acid transporter 1


(Rattus norvegicus)
BDBM18073
PNG
((2S)-2-amino-3-phenylpropanoic acid | CHEMBL301523...)
Show SMILES N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
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5.50E+4n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of LAT1-mediated L-[14C]-leucine uptake in Sprague-Dawley rat brain by duel-labeled liquid scintillation counting


Bioorg Med Chem Lett 20: 3688-91 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.086
BindingDB Entry DOI: 10.7270/Q2HM58MR
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM50241179
PNG
((S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiaz...)
Show SMILES C1CN2C[C@@H](N=C2S1)c1ccccc1
Show InChI InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
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9.30E+4n/an/an/an/an/an/an/an/a



Universit£ Claude Bernard-Lyon 1

Curated by ChEMBL


Assay Description
Inhibition of recombinant TNAP


Bioorg Med Chem Lett 21: 2297-301 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.089
BindingDB Entry DOI: 10.7270/Q2V988CR
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50428400
PNG
(CA inhibitor, 2 | CHEMBL182659 | [(4-Methylphenyl)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3
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2.11E+5n/an/an/an/an/an/a7.4n/a



Ondokuz Mayis University



Assay Description
The CA activity was assayed by following the change in absorbance at 348 nm of 4-NPA to 4-nitrophenylate ion over a period of 3 min at 25C using a s...


J Enzyme Inhib Med Chem 27: 845-8 (2012)


Article DOI: 10.3109/14756366.2011.621122
BindingDB Entry DOI: 10.7270/Q27P8X9X
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50428400
PNG
(CA inhibitor, 2 | CHEMBL182659 | [(4-Methylphenyl)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3
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n/an/a 90n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of CA-9 (unknown origin) after 15 mins by CO2 hydration assay


Bioorg Med Chem Lett 24: 3422-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.086
BindingDB Entry DOI: 10.7270/Q20003Q8
More data for this
Ligand-Target Pair
Tissue non-specific alkaline phosphatase (TNAP)


(Bos taurus (Cattle))
BDBM50428400
PNG
(CA inhibitor, 2 | CHEMBL182659 | [(4-Methylphenyl)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3
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n/an/a 180n/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectro...


Bioorg Med Chem 23: 2435-44 (2015)


Article DOI: 10.1016/j.bmc.2015.03.054
BindingDB Entry DOI: 10.7270/Q2WW7KC8
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Homo sapiens (Human))
BDBM223079
PNG
((E)-N'-(Pyridin-3'-ylmethylene)isonicotino...)
Show SMILES O=C(N\N=C\c1cccnc1)c1ccncc1
Show InChI InChI=1S/C12H10N4O/c17-12(11-3-6-13-7-4-11)16-15-9-10-2-1-5-14-8-10/h1-9H,(H,16,17)/b15-9+
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n/an/a 210n/an/an/an/a7.437



Quaid-I-Azam University



Assay Description
The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM223074
PNG
((E)-N'-(4'-Methoxybenzylidene)isonicotinoh...)
Show SMILES COc1ccc(\C=N\NC(=O)c2ccncc2)cc1
Show InChI InChI=1S/C14H13N3O2/c1-19-13-4-2-11(3-5-13)10-16-17-14(18)12-6-8-15-9-7-12/h2-10H,1H3,(H,17,18)/b16-10+
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n/an/a 310n/an/an/an/a7.437



Quaid-I-Azam University



Assay Description
The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM223073
PNG
((E)-N'-(4'-Fluorobenzylidene)isonicotinohy...)
Show SMILES Fc1ccc(\C=N\NC(=O)c2ccncc2)cc1
Show InChI InChI=1S/C13H10FN3O/c14-12-3-1-10(2-4-12)9-16-17-13(18)11-5-7-15-8-6-11/h1-9H,(H,17,18)/b16-9+
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n/an/a 440n/an/an/an/a7.437



Quaid-I-Azam University



Assay Description
The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM223075
PNG
((E)-N'-(2'-hydroxybenzylidene)isonicotinoh...)
Show SMILES Oc1ccccc1\C=N\NC(=O)c1ccncc1
Show InChI InChI=1S/C13H11N3O2/c17-12-4-2-1-3-11(12)9-15-16-13(18)10-5-7-14-8-6-10/h1-9,17H,(H,16,18)/b15-9+
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n/an/a 450n/an/an/an/a7.437



Quaid-I-Azam University



Assay Description
The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Tissue non-specific alkaline phosphatase (TNAP)


