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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 376.4
BDBM50387722		Wt: 376.4
BDBM50387723		Wt: 344.4
BDBM50387726		Wt: 328.4
BDBM50387727		Wt: 360.5
BDBM50387728
Wt: 356.4
BDBM50387729		Wt: 360.5
BDBM50387730		Wt: 356.4
BDBM50387731		Wt: 376.5
BDBM50387732		Wt: 355.4
BDBM50387733
Wt: 362.4
BDBM50387734		Wt: 362.5
BDBM50387741		Wt: 376.5
BDBM50387748		Wt: 359.5
BDBM50387758		Wt: 346.4
BDBM50387759
Displayed 1 to 15 (of 48 total )  |  Next  |  Last  >>

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

Found 18 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))		BDBM50387726
PNG
(CHEMBL2058878)
Show SMILES NC(=N)SCc1cccc2c1oc1c(CSC(N)=N)cccc21
Show InChI InChI=1S/C16H16N4OS2/c17-15(18)22-7-9-3-1-5-11-12-6-2-4-10(8-23-16(19)20)14(12)21-13(9)11/h1-6H,7-8H2,(H3,17,18)(H3,19,20)
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 1.40E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of human DMT1 expressed in HEK293T cells by measuring inhibition of radiolabeled-55Fe2+ uptake by Dixon plot analysis

Citation and Details

Article DOI: 10.1039/d0md00085j
BindingDB Entry DOI: 10.7270/Q2J96B1J
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 2


(Homo sapiens (Human))		BDBM50387726
PNG
(CHEMBL2058878)
Show SMILES NC(=N)SCc1cccc2c1oc1c(CSC(N)=N)cccc21
Show InChI InChI=1S/C16H16N4OS2/c17-15(18)22-7-9-3-1-5-11-12-6-2-4-10(8-23-16(19)20)14(12)21-13(9)11/h1-6H,7-8H2,(H3,17,18)(H3,19,20)
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n/an/a 140n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human DMT1 expressed in Xenopus oocytes assessed as inhibition of channel currents at -50 mV holding potential by two-electrode voltage...

Citation and Details

Article DOI: 10.1039/d0md00085j
BindingDB Entry DOI: 10.7270/Q2J96B1J
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 2


(Homo sapiens (Human))		BDBM50387726
PNG
(CHEMBL2058878)
Show SMILES NC(=N)SCc1cccc2c1oc1c(CSC(N)=N)cccc21
Show InChI InChI=1S/C16H16N4OS2/c17-15(18)22-7-9-3-1-5-11-12-6-2-4-10(8-23-16(19)20)14(12)21-13(9)11/h1-6H,7-8H2,(H3,17,18)(H3,19,20)
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n/an/a 1.76E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human DMT1 expressed in HEK293T cells assessed as inhibition of radiolabeled 55Fe2+ uptake preincubated with compound for 5 mins follow...

Citation and Details

Article DOI: 10.1039/d0md00085j
BindingDB Entry DOI: 10.7270/Q2J96B1J
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 1


(Homo sapiens (Human))		BDBM50387723
PNG
(CHEMBL2058630)
Show SMILES NC(=N)SCc1ccccc1C(=O)c1cc(F)ccc1CSC(N)=N
Show InChI InChI=1S/C17H17FN4OS2/c18-12-6-5-11(9-25-17(21)22)14(7-12)15(23)13-4-2-1-3-10(13)8-24-16(19)20/h1-7H,8-9H2,(H3,19,20)(H3,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of NRAMP1 expressed in CHO cells

Bioorg Med Chem Lett 22: 5108-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.129
BindingDB Entry DOI: 10.7270/Q2QN67TM
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 1


(Homo sapiens (Human))		BDBM50387726
PNG
(CHEMBL2058878)
Show SMILES NC(=N)SCc1cccc2c1oc1c(CSC(N)=N)cccc21
Show InChI InChI=1S/C16H16N4OS2/c17-15(18)22-7-9-3-1-5-11-12-6-2-4-10(8-23-16(19)20)14(12)21-13(9)11/h1-6H,7-8H2,(H3,17,18)(H3,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of NRAMP1 expressed in CHO cells

Bioorg Med Chem Lett 22: 5108-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.129
BindingDB Entry DOI: 10.7270/Q2QN67TM
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 1


