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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 186.1
BDBM4339
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Wt: 178.2
BDBM45980
Wt: 191.2
BDBM46040
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Wt: 166.1
BDBM50570
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Wt: 168.1
BDBM52946
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Wt: 184.1
BDBM65301
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Wt: 172.1
BDBM50080274
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Wt: 188.1
BDBM50131861
Wt: 96.0
BDBM50131862
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Wt: 124.0
BDBM50131864
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Wt: 112.0
BDBM50131869
Wt: 154.1
BDBM50131870
Wt: 158.1
BDBM50131871
Wt: 168.1
BDBM50252093
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Wt: 190.1
BDBM50404869
Displayed 1 to 15 (of 883 total )  |  Next  |  Last  >>

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

Found 67 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 2


(Homo sapiens (human))
BDBM50131862
PNG
(CHEMBL122938 | methylphosphonic acid)
Show SMILES CP(O)(O)=O
Show InChI InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)
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98n/an/an/an/an/an/an/an/a



Université Montpellier II

Curated by ChEMBL


Assay Description
Binding affinity towards human cytosolic carbonic anhydrase II


Bioorg Med Chem Lett 15: 1683-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.049
BindingDB Entry DOI: 10.7270/Q2NC60PJ
More data for this
Ligand-Target Pair
PTK2B protein tyrosine kinase 2 beta (PTK2B)


(Homo sapiens (Human))
BDBM4339
PNG
((3,4-Dihydroxybenzylidene)malononitrile | 2-[(3,4-...)
Show SMILES Oc1ccc(C=C(C#N)C#N)cc1O
Show InChI InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
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162n/an/an/an/an/an/an/an/a



Sandia National Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PYK2 by ESI-MS analysis


J Med Chem 55: 1926-39 (2012)


Article DOI: 10.1021/jm200979x
BindingDB Entry DOI: 10.7270/Q2R212DQ
More data for this
Ligand-Target Pair
Procollagen-proline,2-oxoglutarate-4-dioxygenase


(Gallus gallus (Chicken))
BDBM52946
PNG
(2-(3,4-dihydroxyphenyl)acetic acid | 2-[3,4-bis(ox...)
Show SMILES OC(=O)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
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9.00E+3n/an/an/an/an/an/an/an/a



University of Oulu



Assay Description
Inhibition assay using procollagen-prolin, 2-oxoglutarate 4-dioxygenase.


J Biol Chem 261: 7819-23 (1986)


BindingDB Entry DOI: 10.7270/Q2SJ1J6Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (human))
BDBM4339
PNG
((3,4-Dihydroxybenzylidene)malononitrile | 2-[(3,4-...)
Show SMILES Oc1ccc(C=C(C#N)C#N)cc1O
Show InChI InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
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>1.00E+4n/an/an/an/an/an/an/an/a



Sandia National Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ZAP70 using EEEEYEEEE as substrate by ESI-MS analysis


J Med Chem 55: 1926-39 (2012)


Article DOI: 10.1021/jm200979x
BindingDB Entry DOI: 10.7270/Q2R212DQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM4339
PNG
((3,4-Dihydroxybenzylidene)malononitrile | 2-[(3,4-...)
Show SMILES Oc1ccc(C=C(C#N)C#N)cc1O
Show InChI InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
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1.10E+4 -28.0 3.50E+4n/an/an/an/a7.622



Hebrew University of Jerusalem



Assay Description
The activity of EGFR, preactivated with EGF, is measured by its ability to transfer terminal phosphate from [gamma-32P]ATP to poly(GAT) substrate.


