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Compile Data Set for Download or QSAR

Found 45 hits with Last Name = 'junop' and Initial = 'ms'   
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
Dihydrofolate reductase


(Escherichia coli)		BDBM18049
PNG
(3-({[(4-{[(carbamimidamidomethanimidoyl)sulfanyl]m...)
Show SMILES Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N
Show InChI InChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)
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 11.5 -45.3n/an/an/an/an/a7.525



University of Prince Edward Island



Assay Description
The oxidation of NADPH was monitored at 340 nm using a Molecular Devices SpectraMax Plus 96-well microtiter plate reading spectrophotometer. Plots we...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Escherichia coli)		BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 3n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Escherichia coli)		BDBM18049
PNG
(3-({[(4-{[(carbamimidamidomethanimidoyl)sulfanyl]m...)
Show SMILES Cc1cc(CSC(=N)NC(N)=N)c(C)cc1CSC(=N)NC(N)=N
Show InChI InChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)
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n/an/a 75n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Escherichia coli)		BDBM18067
PNG
(3-({[(3-{[(carbamimidamidomethanimidoyl)sulfanyl]m...)
Show SMILES NC(=N)NC(=N)SCc1cccc(CSC(=N)NC(N)=N)c1
Show InChI InChI=1S/C12H18N8S2/c13-9(14)19-11(17)21-5-7-2-1-3-8(4-7)6-22-12(18)20-10(15)16/h1-4H,5-6H2,(H5,13,14,17,19)(H5,15,16,18,20)
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n/an/a 75n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370860
PNG
(CHEMBL219268)
Show SMILES NNC(=O)CNC(=O)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C10H10F3N3O2/c11-10(12,13)7-4-2-1-3-6(7)9(18)15-5-8(17)16-14/h1-4H,5,14H2,(H,15,18)(H,16,17)
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n/an/a 79n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
D-beta-D-heptose 7-phosphate kinase


(Burkholderia cepacia (strain J2315 / LMG 16656) (B...)		BDBM50425038
PNG
(CHEMBL2312560)
Show SMILES OC(=O)COc1ccc2sc(CNc3nncc(n3)-c3c(Cl)cccc3Cl)nc2c1
Show InChI InChI=1S/C19H13Cl2N5O3S/c20-11-2-1-3-12(21)18(11)14-7-23-26-19(25-14)22-8-16-24-13-6-10(29-9-17(27)28)4-5-15(13)30-16/h1-7H,8-9H2,(H,27,28)(H,22,25,26)
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n/an/a 230n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Burkholderia cenocepacia HldA assessed as ATP depletion after 30 mins by luminescence assay

J Med Chem 56: 1405-17 (2013)


Article DOI: 10.1021/jm301483h
BindingDB Entry DOI: 10.7270/Q2W95BG3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370870
PNG
(CHEMBL218090)
Show SMILES Cc1ccccc1NC(=O)C(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C11H9F6NO/c1-6-4-2-3-5-7(6)18-9(19)8(10(12,13)14)11(15,16)17/h2-5,8H,1H3,(H,18,19)
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n/an/a 280n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370869
PNG
(CHEMBL220764)
Show SMILES [O-][N+](=O)c1ccc2c(c1)[c-](N=[OH+])c1cc(cc(C(=O)OCc3ccccc3Br)c21)[N+]([O-])=O
Show InChI InChI=1S/C21H11BrN3O7/c22-18-4-2-1-3-11(18)10-32-21(26)17-9-13(25(30)31)8-16-19(17)14-6-5-12(24(28)29)7-15(14)20(16)23-27/h1-9H,10H2/q-1/p+1
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n/an/a 530n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370861
PNG
(CHEMBL221848)
Show SMILES COc1c(F)cc(C(=O)NCC(=O)NN)c(F)c1F
Show InChI InChI=1S/C10H10F3N3O3/c1-19-9-5(11)2-4(7(12)8(9)13)10(18)15-3-6(17)16-14/h2H,3,14H2,1H3,(H,15,18)(H,16,17)
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n/an/a 650n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
D-beta-D-heptose 7-phosphate kinase


(Burkholderia cepacia (strain J2315 / LMG 16656) (B...)		BDBM50425039
PNG
(CHEMBL2312559)
Show SMILES COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(OCC(O)=O)ccc3s2)n1
Show InChI InChI=1S/C21H19N5O5S/c1-29-15-4-3-5-16(30-2)20(15)14-9-23-26-21(25-14)22-10-18-24-13-8-12(31-11-19(27)28)6-7-17(13)32-18/h3-9H,10-11H2,1-2H3,(H,27,28)(H,22,25,26)
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n/an/a 810n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Burkholderia cenocepacia HldA assessed as ATP depletion after 30 mins by luminescence assay