(Homo sapiens (Human))		BDBM50387727
PNG
(CHEMBL2058879)
Show SMILES NC(=N)SCc1cccc2-c3cccc(CSC(N)=N)c3-c12
Show InChI InChI=1S/C16H16N4S2/c17-15(18)21-7-9-3-1-5-11-12-6-2-4-10(8-22-16(19)20)14(12)13(9)11/h1-6H,7-8H2,(H3,17,18)(H3,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of NRAMP1 expressed in CHO cells

Bioorg Med Chem Lett 22: 5108-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.129
BindingDB Entry DOI: 10.7270/Q2QN67TM
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 1


(Homo sapiens (Human))		BDBM50387728
PNG
(CHEMBL2058880)
Show SMILES NC(=N)SCc1cccc2c1sc1c(CSC(N)=N)cccc21
Show InChI InChI=1S/C16H16N4S3/c17-15(18)21-7-9-3-1-5-11-12-6-2-4-10(8-22-16(19)20)14(12)23-13(9)11/h1-6H,7-8H2,(H3,17,18)(H3,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of NRAMP1 expressed in CHO cells

Bioorg Med Chem Lett 22: 5108-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.129
BindingDB Entry DOI: 10.7270/Q2QN67TM
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 1


(Homo sapiens (Human))		BDBM50387729
PNG
(CHEMBL2058881)
Show SMILES NC(=N)SCc1cccc2-c3cccc(CSC(N)=N)c3C(=O)c12
Show InChI InChI=1S/C17H16N4OS2/c18-16(19)23-7-9-3-1-5-11-12-6-2-4-10(8-24-17(20)21)14(12)15(22)13(9)11/h1-6H,7-8H2,(H3,18,19)(H3,20,21)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of NRAMP1 expressed in CHO cells

Bioorg Med Chem Lett 22: 5108-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.129
BindingDB Entry DOI: 10.7270/Q2QN67TM
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 1


(Homo sapiens (Human))		BDBM50387730
PNG
(CHEMBL2058882)
Show SMILES NC(=N)SCc1cccc2sc3cccc(CSC(N)=N)c3c12
Show InChI InChI=1S/C16H16N4S3/c17-15(18)21-7-9-3-1-5-11-13(9)14-10(8-22-16(19)20)4-2-6-12(14)23-11/h1-6H,7-8H2,(H3,17,18)(H3,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of NRAMP1 expressed in CHO cells

Bioorg Med Chem Lett 22: 5108-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.129
BindingDB Entry DOI: 10.7270/Q2QN67TM
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 1


(Homo sapiens (Human))		BDBM50387731
PNG
(CHEMBL2058883)
Show SMILES NC(=N)SCc1cccc2C(=O)c3cccc(CSC(N)=N)c3-c12
Show InChI InChI=1S/C17H16N4OS2/c18-16(19)23-7-9-3-1-5-11-13(9)14-10(8-24-17(20)21)4-2-6-12(14)15(11)22/h1-6H,7-8H2,(H3,18,19)(H3,20,21)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of NRAMP1 expressed in CHO cells

Bioorg Med Chem Lett 22: 5108-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.129
BindingDB Entry DOI: 10.7270/Q2QN67TM
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 1


(Homo sapiens (Human))		BDBM50387732
PNG
(CHEMBL2058884)
Show SMILES NC(=N)SCc1cccc2Sc3cccc(CSC(N)=N)c3Oc12
Show InChI InChI=1S/C16H16N4OS3/c17-15(18)22-7-9-3-1-5-11-13(9)21-14-10(8-23-16(19)20)4-2-6-12(14)24-11/h1-6H,7-8H2,(H3,17,18)(H3,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of NRAMP1 expressed in CHO cells

Bioorg Med Chem Lett 22: 5108-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.129
BindingDB Entry DOI: 10.7270/Q2QN67TM
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 1


(Homo sapiens (Human))		BDBM50387733
PNG
(CHEMBL2058885)
Show SMILES NC(=N)SCc1cccc2cc3cccc(CSC(N)=N)c3nc12
Show InChI InChI=1S/C17H17N5S2/c18-16(19)23-8-12-5-1-3-10-7-11-4-2-6-13(9-24-17(20)21)15(11)22-14(10)12/h1-7H,8-9H2,(H3,18,19)(H3,20,21)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of NRAMP1 expressed in CHO cells