J Med Chem 32: 2344-52 (1989)


Article DOI: 10.1021/jm00130a020
BindingDB Entry DOI: 10.7270/Q2G44NHF
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM50131871
PNG
(CHEMBL122097 | Methylsulfanylmethyl-phosphonothioi...)
Show SMILES CSCP(O)(O)=S
Show InChI InChI=1S/C2H7O2PS2/c1-7-2-5(3,4)6/h2H2,1H3,(H2,3,4,6)
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4.00E+4n/an/an/an/an/an/an/an/a



Utah State University

Curated by ChEMBL


Assay Description
Inhibition of Human Placental alkaline Phosphatase (PLAP)


J Med Chem 46: 3703-8 (2003)


Article DOI: 10.1021/jm030106f
BindingDB Entry DOI: 10.7270/Q2MG7NXN
More data for this
Ligand-Target Pair
Carbonic Anhydrase VA


(Homo sapiens (human))
BDBM50131862
PNG
(CHEMBL122938 | methylphosphonic acid)
Show SMILES CP(O)(O)=O
Show InChI InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)
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1.10E+5n/an/an/an/an/an/an/an/a



Université Montpellier II

Curated by ChEMBL


Assay Description
Binding affinity towards recombinant human mitochondrial carbonic anhydrase V


Bioorg Med Chem Lett 15: 1683-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.049
BindingDB Entry DOI: 10.7270/Q2NC60PJ
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM50131861
PNG
(Benzyl-phosphonothioic acid | CHEMBL123163)
Show SMILES OP(O)(=S)Cc1ccccc1
Show InChI InChI=1S/C7H9O2PS/c8-10(9,11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,11)
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2.00E+5n/an/an/an/an/an/an/an/a



Utah State University

Curated by ChEMBL


Assay Description
Inhibition of Human Placental alkaline Phosphatase (PLAP)


J Med Chem 46: 3703-8 (2003)


Article DOI: 10.1021/jm030106f
BindingDB Entry DOI: 10.7270/Q2MG7NXN
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50131862
PNG
(CHEMBL122938 | methylphosphonic acid)
Show SMILES CP(O)(O)=O
Show InChI InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)
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3.10E+5n/an/an/an/an/an/an/an/a



Université Montpellier II

Curated by ChEMBL


Assay Description
Binding affinity towards human membrane associated carbonic anhydrase IV


Bioorg Med Chem Lett 15: 1683-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.049
BindingDB Entry DOI: 10.7270/Q2NC60PJ
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Enterobacteria phage lambda)
BDBM50131861
PNG
(Benzyl-phosphonothioic acid | CHEMBL123163)
Show SMILES OP(O)(=S)Cc1ccccc1
Show InChI InChI=1S/C7H9O2PS/c8-10(9,11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,11)
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5.70E+5n/an/an/an/an/an/an/an/a



Utah State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Serine/Threonine Protein Phosphatase (Lamda protein phosphatase)


J Med Chem 46: 3703-8 (2003)


Article DOI: 10.1021/jm030106f
BindingDB Entry DOI: 10.7270/Q2MG7NXN
More data for this
Ligand-Target Pair
Alkaline phosphatase placental type


(Homo sapiens)
BDBM50080274
PNG
(Benzyl-phosphonic acid | CHEMBL299737 | Phenyl-met...)
Show SMILES OP(O)(=O)Cc1ccccc1
Show InChI InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
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5.80E+5n/an/an/an/an/an/an/an/a



University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of human placental alkaline phosphatase using p-nitrophenyl phosphate substrate


Bioorg Med Chem 23: 4462-71 (2015)


Article DOI: 10.1016/j.bmc.2015.06.017
BindingDB Entry DOI: 10.7270/Q2R78GZ7
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM50080274
PNG
(Benzyl-phosphonic acid | CHEMBL299737 | Phenyl-met...)
Show SMILES OP(O)(=O)Cc1ccccc1
Show InChI InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
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5.80E+5n/an/an/an/an/an/an/an/a



Utah State University

Curated by ChEMBL


Assay Description
Inhibition of Human Placental alkaline Phosphatase (PLAP)


J Med Chem 46: 3703-8 (2003)


Article DOI: 10.1021/jm030106f
BindingDB Entry DOI: 10.7270/Q2MG7NXN
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM50131870
PNG
(Butyl-phosphonothioic acid | CHEMBL331046)
Show SMILES CCCCP(O)(O)=S
Show InChI InChI=1S/C4H11O2PS/c1-2-3-4-7(5,6)8/h2-4H2,1H3,(H2,5,6,8)
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6.00E+5n/an/an/an/an/an/an/an/a