J Med Chem 56: 1405-17 (2013)


Article DOI: 10.1021/jm301483h
BindingDB Entry DOI: 10.7270/Q2W95BG3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370865
PNG
(CHEMBL221706)
Show SMILES NNS(=O)(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C6H6Cl2N2O2S/c7-5-2-1-4(3-6(5)8)13(11,12)10-9/h1-3,10H,9H2
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n/an/a 1.80E+3n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370853
PNG
(CHEMBL221182)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NN
Show InChI InChI=1S/C7H10N2O2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,8H2,1H3
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n/an/a 2.20E+3n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370850
PNG
(CHEMBL373750)
Show SMILES Clc1ccc(cc1Cl)-c1cc(on1)C(=O)CSc1nccc(n1)-c1cccs1
Show InChI InChI=1S/C19H11Cl2N3O2S2/c20-12-4-3-11(8-13(12)21)15-9-17(26-24-15)16(25)10-28-19-22-6-5-14(23-19)18-2-1-7-27-18/h1-9H,10H2
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n/an/a 2.70E+3n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM18055
PNG
(3-({[(4-methoxyphenyl)methyl]sulfanyl}methanimidoy...)
Show SMILES COc1ccc(CSC(=N)NC(N)=N)cc1
Show InChI InChI=1S/C10H14N4OS/c1-15-8-4-2-7(3-5-8)6-16-10(13)14-9(11)12/h2-5H,6H2,1H3,(H5,11,12,13,14)
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n/an/a 3.30E+3n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370867
PNG
(CHEMBL221705)
Show SMILES NNS(=O)(=O)c1ccc(s1)-c1ccccn1
Show InChI InChI=1S/C9H9N3O2S2/c10-12-16(13,14)9-5-4-8(15-9)7-3-1-2-6-11-7/h1-6,12H,10H2
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n/an/a 3.40E+3n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM18056
PNG
(3-({[(3,4-dichlorophenyl)methyl]sulfanyl}methanimi...)
Show SMILES NC(=N)NC(=N)SCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C9H10Cl2N4S/c10-6-2-1-5(3-7(6)11)4-16-9(14)15-8(12)13/h1-3H,4H2,(H5,12,13,14,15)
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n/an/a 3.70E+3n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM18051
PNG
(3-({[(3-methoxyphenyl)methyl]sulfanyl}methanimidoy...)
Show SMILES COc1cccc(CSC(=N)NC(N)=N)c1
Show InChI InChI=1S/C10H14N4OS/c1-15-8-4-2-3-7(5-8)6-16-10(13)14-9(11)12/h2-5H,6H2,1H3,(H5,11,12,13,14)
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n/an/a 3.80E+3n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM18052
PNG
(3-[({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)me...)
Show SMILES NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
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n/an/a 4.30E+3n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370855
PNG
(CHEMBL218737)
Show SMILES NNC(=O)CNC(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C9H10N4O4/c10-12-8(14)5-11-9(15)6-3-1-2-4-7(6)13(16)17/h1-4H,5,10H2,(H,11,15)(H,12,14)
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n/an/a 4.50E+3n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM18064
PNG
(3-[({[3,5-bis(trifluoromethyl)phenyl]methyl}sulfan...)
Show SMILES NC(=N)NC(=N)SCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C11H10F6N4S/c12-10(13,14)6-1-5(2-7(3-6)11(15,16)17)4-22-9(20)21-8(18)19/h1-3H,4H2,(H5,18,19,20,21)
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n/an/a 5.60E+3n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370857
PNG
(CHEMBL220531)
Show SMILES NNC(=O)CNC(=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C9H9N5O6/c10-12-8(15)4-11-9(16)5-1-6(13(17)18)3-7(2-5)14(19)20/h1-3H,4,10H2,(H,11,16)(H,12,15)
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n/an/a 5.90E+3n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370854
PNG
(CHEMBL220494)
Show SMILES NNS(=O)(=O)c1cccc2c(N)cccc12
Show InChI InChI=1S/C10H11N3O2S/c11-9-5-1-4-8-7(9)3-2-6-10(8)16(14,15)13-12/h1-6,13H,11-12H2
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n/an/a 6.00E+3n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370864
PNG
(CHEMBL451558)
Show SMILES NNS(=O)(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C4H5ClN2O2S2/c5-3-1-2-4(10-3)11(8,9)7-6/h1-2,7H,6H2
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n/an/a 6.90E+3n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370856
PNG
(CHEMBL376005)
Show SMILES [#8-]-[#7+](=O)-c1cc(cc2\[#6](=[#6](/C#N)C#N)-c3cc(cc(c3-c12)-[#7+](-[#8-])=O)S(=O)(=O)[#8]-c1ccccc1)S(=O)(=O)[#8]-c1ccccc1
Show InChI InChI=1S/C28H14N4O10S2/c29-15-17(16-30)26-22-11-20(43(37,38)41-18-7-3-1-4-8-18)13-24(31(33)34)27(22)28-23(26)12-21(14-25(28)32(35)36)44(39,40)42-19-9-5-2-6-10-19/h1-14H
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n/an/a 9.00E+3n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM18057
PNG
(3-({[(4-methylphenyl)methyl]sulfanyl}methanimidoyl...)
Show SMILES Cc1ccc(CSC(=N)NC(N)=N)cc1
Show InChI InChI=1S/C10H14N4S/c1-7-2-4-8(5-3-7)6-15-10(13)14-9(11)12/h2-5H,6H2,1H3,(H5,11,12,13,14)
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n/an/a 1.26E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM18058
