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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 276.2
BDBM75610
Wt: 294.3
BDBM50361127
Wt: 242.2
BDBM50447917
Wt: 189.2
BDBM50447918
Wt: 290.3
BDBM50447916
Wt: 190.2
BDBM50447919
Wt: 242.2
BDBM50447920
Wt: 229.2
BDBM50447921
Wt: 245.3
BDBM50447922
Purchase
Wt: 188.2
BDBM50447923
Wt: 272.2
BDBM50447924
Wt: 286.2
BDBM50447930
Wt: 228.2
BDBM50447932
Purchase
Wt: 214.2
BDBM50447934
Purchase
Wt: 242.2
BDBM50447937
Displayed 1 to 15 (of 49 total )  |  Next  |  Last  >>

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

Found 21 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
Natural resistance-associated macrophage protein 2


(Homo sapiens)
BDBM50361127
PNG
(CHEMBL1933603)
Show SMILES Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1
Show InChI InChI=1S/C16H14N4O2/c1-11-14(15(21)18-12-7-3-2-4-8-12)16(22)20(19-11)13-9-5-6-10-17-13/h2-10,19H,1H3,(H,18,21)
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n/an/a 640n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method


Bioorg Med Chem Lett 22: 90-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.069
BindingDB Entry DOI: 10.7270/Q2RJ4JX6
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3


(Homo sapiens)
BDBM50361127
PNG
(CHEMBL1933603)
Show SMILES Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1
Show InChI InChI=1S/C16H14N4O2/c1-11-14(15(21)18-12-7-3-2-4-8-12)16(22)20(19-11)13-9-5-6-10-17-13/h2-10,19H,1H3,(H,18,21)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Hyogo University of Health Science

Curated by ChEMBL


Assay Description
Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis


Bioorg Med Chem Lett 24: 1071-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.008
BindingDB Entry DOI: 10.7270/Q2FF3TVD
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3


(Homo sapiens)
BDBM50447937
PNG
(CHEMBL3114980)
Show SMILES Cc1[nH]n(-c2nc3ccc(C)cc3[nH]2)c(=O)c1C
Show InChI InChI=1S/C13H14N4O/c1-7-4-5-10-11(6-7)15-13(14-10)17-12(18)8(2)9(3)16-17/h4-6,16H,1-3H3,(H,14,15)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Hyogo University of Health Science

Curated by ChEMBL


Assay Description
Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis


Bioorg Med Chem Lett 24: 1071-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.008
BindingDB Entry DOI: 10.7270/Q2FF3TVD
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3


(Homo sapiens)
BDBM50447934
PNG
(CHEMBL3114982)
Show SMILES Cc1cc(=O)n([nH]1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C11H10N4O/c1-7-6-10(16)15(14-7)11-12-8-4-2-3-5-9(8)13-11/h2-6,14H,1H3,(H,12,13)
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n/an/a 3.60E+3n/an/an/an/an/an/a



Hyogo University of Health Science

Curated by ChEMBL


Assay Description
Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis


Bioorg Med Chem Lett 24: 1071-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.008
BindingDB Entry DOI: 10.7270/Q2FF3TVD
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3


(Homo sapiens)
BDBM50447932
PNG
(CHEMBL3114973)
Show SMILES Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1C
Show InChI InChI=1S/C12H12N4O/c1-7-8(2)15-16(11(7)17)12-13-9-5-3-4-6-10(9)14-12/h3-6,15H,1-2H3,(H,13,14)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Hyogo University of Health Science

Curated by ChEMBL


Assay Description
Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis


Bioorg Med Chem Lett 24: 1071-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.008
BindingDB Entry DOI: 10.7270/Q2FF3TVD
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3


(Homo sapiens)
BDBM50447930
PNG
(CHEMBL3114985)
Show SMILES COC(=O)Cc1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O
Show InChI InChI=1S/C14H14N4O3/c1-8-9(7-12(19)21-2)13(20)18(17-8)14-15-10-5-3-4-6-11(10)16-14/h3-6,17H,7H2,1-2H3,(H,15,16)
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n/an/a 4.30E+3n/an/an/an/an/an/a



Hyogo University of Health Science

Curated by ChEMBL


Assay Description
Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis


Bioorg Med Chem Lett 24: 1071-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.008
BindingDB Entry DOI: 10.7270/Q2FF3TVD
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3