(Bos taurus (Cattle))
BDBM223074
PNG
((E)-N'-(4'-Methoxybenzylidene)isonicotinoh...)
Show SMILES COc1ccc(\C=N\NC(=O)c2ccncc2)cc1
Show InChI InChI=1S/C14H13N3O2/c1-19-13-4-2-11(3-5-13)10-16-17-14(18)12-6-8-15-9-7-12/h2-10H,1H3,(H,17,18)/b16-10+
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Quaid-I-Azam University



Assay Description
The assay conditions were optimized with some changes in formerly reported spectrophotometric method. The composition of assay buffer of pH 9.8 was a...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase (IAP)


(Bos taurus (Cattle))
BDBM223071
PNG
((E)-N'-(4'-Chlorobenzylidene)isonicotinohy...)
Show SMILES Clc1ccc(\C=N\NC(=O)c2ccncc2)cc1
Show InChI InChI=1S/C13H10ClN3O/c14-12-3-1-10(2-4-12)9-16-17-13(18)11-5-7-15-8-6-11/h1-9H,(H,17,18)/b16-9+
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Quaid-I-Azam University



Assay Description
The assay conditions were optimized with some changes in formerly reported spectrophotometric method. The composition of assay buffer of pH 9.8 was a...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM223071
PNG
((E)-N'-(4'-Chlorobenzylidene)isonicotinohy...)
Show SMILES Clc1ccc(\C=N\NC(=O)c2ccncc2)cc1
Show InChI InChI=1S/C13H10ClN3O/c14-12-3-1-10(2-4-12)9-16-17-13(18)11-5-7-15-8-6-11/h1-9H,(H,17,18)/b16-9+
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Quaid-I-Azam University



Assay Description
The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Homo sapiens (Human))
BDBM223075
PNG
((E)-N'-(2'-hydroxybenzylidene)isonicotinoh...)
Show SMILES Oc1ccccc1\C=N\NC(=O)c1ccncc1
Show InChI InChI=1S/C13H11N3O2/c17-12-4-2-1-3-11(12)9-15-16-13(18)10-5-7-14-8-6-10/h1-9,17H,(H,16,18)/b15-9+
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n/an/a 1.34E+3n/an/an/an/a7.437



Quaid-I-Azam University



Assay Description
The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase (IAP)


(Bos taurus (Cattle))
BDBM223075
PNG
((E)-N'-(2'-hydroxybenzylidene)isonicotinoh...)
Show SMILES Oc1ccccc1\C=N\NC(=O)c1ccncc1
Show InChI InChI=1S/C13H11N3O2/c17-12-4-2-1-3-11(12)9-15-16-13(18)10-5-7-14-8-6-10/h1-9,17H,(H,16,18)/b15-9+
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n/an/a 1.44E+3n/an/an/an/a9.837



Quaid-I-Azam University



Assay Description
The assay conditions were optimized with some changes in formerly reported spectrophotometric method. The composition of assay buffer of pH 9.8 was a...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase (IAP)


(Bos taurus (Cattle))
BDBM223079
PNG
((E)-N'-(Pyridin-3'-ylmethylene)isonicotino...)
Show SMILES O=C(N\N=C\c1cccnc1)c1ccncc1
Show InChI InChI=1S/C12H10N4O/c17-12(11-3-6-13-7-4-11)16-15-9-10-2-1-5-14-8-10/h1-9H,(H,16,17)/b15-9+
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Quaid-I-Azam University



Assay Description
The assay conditions were optimized with some changes in formerly reported spectrophotometric method. The composition of assay buffer of pH 9.8 was a...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Homo sapiens (Human))
BDBM223071
PNG
((E)-N'-(4'-Chlorobenzylidene)isonicotinohy...)
Show SMILES Clc1ccc(\C=N\NC(=O)c2ccncc2)cc1
Show InChI InChI=1S/C13H10ClN3O/c14-12-3-1-10(2-4-12)9-16-17-13(18)11-5-7-15-8-6-11/h1-9H,(H,17,18)/b16-9+
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n/an/a 1.67E+3n/an/an/an/a7.437



Quaid-I-Azam University



Assay Description
The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase (IAP)


(Bos taurus (Cattle))
BDBM223074
PNG
((E)-N'-(4'-Methoxybenzylidene)isonicotinoh...)
Show SMILES COc1ccc(\C=N\NC(=O)c2ccncc2)cc1
Show InChI InChI=1S/C14H13N3O2/c1-19-13-4-2-11(3-5-13)10-16-17-14(18)12-6-8-15-9-7-12/h2-10H,1H3,(H,17,18)/b16-10+
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Quaid-I-Azam University