PNG
(3-[({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)me...)
Show SMILES NC(=N)NC(=N)SCc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-6(2-4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
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n/an/a 1.30E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM18059
PNG
(3-({[(4-chlorophenyl)methyl]sulfanyl}methanimidoyl...)
Show SMILES NC(=N)NC(=N)SCc1ccc(Cl)cc1
Show InChI InChI=1S/C9H11ClN4S/c10-7-3-1-6(2-4-7)5-15-9(13)14-8(11)12/h1-4H,5H2,(H5,11,12,13,14)
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n/an/a 1.42E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370866
PNG
(CHEMBL219582)
Show SMILES NNC(=O)CNC(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C10H10F3N3O2/c11-10(12,13)7-3-1-6(2-4-7)9(18)15-5-8(17)16-14/h1-4H,5,14H2,(H,15,18)(H,16,17)
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n/an/a 1.50E+4n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM18062
PNG
(3-({[(2-hydroxy-5-nitrophenyl)methyl]sulfanyl}meth...)
Show SMILES NC(=N)NC(=N)SCc1cc(ccc1O)[N+]([O-])=O
Show InChI InChI=1S/C9H11N5O3S/c10-8(11)13-9(12)18-4-5-3-6(14(16)17)1-2-7(5)15/h1-3,15H,4H2,(H5,10,11,12,13)
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n/an/a 1.51E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370848
PNG
(CHEMBL218058)
Show SMILES Cc1ccc2nc(sc2c1)-c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C21H16ClN3OS/c1-13-2-11-18-19(12-13)27-20(25-18)14-3-7-16(8-4-14)23-21(26)24-17-9-5-15(22)6-10-17/h2-12H,1H3,(H2,23,24,26)
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n/an/a 1.60E+4n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM18053
PNG
(3-({[(3-nitrophenyl)methyl]sulfanyl}methanimidoyl)...)
Show SMILES NC(=N)NC(=N)SCc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C9H11N5O2S/c10-8(11)13-9(12)17-5-6-2-1-3-7(4-6)14(15)16/h1-4H,5H2,(H5,10,11,12,13)
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n/an/a 1.89E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM18065
PNG
(3-({[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}methanim...)
Show SMILES NC(=N)NC(=N)SC\C=C\c1ccccc1
Show InChI InChI=1S/C11H14N4S/c12-10(13)15-11(14)16-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H5,12,13,14,15)/b7-4+
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n/an/a 1.98E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM18060
PNG
(3-({[(4-fluorophenyl)methyl]sulfanyl}methanimidoyl...)
Show SMILES NC(=N)NC(=N)SCc1ccc(F)cc1
Show InChI InChI=1S/C9H11FN4S/c10-7-3-1-6(2-4-7)5-15-9(13)14-8(11)12/h1-4H,5H2,(H5,11,12,13,14)
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n/an/a 2.49E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370858
PNG
(CHEMBL220530)
Show SMILES NNC(=O)CNC(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C9H10N4O4/c10-12-8(14)5-11-9(15)6-1-3-7(4-2-6)13(16)17/h1-4H,5,10H2,(H,11,15)(H,12,14)
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n/an/a 2.50E+4n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370859
PNG
(CHEMBL383877)
Show SMILES CC(=O)NCc1ccc(cc1)S(=O)(=O)NN
Show InChI InChI=1S/C9H13N3O3S/c1-7(13)11-6-8-2-4-9(5-3-8)16(14,15)12-10/h2-5,12H,6,10H2,1H3,(H,11,13)
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n/an/a 3.40E+4n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM18054
PNG
(3-[(benzylsulfanyl)methanimidoyl]guanidine | amidi...)
Show SMILES NC(=N)NC(=N)SCc1ccccc1
Show InChI InChI=1S/C9H12N4S/c10-8(11)13-9(12)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,10,11,12,13)
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n/an/a 3.46E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM18066
PNG
(3-({[(6-chloropyridin-3-yl)methyl]sulfanyl}methani...)
Show SMILES NC(=N)NC(=N)SCc1ccc(Cl)nc1
Show InChI InChI=1S/C8H10ClN5S/c9-6-2-1-5(3-13-6)4-15-8(12)14-7(10)11/h1-3H,4H2,(H5,10,11,12,14)
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n/an/a 3.47E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM18061
PNG
(3-({[(4-nitrophenyl)methyl]sulfanyl}methanimidoyl)...)
Show SMILES NC(=N)NC(=N)SCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C9H11N5O2S/c10-8(11)13-9(12)17-5-6-1-3-7(4-2-6)14(15)16/h1-4H,5H2,(H5,10,11,12,13)
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n/an/a 3.51E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370852
PNG
(CHEMBL219322)
Show SMILES NNC(=O)CNC(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C10H10F3N3O2/c11-10(12,13)7-3-1-2-6(4-7)9(18)15-5-8(17)16-14/h1-4H,5,14H2,(H,15,18)(H,16,17)
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n/an/a 3.70E+4n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)		BDBM18063
PNG
(3-[({[2-(trifluoromethyl)phenyl]methyl}sulfanyl)me...)
Show SMILES NC(=N)NC(=N)SCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C10H11F3N4S/c11-10(12,13)7-4-2-1-3-6(7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
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n/an/a 4.06E+4n/an/an/an/a7.030