(Homo sapiens)
BDBM75610
PNG
(2-(1H-benzimidazol-2-yl)-5-phenyl-1H-pyrazol-3-one...)
Show SMILES O=c1cc([nH]n1-c1nc2ccccc2[nH]1)-c1ccccc1
Show InChI InChI=1S/C16H12N4O/c21-15-10-14(11-6-2-1-3-7-11)19-20(15)16-17-12-8-4-5-9-13(12)18-16/h1-10,19H,(H,17,18)
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n/an/a 7.20E+3n/an/an/an/an/an/a



Hyogo University of Health Science

Curated by ChEMBL


Assay Description
Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis


Bioorg Med Chem Lett 24: 1071-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.008
BindingDB Entry DOI: 10.7270/Q2FF3TVD
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3


(Homo sapiens)
BDBM50447923
PNG
(CHEMBL3114974)
Show SMILES Cc1[nH]n(-c2ccccc2)c(=O)c1C
Show InChI InChI=1S/C11H12N2O/c1-8-9(2)12-13(11(8)14)10-6-4-3-5-7-10/h3-7,12H,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hyogo University of Health Science

Curated by ChEMBL


Assay Description
Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis


Bioorg Med Chem Lett 24: 1071-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.008
BindingDB Entry DOI: 10.7270/Q2FF3TVD
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3


(Homo sapiens)
BDBM50447922
PNG
(CHEMBL3114975)
Show SMILES Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C
Show InChI InChI=1S/C12H11N3OS/c1-7-8(2)14-15(11(7)16)12-13-9-5-3-4-6-10(9)17-12/h3-6,14H,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hyogo University of Health Science

Curated by ChEMBL


Assay Description
Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis


Bioorg Med Chem Lett 24: 1071-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.008
BindingDB Entry DOI: 10.7270/Q2FF3TVD
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3


(Homo sapiens)
BDBM50447921
PNG
(CHEMBL3114976)
Show SMILES Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1C
Show InChI InChI=1S/C12H11N3O2/c1-7-8(2)14-15(11(7)16)12-13-9-5-3-4-6-10(9)17-12/h3-6,14H,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hyogo University of Health Science

Curated by ChEMBL


Assay Description
Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis


Bioorg Med Chem Lett 24: 1071-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.008
BindingDB Entry DOI: 10.7270/Q2FF3TVD
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3


(Homo sapiens)
BDBM50447919
PNG
(CHEMBL3114978)
Show SMILES Cc1[nH]n(-c2ncccn2)c(=O)c1C
Show InChI InChI=1S/C9H10N4O/c1-6-7(2)12-13(8(6)14)9-10-4-3-5-11-9/h3-5,12H,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hyogo University of Health Science

Curated by ChEMBL


Assay Description
Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis


Bioorg Med Chem Lett 24: 1071-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.008
BindingDB Entry DOI: 10.7270/Q2FF3TVD
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3


(Homo sapiens)
BDBM50447918
PNG
(CHEMBL3114979)
Show SMILES Cc1[nH]n(-c2ccccn2)c(=O)c1C
Show InChI InChI=1S/C10H11N3O/c1-7-8(2)12-13(10(7)14)9-5-3-4-6-11-9/h3-6,12H,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hyogo University of Health Science

Curated by ChEMBL


Assay Description
Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis


Bioorg Med Chem Lett 24: 1071-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.008
BindingDB Entry DOI: 10.7270/Q2FF3TVD
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3


(Homo sapiens)
BDBM50447917
PNG
(CHEMBL3114981)
Show SMILES Cc1[nH]n(-c2nc3c(C)cccc3[nH]2)c(=O)c1C
Show InChI InChI=1S/C13H14N4O/c1-7-5-4-6-10-11(7)15-13(14-10)17-12(18)8(2)9(3)16-17/h4-6,16H,1-3H3,(H,14,15)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hyogo University of Health Science

Curated by ChEMBL


Assay Description
Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis


Bioorg Med Chem Lett 24: 1071-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.008
BindingDB Entry DOI: 10.7270/Q2FF3TVD
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3


(Homo sapiens)
BDBM50447916
PNG
(CHEMBL3114987)
Show SMILES Cc1c([nH]n(-c2nc3ccccc3[nH]2)c1=O)-c1ccccc1
Show InChI InChI=1S/C17H14N4O/c1-11-15(12-7-3-2-4-8-12)20-21(16(11)22)17-18-13-9-5-6-10-14(13)19-17/h2-10,20H,1H3,(H,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hyogo University of Health Science

Curated by ChEMBL


Assay Description
Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis


Bioorg Med Chem Lett 24: 1071-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.008
BindingDB Entry DOI: 10.7270/Q2FF3TVD
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3


(Homo sapiens)
BDBM50447920
PNG
(CHEMBL3114977)
Show SMILES Cc1[nH]n(-c2nc3ccccc3n2C)c(=O)c1C
Show InChI InChI=1S/C13H14N4O/c1-8-9(2)15-17(12(8)18)13-14-10-6-4-5-7-11(10)16(13)3/h4-7,15H,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Hyogo University of Health Science

Curated by ChEMBL


Assay Description
Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis


Bioorg Med Chem Lett 24: 1071-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.008
BindingDB Entry DOI: 10.7270/Q2FF3TVD
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3


(Homo sapiens)
BDBM50447924
PNG
(CHEMBL3114986)
Show SMILES Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CC(O)=O
Show InChI InChI=1S/C13H12N4O3/c1-7-8(6-11(18)19)12(20)17(16-7)13-14-9-4-2-3-5-10(9)15-13/h2-5,16H,6H2,1H3,(H,14,15)(H,18,19)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Hyogo University of Health Science

Curated by ChEMBL


Assay Description
Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis


Bioorg Med Chem Lett 24: 1071-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.008
BindingDB Entry DOI: 10.7270/Q2FF3TVD
More data for this
Ligand-Target Pair
Alpi


(Rattus norvegicus (Rat))
BDBM75610
PNG
(2-(1H-benzimidazol-2-yl)-5-phenyl-1H-pyrazol-3-one...)
Show SMILES O=c1cc([nH]n1-c1nc2ccccc2[nH]1)-c1ccccc1
Show InChI InChI=1S/C16H12N4O/c21-15-10-14(11-6-2-1-3-7-11)19-20(15)16-17-12-8-4-5-9-13(12)18-16/h1-10,19H,(H,17,18)
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n/an/a 3.68E+4n/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/Q25Q4TJ1
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase


(Homo sapiens)
BDBM75610
PNG
(2-(1H-benzimidazol-2-yl)-5-phenyl-1H-pyrazol-3-one...)
Show SMILES O=c1cc([nH]n1-c1nc2ccccc2[nH]1)-c1ccccc1
Show InChI InChI=1S/C16H12N4O/c21-15-10-14(11-6-2-1-3-7-11)19-20(15)16-17-12-8-4-5-9-13(12)18-16/h1-10,19H,(H,17,18)
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n/an/an/an/a 1.48E+4n/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/Q2CF9NKD
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM75610
PNG
(2-(1H-benzimidazol-2-yl)-5-phenyl-1H-pyrazol-3-one...)
Show SMILES O=c1cc([nH]n1-c1nc2ccccc2[nH]1)-c1ccccc1
Show InChI InChI=1S/C16H12N4O/c21-15-10-14(11-6-2-1-3-7-11)19-20(15)16-17-12-8-4-5-9-13(12)18-16/h1-10,19H,(H,17,18)
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n/an/an/an/a 1.52E+4n/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/Q20Z71R6
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM75610
PNG
(2-(1H-benzimidazol-2-yl)-5-phenyl-1H-pyrazol-3-one...)
Show SMILES O=c1cc([nH]n1-c1nc2ccccc2[nH]1)-c1ccccc1
Show InChI InChI=1S/C16H12N4O/c21-15-10-14(11-6-2-1-3-7-11)19-20(15)16-17-12-8-4-5-9-13(12)18-16/h1-10,19H,(H,17,18)
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PC sid
UniChem

Similars

n/an/an/an/a 1.71E+4n/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/Q24Q7SF3
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase


(Homo sapiens)
BDBM75610
PNG
(2-(1H-benzimidazol-2-yl)-5-phenyl-1H-pyrazol-3-one...)
Show SMILES O=c1cc([nH]n1-c1nc2ccccc2[nH]1)-c1ccccc1
Show InChI InChI=1S/C16H12N4O/c21-15-10-14(11-6-2-1-3-7-11)19-20(15)16-17-12-8-4-5-9-13(12)18-16/h1-10,19H,(H,17,18)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

n/an/an/an/a 1.15E+4n/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/Q2ST7N9K
More data for this
Ligand-Target Pair