Assay Description
The assay conditions were optimized with some changes in formerly reported spectrophotometric method. The composition of assay buffer of pH 9.8 was a...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Homo sapiens (Human))
BDBM223078
PNG
((E)-N'-(Pyridin-4'-ylmethylene)isonicotino...)
Show SMILES O=C(N\N=C\c1ccncc1)c1ccncc1
Show InChI InChI=1S/C12H10N4O/c17-12(11-3-7-14-8-4-11)16-15-9-10-1-5-13-6-2-10/h1-9H,(H,16,17)/b15-9+
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n/an/a 2.12E+3n/an/an/an/a7.437



Quaid-I-Azam University



Assay Description
The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Tissue non-specific alkaline phosphatase (TNAP)


(Bos taurus (Cattle))
BDBM223073
PNG
((E)-N'-(4'-Fluorobenzylidene)isonicotinohy...)
Show SMILES Fc1ccc(\C=N\NC(=O)c2ccncc2)cc1
Show InChI InChI=1S/C13H10FN3O/c14-12-3-1-10(2-4-12)9-16-17-13(18)11-5-7-15-8-6-11/h1-9H,(H,17,18)/b16-9+
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Quaid-I-Azam University



Assay Description
The assay conditions were optimized with some changes in formerly reported spectrophotometric method. The composition of assay buffer of pH 9.8 was a...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase (IAP)


(Bos taurus (Cattle))
BDBM50004328
PNG
(CHEBI:63036 | POTASSIUM PHOSPHATE, MONOBASIC)
Show SMILES [K+].OP(O)([O-])=O
Show InChI InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1
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n/an/a 2.41E+3n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of calf intestinal alkaline phosphatase using p-nitrophenyl phosphate as substrate preincubated for 10 mins before substrate addition afte...


Eur J Med Chem 78: 167-77 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.046
BindingDB Entry DOI: 10.7270/Q2F76F32
More data for this
Ligand-Target Pair
Tissue non-specific alkaline phosphatase (TNAP)


(Bos taurus (Cattle))
BDBM223079
PNG
((E)-N'-(Pyridin-3'-ylmethylene)isonicotino...)
Show SMILES O=C(N\N=C\c1cccnc1)c1ccncc1
Show InChI InChI=1S/C12H10N4O/c17-12(11-3-6-13-7-4-11)16-15-9-10-2-1-5-14-8-10/h1-9H,(H,16,17)/b15-9+
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Quaid-I-Azam University



Assay Description
The assay conditions were optimized with some changes in formerly reported spectrophotometric method. The composition of assay buffer of pH 9.8 was a...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase (IAP)


(Bos taurus (Cattle))
BDBM223078
PNG
((E)-N'-(Pyridin-4'-ylmethylene)isonicotino...)
Show SMILES O=C(N\N=C\c1ccncc1)c1ccncc1
Show InChI InChI=1S/C12H10N4O/c17-12(11-3-7-14-8-4-11)16-15-9-10-1-5-13-6-2-10/h1-9H,(H,16,17)/b15-9+
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Quaid-I-Azam University



Assay Description
The assay conditions were optimized with some changes in formerly reported spectrophotometric method. The composition of assay buffer of pH 9.8 was a...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM223078
PNG
((E)-N'-(Pyridin-4'-ylmethylene)isonicotino...)
Show SMILES O=C(N\N=C\c1ccncc1)c1ccncc1
Show InChI InChI=1S/C12H10N4O/c17-12(11-3-7-14-8-4-11)16-15-9-10-1-5-13-6-2-10/h1-9H,(H,16,17)/b15-9+
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Quaid-I-Azam University



Assay Description
The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Rattus norvegicus (Rat))
BDBM223079
PNG
((E)-N'-(Pyridin-3'-ylmethylene)isonicotino...)
Show SMILES O=C(N\N=C\c1cccnc1)c1ccncc1
Show InChI InChI=1S/C12H10N4O/c17-12(11-3-6-13-7-4-11)16-15-9-10-2-1-5-14-8-10/h1-9H,(H,16,17)/b15-9+
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Quaid-I-Azam University



Assay Description
The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase (IAP)


(Bos taurus (Cattle))
BDBM50320721
PNG
(4-Amino-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol ...)
Show SMILES Nn1c(n[nH]c1=S)-c1ccncc1
Show InChI InChI=1S/C7H7N5S/c8-12-6(10-11-7(12)13)5-1-3-9-4-2-5/h1-4H,8H2,(H,11,13)
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n/an/a 4.43E+3n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of calf intestinal alkaline phosphatase using p-nitrophenyl phosphate as substrate preincubated for 10 mins before substrate addition afte...