University of Prince Edward Island



Assay Description
The DHFR inhibition observed with each derivative was characterized by determination and comparison of the IC50 values. IC50 determinations were perf...

J Med Chem 49: 6977-86 (2006)


Article DOI: 10.1021/jm060570v
BindingDB Entry DOI: 10.7270/Q2T43RCM
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370851
PNG
(CHEMBL375564)
Show SMILES COc1cccc(OC)c1C(=O)NCC(=O)NN
Show InChI InChI=1S/C11H15N3O4/c1-17-7-4-3-5-8(18-2)10(7)11(16)13-6-9(15)14-12/h3-5H,6,12H2,1-2H3,(H,13,16)(H,14,15)
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n/an/a 6.00E+4n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370863
PNG
(CHEMBL222116)
Show SMILES NNC(=O)CNC(=O)c1cc(N)cc(N)c1
Show InChI InChI=1S/C9H13N5O2/c10-6-1-5(2-7(11)3-6)9(16)13-4-8(15)14-12/h1-3H,4,10-12H2,(H,13,16)(H,14,15)
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n/an/a 8.20E+4n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370868
PNG
(CHEMBL218485)
Show SMILES Cc1ccc2nc(sc2c1)-c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C21H15ClN2OS/c1-13-2-11-18-19(12-13)26-21(24-18)15-5-9-17(10-6-15)23-20(25)14-3-7-16(22)8-4-14/h2-12H,1H3,(H,23,25)
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n/an/a 2.00E+5n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370849
PNG
(CHEMBL385118)
Show SMILES NNC(=O)CNC(=O)Cc1cccc2ccccc12
Show InChI InChI=1S/C14H15N3O2/c15-17-14(19)9-16-13(18)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9,15H2,(H,16,18)(H,17,19)
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n/an/a 5.00E+5n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair
Cystathionine beta-lyase MetC


(Escherichia coli K-12)		BDBM50370862
PNG
(CHEMBL221962)
Show SMILES NNC(=O)CNC(=O)c1cc2ccccc2cc1N
Show InChI InChI=1S/C13H14N4O2/c14-11-6-9-4-2-1-3-8(9)5-10(11)13(19)16-7-12(18)17-15/h1-6H,7,14-15H2,(H,16,19)(H,17,18)
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UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.60E+5n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CBL

J Med Chem 50: 755-64 (2007)


Article DOI: 10.1021/jm061132r
BindingDB Entry DOI: 10.7270/Q2KS6SCJ
More data for this
Ligand-Target Pair