Utah State University

Curated by ChEMBL


Assay Description
Inhibition of Human Placental alkaline Phosphatase (PLAP)


J Med Chem 46: 3703-8 (2003)


Article DOI: 10.1021/jm030106f
BindingDB Entry DOI: 10.7270/Q2MG7NXN
More data for this
Ligand-Target Pair
Alkaline phosphatase tissue-nonspecific


(Rattus norvegicus)
BDBM50131864
PNG
(CHEMBL125296 | Propyl-phosphonic acid)
Show SMILES CCCP(O)(O)=O
Show InChI InChI=1S/C3H9O3P/c1-2-3-7(4,5)6/h2-3H2,1H3,(H2,4,5,6)
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6.10E+5n/an/an/an/an/an/an/an/a



Utah State University

Curated by ChEMBL


Assay Description
Inhibitory activity against E. coli Alkaline Phosphatase


J Med Chem 46: 3703-8 (2003)


Article DOI: 10.1021/jm030106f
BindingDB Entry DOI: 10.7270/Q2MG7NXN
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Enterobacteria phage lambda)
BDBM50131862
PNG
(CHEMBL122938 | methylphosphonic acid)
Show SMILES CP(O)(O)=O
Show InChI InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)
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1.01E+6n/an/an/an/an/an/an/an/a



Utah State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Serine/Threonine Protein Phosphatase (Lamda protein phosphatase)


J Med Chem 46: 3703-8 (2003)


Article DOI: 10.1021/jm030106f
BindingDB Entry DOI: 10.7270/Q2MG7NXN
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Enterobacteria phage lambda)
BDBM50131871
PNG
(CHEMBL122097 | Methylsulfanylmethyl-phosphonothioi...)
Show SMILES CSCP(O)(O)=S
Show InChI InChI=1S/C2H7O2PS2/c1-7-2-5(3,4)6/h2H2,1H3,(H2,3,4,6)
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1.20E+6n/an/an/an/an/an/an/an/a



Utah State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Serine/Threonine Protein Phosphatase (Lamda protein phosphatase)


J Med Chem 46: 3703-8 (2003)


Article DOI: 10.1021/jm030106f
BindingDB Entry DOI: 10.7270/Q2MG7NXN
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50131862
PNG
(CHEMBL122938 | methylphosphonic acid)
Show SMILES CP(O)(O)=O
Show InChI InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)
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1.26E+6n/an/an/an/an/an/an/an/a



Université Montpellier II

Curated by ChEMBL


Assay Description
Binding affinity owards recombinant human transmembrane carbonic anhydrase IX


Bioorg Med Chem Lett 15: 1683-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.049
BindingDB Entry DOI: 10.7270/Q2NC60PJ
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3


(Bos taurus)
BDBM50080274
PNG
(Benzyl-phosphonic acid | CHEMBL299737 | Phenyl-met...)
Show SMILES OP(O)(=O)Cc1ccccc1
Show InChI InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
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1.40E+6n/an/an/an/an/an/an/an/a



University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of bovine intestinal 5'-nucleotide phosphodiesterase using 4-nitrophenyl phenylphosphonate substrate by spectrophotometry


Bioorg Med Chem 23: 4462-71 (2015)


Article DOI: 10.1016/j.bmc.2015.06.017
BindingDB Entry DOI: 10.7270/Q2R78GZ7
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM50131864
PNG
(CHEMBL125296 | Propyl-phosphonic acid)
Show SMILES CCCP(O)(O)=O
Show InChI InChI=1S/C3H9O3P/c1-2-3-7(4,5)6/h2-3H2,1H3,(H2,4,5,6)
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1.55E+6n/an/an/an/an/an/an/an/a



Utah State University

Curated by ChEMBL


Assay Description
Inhibition of Human Placental alkaline Phosphatase (PLAP)


J Med Chem 46: 3703-8 (2003)


Article DOI: 10.1021/jm030106f
BindingDB Entry DOI: 10.7270/Q2MG7NXN
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50080274
PNG
(Benzyl-phosphonic acid | CHEMBL299737 | Phenyl-met...)
Show SMILES OP(O)(=O)Cc1ccccc1
Show InChI InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
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3.00E+6n/an/an/an/an/an/an/an/a



