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Compile Data Set for Download or QSAR

Found 12 hits of kd data for polymerid = 50001939   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Dihydropteroate synthase


(Escherichia coli (strain K12))		BDBM50031525
PNG
(CHEMBL3233211)
Show SMILES COc1ccccc1C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1
Show InChI InChI=1S/C14H13N5O3S/c1-22-9-5-3-2-4-7(9)8(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
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n/an/an/a 1.60E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis

J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
Dihydropteroate synthase


(Escherichia coli (strain K12))		BDBM50031522
PNG
(CHEMBL3233207)
Show SMILES COc1ccc(cc1)C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1
Show InChI InChI=1S/C14H13N5O3S/c1-22-8-4-2-7(3-5-8)9(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
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n/an/an/a 3.90E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis

J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydropteroate synthase


(Escherichia coli (strain K12))		BDBM50031523
PNG
(CHEMBL3233201)
Show SMILES Nc1nc2nc(SCC(=O)c3ccccc3)[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C13H11N5O2S/c14-12-16-10-9(11(20)18-12)15-13(17-10)21-6-8(19)7-4-2-1-3-5-7/h1-5H,6H2,(H4,14,15,16,17,18,20)
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n/an/an/a 3.90E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis

J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
Dihydropteroate synthase


(Escherichia coli (strain K12))		BDBM50031528
PNG
(CHEMBL3359160)
Show SMILES CC(=O)CSc1nc2c(nc(N)[nH]c2=O)[nH]1
Show InChI InChI=1S/C8H9N5O2S/c1-3(14)2-16-8-10-4-5(12-8)11-7(9)13-6(4)15/h2H2,1H3,(H4,9,10,11,12,13,15)
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n/an/an/a 7.80E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis

J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
Dihydropteroate synthase


(Escherichia coli (strain K12))		BDBM50031524
PNG
(CHEMBL3233212)
Show SMILES CC(Sc1nc2nc(N)[nH]c(=O)c2[nH]1)C(=O)c1ccccc1
Show InChI InChI=1S/C14H13N5O2S/c1-7(10(20)8-5-3-2-4-6-8)22-14-16-9-11(18-14)17-13(15)19-12(9)21/h2-7H,1H3,(H4,15,16,17,18,19,21)
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n/an/an/a 8.20E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis

J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
Dihydropteroate synthase


(Escherichia coli (strain K12))		BDBM50031526
PNG
(CHEMBL3359158)
Show SMILES Nc1nc2[nH]c(SCC(=O)c3ccc(cc3)-c3ccccc3)nc2c(=O)[nH]1
Show InChI InChI=1S/C19H15N5O2S/c20-18-22-16-15(17(26)24-18)21-19(23-16)27-10-14(25)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H4,20,21,22,23,24,26)
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n/an/an/a 8.40E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis

J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
Dihydropteroate synthase


(Escherichia coli (strain K12))		BDBM50031531
PNG
(CHEMBL3359162)
Show SMILES Nc1nc2[nH]c(SCc3ccccc3F)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10FN5OS/c13-7-4-2-1-3-6(7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
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n/an/an/a 8.50E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis

J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydropteroate synthase


(Escherichia coli (strain K12))		BDBM50031532
PNG
(CHEMBL3359163)
Show SMILES Nc1nc2[nH]c(SCc3ccccc3C(F)(F)F)nc2c(=O)[nH]1
Show InChI InChI=1S/C13H10F3N5OS/c14-13(15,16)7-4-2-1-3-6(7)5-23-12-18-8-9(20-12)19-11(17)21-10(8)22/h1-4H,5H2,(H4,17,18,19,20,21,22)
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n/an/an/a 9.74E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis

J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
Dihydropteroate synthase


(Escherichia coli (strain K12))		BDBM50031533
PNG
(CHEMBL3233202)
Show SMILES Nc1nc2nc(SCc3ccc(cc3)C#N)[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C13H10N6OS/c14-5-7-1-3-8(4-2-7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)
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n/an/an/a 1.23E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis

J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
Dihydropteroate synthase


(Escherichia coli (strain K12))		BDBM50031527
PNG
(CHEMBL3359159)
Show SMILES COc1ccc(CCSc2nc3c(nc(N)[nH]c3=O)[nH]2)cc1
Show InChI InChI=1S/C14H15N5O2S/c1-21-9-4-2-8(3-5-9)6-7-22-14-16-10-11(18-14)17-13(15)19-12(10)20/h2-5H,6-7H2,1H3,(H4,15,16,17,18,19,20)
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n/an/an/a 1.42E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis

J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
Dihydropteroate synthase


(Escherichia coli (strain K12))		BDBM50031529
PNG
(CHEMBL3359161)
Show SMILES Nc1nc2[nH]c(SCc3ccccc3)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H11N5OS/c13-11-15-9-8(10(18)17-11)14-12(16-9)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,13,14,15,16,17,18)
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n/an/an/a 4.39E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis

J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
Dihydropteroate synthase


(Escherichia coli (strain K12))		BDBM50108009
PNG
(2-Amino-8-mercapto-1,9-dihydro-purin-6-one | 2-ami...)
Show SMILES Nc1nc2[nH]c(=S)[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
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n/an/an/a 7.62E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis

J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair