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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 257.3
BDBM50361100		Wt: 265.3
BDBM50361101		Wt: 252.2
BDBM50361102		Wt: 268.2
BDBM50361103		Wt: 263.2
BDBM50361110
Wt: 269.2
BDBM50361139		Wt: 251.2
BDBM50361140		Wt: 266.2
BDBM50361142		Wt: 276.2
BDBM50361137		Wt: 281.3
BDBM50361141
Wt: 290.3
BDBM50361146		Wt: 279.2
BDBM50361112		Wt: 288.3
BDBM50361118		Wt: 204.2
BDBM50553220		Wt: 254.3
BDBM50553221
Displayed 1 to 15 (of 52 total )  |  Next  |  Last  >>

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

Found 19 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 (Human))		BDBM50361137
PNG
(CHEMBL1933612)
Show SMILES Cc1[nH]n(-c2ccccn2)c(=O)c1-c1ccc(cc1)C#N
Show InChI InChI=1S/C16H12N4O/c1-11-15(13-7-5-12(10-17)6-8-13)16(21)20(19-11)14-4-2-3-9-18-14/h2-9,19H,1H3
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n/an/a 360n/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
Natural resistance-associated macrophage protein 2


(Homo sapiens (Human))		BDBM50361146
PNG
(CHEMBL1933775)
Show SMILES Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1-c1ccccc1
Show InChI InChI=1S/C17H14N4O/c1-11-15(12-7-3-2-4-8-12)16(22)21(20-11)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 520n/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
Natural resistance-associated macrophage protein 2


(Homo sapiens (Human))		BDBM50361118
PNG
(CHEMBL1933795)
Show SMILES O=c1c-2c(CCc3cc(ccc-23)C#N)[nH]n1-c1ccccn1
Show InChI InChI=1S/C17H12N4O/c18-10-11-4-6-13-12(9-11)5-7-14-16(13)17(22)21(20-14)15-3-1-2-8-19-15/h1-4,6,8-9,20H,5,7H2
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n/an/a 520n/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
Natural resistance-associated macrophage protein 2


(Homo sapiens (Human))		BDBM50361110
PNG
(CHEMBL1933787)
Show SMILES O=c1c-2c(CCc3ccccc-23)[nH]n1-c1ccccn1
Show InChI InChI=1S/C16H13N3O/c20-16-15-12-6-2-1-5-11(12)8-9-13(15)18-19(16)14-7-3-4-10-17-14/h1-7,10,18H,8-9H2
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n/an/a 830n/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
Lysine-specific demethylase 4E


(Homo sapiens (Human))		BDBM50361146
PNG
(CHEMBL1933775)
Show SMILES Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1-c1ccccc1
Show InChI InChI=1S/C17H14N4O/c1-11-15(12-7-3-2-4-8-12)16(22)21(20-11)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 900n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00680
BindingDB Entry DOI: 10.7270/Q2W95F76
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4E


(Homo sapiens (Human))		BDBM50361146
PNG
(CHEMBL1933775)
Show SMILES Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1-c1ccccc1
Show InChI InChI=1S/C17H14N4O/c1-11-15(12-7-3-2-4-8-12)16(22)21(20-11)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 900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00693
BindingDB Entry DOI: 10.7270/Q28D0130
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 2


(Homo sapiens (Human))		BDBM50361139
PNG
(CHEMBL1933614)
Show SMILES Cc1[nH]n(-c2ccccn2)c(=O)c1-c1ccc(F)cc1
Show InChI InChI=1S/C15H12FN3O/c1-10-14(11-5-7-12(16)8-6-11)15(20)19(18-10)13-4-2-3-9-17-13/h2-9,18H,1H3
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n/an/a 910n/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
Natural resistance-associated macrophage protein 2


(Homo sapiens (Human))		BDBM50361140
PNG
(CHEMBL1933615)
Show SMILES Cc1[nH]n(-c2ccccn2)c(=O)c1-c1ccccc1
Show InChI InChI=1S/C15H13N3O/c1-11-14(12-7-3-2-4-8-12)15(19)18(17-11)13-9-5-6-10-16-13/h2-10,17H,1H3
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n/an/a 1.70E+3n/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
Natural resistance-associated macrophage protein 2


(Homo sapiens (Human))		BDBM50361100
PNG
(CHEMBL1933777)
Show SMILES Cc1[nH]n(-c2nccs2)c(=O)c1-c1ccccc1
Show InChI InChI=1S/C13H11N3OS/c1-9-11(10-5-3-2-4-6-10)12(17)16(15-9)13-14-7-8-18-13/h2-8,15H,1H3
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n/an/a 2.19E+3n/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
Natural resistance-associated macrophage protein 2