University of Campinas

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using nPP substrate


Bioorg Med Chem 23: 4462-71 (2015)


Article DOI: 10.1016/j.bmc.2015.06.017
BindingDB Entry DOI: 10.7270/Q2R78GZ7
More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM50080274
PNG
(Benzyl-phosphonic acid | CHEMBL299737 | Phenyl-met...)
Show SMILES OP(O)(=O)Cc1ccccc1
Show InChI InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
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3.60E+6n/an/an/an/an/an/a7.5n/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition constant against Mandelate racemase from Pseudomonas putida at pH 7.5


Bioorg Med Chem Lett 13: 2041-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00311-1
BindingDB Entry DOI: 10.7270/Q2XP75HB
More data for this
Ligand-Target Pair
Protein tyrosine phosphatase receptor type C-associated protein


(Homo sapiens)
BDBM50131869
PNG
(CHEMBL122577 | Methyl-phosphonothioic acid)
Show SMILES CP(O)(O)=S
Show InChI InChI=1S/CH5O2PS/c1-4(2,3)5/h1H3,(H2,2,3,5)
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7.00E+6n/an/an/an/an/an/an/an/a



Utah State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Tyrosine phosphatase from Yersinia (Yop protein)


J Med Chem 46: 3703-8 (2003)


Article DOI: 10.1021/jm030106f
BindingDB Entry DOI: 10.7270/Q2MG7NXN
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM50131862
PNG
(CHEMBL122938 | methylphosphonic acid)
Show SMILES CP(O)(O)=O
Show InChI InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)
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1.10E+7n/an/an/an/an/an/an/an/a



Utah State University

Curated by ChEMBL


Assay Description
Inhibition of Human Placental alkaline Phosphatase (PLAP)


J Med Chem 46: 3703-8 (2003)


Article DOI: 10.1021/jm030106f
BindingDB Entry DOI: 10.7270/Q2MG7NXN
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Enterobacteria phage lambda)
BDBM50131869
PNG
(CHEMBL122577 | Methyl-phosphonothioic acid)
Show SMILES CP(O)(O)=S
Show InChI InChI=1S/CH5O2PS/c1-4(2,3)5/h1H3,(H2,2,3,5)
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1.70E+7n/an/an/an/an/an/an/an/a



Utah State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Serine/Threonine Protein Phosphatase (Lamda protein phosphatase)


J Med Chem 46: 3703-8 (2003)


Article DOI: 10.1021/jm030106f
BindingDB Entry DOI: 10.7270/Q2MG7NXN
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM50131869
PNG
(CHEMBL122577 | Methyl-phosphonothioic acid)
Show SMILES CP(O)(O)=S
Show InChI InChI=1S/CH5O2PS/c1-4(2,3)5/h1H3,(H2,2,3,5)
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1.90E+7n/an/an/an/an/an/an/an/a



Utah State University

Curated by ChEMBL


Assay Description
Inhibition of Human Placental alkaline Phosphatase (PLAP)


J Med Chem 46: 3703-8 (2003)


Article DOI: 10.1021/jm030106f
BindingDB Entry DOI: 10.7270/Q2MG7NXN
More data for this
Ligand-Target Pair
Serine/threonine-protein phosphatase


(Enterobacteria phage lambda)
BDBM50131870
PNG
(Butyl-phosphonothioic acid | CHEMBL331046)
Show SMILES CCCCP(O)(O)=S
Show InChI InChI=1S/C4H11O2PS/c1-2-3-4-7(5,6)8/h2-4H2,1H3,(H2,5,6,8)
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2.00E+7n/an/an/an/an/an/an/an/a



Utah State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Serine/Threonine Protein Phosphatase (Lamda protein phosphatase)


J Med Chem 46: 3703-8 (2003)


Article DOI: 10.1021/jm030106f
BindingDB Entry DOI: 10.7270/Q2MG7NXN
More data for this
Ligand-Target Pair
Protein tyrosine phosphatase receptor type C-associated protein