Eur J Med Chem 78: 167-77 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.046
BindingDB Entry DOI: 10.7270/Q2F76F32
More data for this
Ligand-Target Pair
Phospholipase A-2-activating protein


(Homo sapiens)
BDBM18073
PNG
((2S)-2-amino-3-phenylpropanoic acid | CHEMBL301523...)
Show SMILES N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PLAP by analogous luminescence assay


Bioorg Med Chem 18: 573-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.012
BindingDB Entry DOI: 10.7270/Q24T6JHR
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase


(Homo sapiens)
BDBM50241179
PNG
((S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiaz...)
Show SMILES C1CN2C[C@@H](N=C2S1)c1ccccc1
Show InChI InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
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Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of IAP by analogous luminescence assay


Bioorg Med Chem 18: 573-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.012
BindingDB Entry DOI: 10.7270/Q24T6JHR
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM50241179
PNG
((S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiaz...)
Show SMILES C1CN2C[C@@H](N=C2S1)c1ccccc1
Show InChI InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TNAP by analogous luminescence assay


Bioorg Med Chem 18: 573-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.012
BindingDB Entry DOI: 10.7270/Q24T6JHR
More data for this
Ligand-Target Pair
Phospholipase A-2-activating protein


(Homo sapiens)
BDBM50241179
PNG
((S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiaz...)
Show SMILES C1CN2C[C@@H](N=C2S1)c1ccccc1
Show InChI InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
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KEGG

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PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PLAP by analogous luminescence assay


Bioorg Med Chem 18: 573-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.012
BindingDB Entry DOI: 10.7270/Q24T6JHR
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase


(Homo sapiens)
BDBM18073
PNG
((2S)-2-amino-3-phenylpropanoic acid | CHEMBL301523...)
Show SMILES N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of IAP by analogous luminescence assay


Bioorg Med Chem 18: 573-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.012
BindingDB Entry DOI: 10.7270/Q24T6JHR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM18073
PNG
((2S)-2-amino-3-phenylpropanoic acid | CHEMBL301523...)
Show SMILES N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TNAP by analogous luminescence assay


Bioorg Med Chem 18: 573-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.012
BindingDB Entry DOI: 10.7270/Q24T6JHR
More data for this
Ligand-Target Pair
Ecto-5'-nucleotidase (e5'NT)


(Homo sapiens (Human))
BDBM223073
PNG
((E)-N'-(4'-Fluorobenzylidene)isonicotinohy...)
Show SMILES Fc1ccc(\C=N\NC(=O)c2ccncc2)cc1
Show InChI InChI=1S/C13H10FN3O/c14-12-3-1-10(2-4-12)9-16-17-13(18)11-5-7-15-8-6-11/h1-9H,(H,17,18)/b16-9+
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n/an/a 6.76E+3n/an/an/an/a7.437



Quaid-I-Azam University



Assay Description
The enzymatic assay of both human and rat ecto-5'-nucleotidase were performed with slight modifications in the previously described method. The stock...


Chem Biol Drug Des 89: 365-370 (2017)


Article DOI: 10.1111/cbdd.12861
BindingDB Entry DOI: 10.7270/Q2F47N10
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50428400
PNG
(CA inhibitor, 2 | CHEMBL182659 | [(4-Methylphenyl)...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3
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n/an/a 8.44E+3n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of CA-12 (unknown origin) after 15 mins by CO2 hydration assay


Bioorg Med Chem Lett 24: 3422-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.086
BindingDB Entry DOI: 10.7270/Q20003Q8
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 90 total )  |  Next  |  Last  >>

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

Found 2 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
BDBM4
JPEG
BDBM18073
JPEG
CHEBI
MMDB
PC cid
PC sid
PDB
CHEBI
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KEGG
MMDB
PC cid
PC sid
PDB
-5.206.86-120.9035.0125



NIST





J Phys Chem 98: 10282-10288 (1994)

BDBM11
JPEG
BDBM18073
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
CHEBI
DrugBank
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MMDB
PC cid
PC sid
PDB
-38.94-120.4775.0125



NIST





J Phys Chem 98: 10282-10288 (1994)