(Homo sapiens (Human))		BDBM50361141
PNG
(CHEMBL1933770)
Show SMILES COc1ccc(cc1)-c1c(C)[nH]n(-c2ccccn2)c1=O
Show InChI InChI=1S/C16H15N3O2/c1-11-15(12-6-8-13(21-2)9-7-12)16(20)19(18-11)14-5-3-4-10-17-14/h3-10,18H,1-2H3
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n/an/a 2.82E+3n/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
Natural resistance-associated macrophage protein 2


(Homo sapiens (Human))		BDBM50361142
PNG
(CHEMBL1933771)
Show SMILES Cc1[nH]n(-c2ccccn2)c(=O)c1-c1ccc(N)cc1
Show InChI InChI=1S/C15H14N4O/c1-10-14(11-5-7-12(16)8-6-11)15(20)19(18-10)13-4-2-3-9-17-13/h2-9,18H,16H2,1H3
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n/an/a>5.00E+3n/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
Natural resistance-associated macrophage protein 2


(Homo sapiens (Human))		BDBM50361112
PNG
(CHEMBL1933789)
Show SMILES [O-][n+]1ccccc1-n1[nH]c2CCc3ccccc3-c2c1=O
Show InChI InChI=1S/C16H13N3O2/c20-16-15-12-6-2-1-5-11(12)8-9-13(15)17-19(16)14-7-3-4-10-18(14)21/h1-7,10,17H,8-9H2
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n/an/a>5.00E+3n/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
Natural resistance-associated macrophage protein 2


(Homo sapiens (Human))		BDBM50361103
PNG
(CHEMBL1933780)
Show SMILES Cc1[nH]n(-c2cc(O)cnn2)c(=O)c1-c1ccccc1
Show InChI InChI=1S/C14H12N4O2/c1-9-13(10-5-3-2-4-6-10)14(20)18(17-9)12-7-11(19)8-15-16-12/h2-8,17H,1H3,(H,16,19)
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n/an/a>5.00E+3n/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
Natural resistance-associated macrophage protein 2


(Homo sapiens (Human))		BDBM50361102
PNG
(CHEMBL1933779)
Show SMILES Cc1[nH]n(-c2ncccn2)c(=O)c1-c1ccccc1
Show InChI InChI=1S/C14H12N4O/c1-10-12(11-6-3-2-4-7-11)13(19)18(17-10)14-15-8-5-9-16-14/h2-9,17H,1H3
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n/an/a>5.00E+3n/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
Natural resistance-associated macrophage protein 2


(Homo sapiens (Human))		BDBM50361101
PNG
(CHEMBL1933778)
Show SMILES Cc1[nH]n(Cc2ccccn2)c(=O)c1-c1ccccc1
Show InChI InChI=1S/C16H15N3O/c1-12-15(13-7-3-2-4-8-13)16(20)19(18-12)11-14-9-5-6-10-17-14/h2-10,18H,11H2,1H3
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n/an/a>5.00E+3n/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
Natural resistance-associated macrophage protein 2


(Homo sapiens (Human))		BDBM50553221
PNG
(CHEMBL4783970)
Show SMILES NC(=N)SCc1cccc(CSC(N)=N)c1
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n/an/a 7.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human DMT1 expressed in HEK293 cells assessed as inhibition of radiolabeled 55Fe2+ uptake incubated for 1 hr by microplate scintillatio...

Citation and Details

Article DOI: 10.1039/d0md00085j
BindingDB Entry DOI: 10.7270/Q2J96B1J
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4E


(Homo sapiens (Human))		BDBM50361146
PNG
(CHEMBL1933775)
Show SMILES Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1-c1ccccc1
Show InChI InChI=1S/C17H14N4O/c1-11-15(12-7-3-2-4-8-12)16(22)21(20-11)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 1.30E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00693
BindingDB Entry DOI: 10.7270/Q28D0130
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 2


(Homo sapiens (Human))		BDBM50553220
PNG
(CHEMBL1348232)
Show SMILES Cc1cc(C)n(n1)-c1nc(C)cc(O)n1
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n/an/a 1.40E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human DMT1 expressed in HEK293 cells assessed as inhibition of radiolabeled 55Fe2+ uptake incubated for 1 hr by microplate scintillatio...

Citation and Details

Article DOI: 10.1039/d0md00085j
BindingDB Entry DOI: 10.7270/Q2J96B1J
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4E


(Homo sapiens (Human))		BDBM50361140
PNG
(CHEMBL1933615)
Show SMILES Cc1[nH]n(-c2ccccn2)c(=O)c1-c1ccccc1
Show InChI InChI=1S/C15H13N3O/c1-11-14(12-7-3-2-4-8-12)15(19)18(17-11)13-9-5-6-10-16-13/h2-10,17H,1H3
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n/an/a 7.40E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00693
BindingDB Entry DOI: 10.7270/Q28D0130
More data for this
Ligand-Target Pair