Bioorg Med Chem Lett 22: 5108-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.129
BindingDB Entry DOI: 10.7270/Q2QN67TM
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 1


(Homo sapiens (Human))		BDBM50387734
PNG
(CHEMBL2058886)
Show SMILES NC(=N)SCc1cccc2c1oc1c(CSC(N)=N)cc(F)cc21
Show InChI InChI=1S/C16H15FN4OS2/c17-10-4-9(7-24-16(20)21)14-12(5-10)11-3-1-2-8(13(11)22-14)6-23-15(18)19/h1-5H,6-7H2,(H3,18,19)(H3,20,21)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of NRAMP1 expressed in CHO cells

Bioorg Med Chem Lett 22: 5108-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.129
BindingDB Entry DOI: 10.7270/Q2QN67TM
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 1


(Homo sapiens (Human))		BDBM50387741
PNG
(CHEMBL2058360)
Show SMILES NC(=N)SCc1ccccc1Sc1ccccc1CSC(N)=N
Show InChI InChI=1S/C16H18N4S3/c17-15(18)21-9-11-5-1-3-7-13(11)23-14-8-4-2-6-12(14)10-22-16(19)20/h1-8H,9-10H2,(H3,17,18)(H3,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of NRAMP1 expressed in CHO cells

Bioorg Med Chem Lett 22: 5108-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.129
BindingDB Entry DOI: 10.7270/Q2QN67TM
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 1


(Homo sapiens (Human))		BDBM50387722
PNG
(CHEMBL2058629)
Show SMILES NC(=N)SCc1ccccc1C(=O)c1ccc(F)cc1CSC(N)=N
Show InChI InChI=1S/C17H17FN4OS2/c18-12-5-6-14(11(7-12)9-25-17(21)22)15(23)13-4-2-1-3-10(13)8-24-16(19)20/h1-7H,8-9H2,(H3,19,20)(H3,21,22)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of NRAMP1 expressed in CHO cells

Bioorg Med Chem Lett 22: 5108-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.129
BindingDB Entry DOI: 10.7270/Q2QN67TM
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 1


(Homo sapiens (Human))		BDBM50387759
PNG
(CHEMBL2058620)
Show SMILES NC(=N)SCc1ccccc1Oc1ccccc1CSC(N)=N
Show InChI InChI=1S/C16H18N4OS2/c17-15(18)22-9-11-5-1-3-7-13(11)21-14-8-4-2-6-12(14)10-23-16(19)20/h1-8H,9-10H2,(H3,17,18)(H3,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of NRAMP1 expressed in CHO cells

Bioorg Med Chem Lett 22: 5108-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.129
BindingDB Entry DOI: 10.7270/Q2QN67TM
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 1


(Homo sapiens (Human))		BDBM50387748
PNG
(CHEMBL2058608)
Show SMILES Cc1ccc(Sc2ccccc2CSC(N)=N)c(CSC(N)=N)c1
Show InChI InChI=1S/C17H20N4S3/c1-11-6-7-15(13(8-11)10-23-17(20)21)24-14-5-3-2-4-12(14)9-22-16(18)19/h2-8H,9-10H2,1H3,(H3,18,19)(H3,20,21)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of NRAMP1 expressed in CHO cells

Bioorg Med Chem Lett 22: 5108-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.129
BindingDB Entry DOI: 10.7270/Q2QN67TM
More data for this
Ligand-Target Pair
Natural resistance-associated macrophage protein 1


(Homo sapiens (Human))		BDBM50387758
PNG
(CHEMBL2058619)
Show SMILES CN(c1ccccc1CSC(N)=N)c1ccccc1CSC(N)=N
Show InChI InChI=1S/C17H21N5S2/c1-22(14-8-4-2-6-12(14)10-23-16(18)19)15-9-5-3-7-13(15)11-24-17(20)21/h2-9H,10-11H2,1H3,(H3,18,19)(H3,20,21)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of NRAMP1 expressed in CHO cells

Bioorg Med Chem Lett 22: 5108-13 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.129
BindingDB Entry DOI: 10.7270/Q2QN67TM
More data for this
Ligand-Target Pair