(Homo sapiens)
BDBM50131862
PNG
(CHEMBL122938 | methylphosphonic acid)
Show SMILES CP(O)(O)=O
Show InChI InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)
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3.00E+7n/an/an/an/an/an/an/an/a



Utah State University

Curated by ChEMBL


Assay Description
Inhibitory activity against Tyrosine phosphatase from Yersinia (Yop protein)


J Med Chem 46: 3703-8 (2003)


Article DOI: 10.1021/jm030106f
BindingDB Entry DOI: 10.7270/Q2MG7NXN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50252093
PNG
(6-hydroxybenzo[d][1,3]oxathiol-2-one | CHEMBL44268...)
Show SMILES Oc1ccc2sc(=O)oc2c1
Show InChI InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
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n/an/a 1.77E+3n/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 assessed as activity of carbonic anhydrase 2 esterase activity against 4-nitrophenyl acetate


Bioorg Med Chem Lett 18: 3938-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.024
BindingDB Entry DOI: 10.7270/Q2ZW1KQ3
More data for this
Ligand-Target Pair
Alpi


(Rattus norvegicus (Rat))
BDBM50252093
PNG
(6-hydroxybenzo[d][1,3]oxathiol-2-one | CHEMBL44268...)
Show SMILES Oc1ccc2sc(=O)oc2c1
Show InChI InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
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n/an/a 2.59E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB809V
More data for this
Ligand-Target Pair
Alpi


(Rattus norvegicus (Rat))
BDBM52946
PNG
(2-(3,4-dihydroxyphenyl)acetic acid | 2-[3,4-bis(ox...)
Show SMILES OC(=O)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
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n/an/a 4.17E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB809V
More data for this
Ligand-Target Pair
Alpi


(Rattus norvegicus (Rat))
BDBM4339
PNG
((3,4-Dihydroxybenzylidene)malononitrile | 2-[(3,4-...)
Show SMILES Oc1ccc(C=C(C#N)C#N)cc1O
Show InChI InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
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n/an/a 4.22E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB809V
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50570
PNG
(1-(4-hydroxyphenyl)-3-oxidanyl-propan-1-one | 3-hy...)
Show SMILES OCCC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2
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n/an/a 5.16E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50252093
PNG
(6-hydroxybenzo[d][1,3]oxathiol-2-one | CHEMBL44268...)
Show SMILES Oc1ccc2sc(=O)oc2c1
Show InChI InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
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n/an/a 9.57E+3n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50252093
PNG
(6-hydroxybenzo[d][1,3]oxathiol-2-one | CHEMBL44268...)
Show SMILES Oc1ccc2sc(=O)oc2c1
Show InChI InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
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n/an/a 9.77E+3n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as substrate by fluorescence spectrophotometry


Bioorg Med Chem Lett 26: 1200-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.034
BindingDB Entry DOI: 10.7270/Q2154JWF
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM4339
PNG
((3,4-Dihydroxybenzylidene)malononitrile | 2-[(3,4-...)
Show SMILES Oc1ccc(C=C(C#N)C#N)cc1O
Show InChI InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
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n/an/a 9.97E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2H130G1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50570
PNG
(1-(4-hydroxyphenyl)-3-oxidanyl-propan-1-one | 3-hy...)
Show SMILES OCCC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2
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n/an/a 1.19E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2RB736G
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM45980
PNG
(3,6,6-trimethyl-5,7-dihydro-2H-indazol-4-one | MLS...)
Show SMILES Cc1[nH]nc2CC(C)(C)CC(=O)c12
Show InChI InChI=1S/C10H14N2O/c1-6-9-7(12-11-6)4-10(2,3)5-8(9)13/h4-5H2,1-3H3,(H,11,12)
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n/an/a 1.99E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CR5RRG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM4339
PNG
((3,4-Dihydroxybenzylidene)malononitrile | 2-[(3,4-...)
Show SMILES Oc1ccc(C=C(C#N)C#N)cc1O
Show InChI InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
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n/an/a 4.00E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of EGFR autophosphorylation


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM4339
PNG
((3,4-Dihydroxybenzylidene)malononitrile | 2-[(3,4-...)
Show SMILES Oc1ccc(C=C(C#N)C#N)cc1O
Show InChI InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
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n/an/a 7.06E+4n/an/an/an/an/an/a



University of the West of Scotland

Curated by ChEMBL


Assay Description
Inhibition of aromatase


Bioorg Med Chem Lett 19: 4698-701 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.070
BindingDB Entry DOI: 10.7270/Q29K4B72
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM46040
PNG
(5-spiro[1,3-benzodioxole-2,1'-cyclopentane]amine;h...)
Show SMILES Nc1ccc2OC3(CCCC3)Oc2c1
Show InChI InChI=1S/C11H13NO2/c12-8-3-4-9-10(7-8)14-11(13-9)5-1-2-6-11/h3-4,7H,1-2,5-6,12H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CR5RRG
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM46040
PNG
(5-spiro[1,3-benzodioxole-2,1'-cyclopentane]amine;h...)
Show SMILES Nc1ccc2OC3(CCCC3)Oc2c1
Show InChI InChI=1S/C11H13NO2/c12-8-3-4-9-10(7-8)14-11(13-9)5-1-2-6-11/h3-4,7H,1-2,5-6,12H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29S1PG8
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM50570
PNG
(1-(4-hydroxyphenyl)-3-oxidanyl-propan-1-one | 3-hy...)
Show SMILES OCCC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2H130G1
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM45980
PNG
(3,6,6-trimethyl-5,7-dihydro-2H-indazol-4-one | MLS...)
Show SMILES Cc1[nH]nc2CC(C)(C)CC(=O)c12
Show InChI InChI=1S/C10H14N2O/c1-6-9-7(12-11-6)4-10(2,3)5-8(9)13/h4-5H2,1-3H3,(H,11,12)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29S1PG8
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM52946
PNG
(2-(3,4-dihydroxyphenyl)acetic acid | 2-[3,4-bis(ox...)
Show SMILES OC(=O)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2H130G1
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM50252093
PNG
(6-hydroxybenzo[d][1,3]oxathiol-2-one | CHEMBL44268...)
Show SMILES Oc1ccc2sc(=O)oc2c1
Show InChI InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2H130G1
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM4339
PNG
((3,4-Dihydroxybenzylidene)malononitrile | 2-[(3,4-...)
Show SMILES Oc1ccc(C=C(C#N)C#N)cc1O
Show InChI InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2NS0SCW
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase


(Homo sapiens)
BDBM4339
PNG
((3,4-Dihydroxybenzylidene)malononitrile | 2-[(3,4-...)
Show SMILES Oc1ccc(C=C(C#N)C#N)cc1O
Show InChI InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2X63KDM
More data for this
Ligand-Target Pair
Alpi


(Rattus norvegicus (Rat))
BDBM50570
PNG
(1-(4-hydroxyphenyl)-3-oxidanyl-propan-1-one | 3-hy...)
Show SMILES OCCC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DB809V
More data for this
Ligand-Target Pair
Prostatic acid phosphatase


(Homo sapiens)
BDBM50080274
PNG
(Benzyl-phosphonic acid | CHEMBL299737 | Phenyl-met...)
Show SMILES OP(O)(=O)Cc1ccccc1
Show InChI InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
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Article
n/an/a>5.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human prostatic acid phosphatase was determined as inhibition of the hydrolysis of tyrosine phosphate


Bioorg Med Chem Lett 6: 311-314 (1996)


Article DOI: 10.1016/0960-894X(96)00018-2
BindingDB Entry DOI: 10.7270/Q21R6QGR
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM50404869
PNG
(CHEMBL165564)
Show SMILES OC(=O)c1ccc2nccc(=O)n2c1
Show InChI InChI=1S/C9H6N2O3/c12-8-3-4-10-7-2-1-6(9(13)14)5-11(7)8/h1-5H,(H,13,14)
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n/an/a>1.00E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
50% inhibition of human placental alkaline phosphatase in the presence of 10 mM p-nitrophenyl phosphate as substrate


J Med Chem 25: 742-5 (1982)


Article DOI: 10.1021/jm00348a025
BindingDB Entry DOI: 10.7270/Q20G3MBH
More data for this
Ligand-Target Pair
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