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Compile Data Set for Download or QSAR

Found 22 hits of ec50 data for polymerid = 50004913   
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
Met repressor


(Escherichia coli)		BDBM50362008
PNG
(CHEMBL1939716)
Show SMILES C[N+](C)(CC[C@H](N)C(=O)NCc1cccc(CNC(=O)[C@@H](N)CC[N+](C)(C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)c1)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C40H58N16O8/c1-55(2,15-25-29(57)31(59)39(63-25)53-19-51-27-33(43)47-17-49-35(27)53)10-8-23(41)37(61)45-13-21-6-5-7-22(12-21)14-46-38(62)24(42)9-11-56(3,4)16-26-30(58)32(60)40(64-26)54-20-52-28-34(44)48-18-50-36(28)54/h5-7,12,17-20,23-26,29-32,39-40,57-60H,8-11,13-16,41-42H2,1-4H3,(H4-2,43,44,45,46,47,48,49,50,61,62)/p+2/t23-,24-,25+,26+,29+,30+,31+,32+,39+,40+/m0/s1
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n/an/an/an/a 10n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362007
PNG
(CHEMBL1939715)
Show SMILES C[N+](C)(CC[C@H](N)C(=O)NCc1ccc(CNC(=O)[C@@H](N)CC[N+](C)(C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)cc1)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C40H58N16O8/c1-55(2,15-25-29(57)31(59)39(63-25)53-19-51-27-33(43)47-17-49-35(27)53)11-9-23(41)37(61)45-13-21-5-7-22(8-6-21)14-46-38(62)24(42)10-12-56(3,4)16-26-30(58)32(60)40(64-26)54-20-52-28-34(44)48-18-50-36(28)54/h5-8,17-20,23-26,29-32,39-40,57-60H,9-16,41-42H2,1-4H3,(H4-2,43,44,45,46,47,48,49,50,61,62)/p+2/t23-,24-,25+,26+,29+,30+,31+,32+,39+,40+/m0/s1
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n/an/an/an/a 15n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
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n/an/an/an/a 17n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Met repressor


(Escherichia coli)		BDBM50362006
PNG
(CHEMBL1939714)
Show SMILES C[N+](C)(CC[C@H](N)C(=O)NCc1ccccc1)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C23H32N8O4/c1-31(2,9-8-15(24)22(34)26-10-14-6-4-3-5-7-14)11-16-18(32)19(33)23(35-16)30-13-29-17-20(25)27-12-28-21(17)30/h3-7,12-13,15-16,18-19,23,32-33H,8-11,24H2,1-2H3,(H2-,25,26,27,28,34)/p+1/t15-,16+,18+,19+,23+/m0/s1
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n/an/an/an/a 36n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362002
PNG
(CHEMBL1939711)
Show SMILES CN(CC[C@H](N)C(=O)NCc1cccc(CNC(=O)[C@@H](N)CCN(C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)c1)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C38H54N16O8/c1-51(13-23-27(55)29(57)37(61-23)53-17-49-25-31(41)45-15-47-33(25)53)8-6-21(39)35(59)43-11-19-4-3-5-20(10-19)12-44-36(60)22(40)7-9-52(2)14-24-28(56)30(58)38(62-24)54-18-50-26-32(42)46-16-48-34(26)54/h3-5,10,15-18,21-24,27-30,37-38,55-58H,6-9,11-14,39-40H2,1-2H3,(H,43,59)(H,44,60)(H2,41,45,47)(H2,42,46,48)/t21-,22-,23+,24+,27+,28+,29+,30+,37+,38+/m0/s1
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n/an/an/an/a 37n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362003
PNG
(CHEMBL1939710)
Show SMILES CN(CC[C@H](N)C(=O)NCc1ccccc1-c1ccccc1CNC(=O)[C@@H](N)CCN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C44H58N16O8/c1-57(17-29-33(61)35(63)43(67-29)59-21-55-31-37(47)51-19-53-39(31)59)13-11-27(45)41(65)49-15-23-7-3-5-9-25(23)26-10-6-4-8-24(26)16-50-42(66)28(46)12-14-58(2)18-30-34(62)36(64)44(68-30)60-22-56-32-38(48)52-20-54-40(32)60/h3-10,19-22,27-30,33-36,43-44,61-64H,11-18,45-46H2,1-2H3,(H,49,65)(H,50,66)(H2,47,51,53)(H2,48,52,54)/t27-,28-,29+,30+,33+,34+,35+,36+,43+,44+/m0/s1
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n/an/an/an/a 39n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362018
PNG
(CHEMBL1939726)
Show SMILES C[N+](C)(CCCC(=O)NCCCCn1nnc2C(CCCCCc12)OCCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C46H71N17O9/c1-62(2,22-30-37(66)39(68)45(71-30)59-26-55-35-41(47)51-24-53-43(35)59)19-10-14-32(64)49-16-8-9-18-61-28-12-6-5-7-13-29(34(28)57-58-61)70-21-17-50-33(65)15-11-20-63(3,4)23-31-38(67)40(69)46(72-31)60-27-56-36-42(48)52-25-54-44(36)60/h24-27,29-31,37-40,45-46,66-69H,5-23H2,1-4H3,(H4-2,47,48,49,50,51,52,53,54,64,65)/p+2/t29?,30-,31-,37-,38-,39-,40-,45-,46-/m1/s1
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n/an/an/an/a 42n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362015
PNG
(CHEMBL1939723)
Show SMILES CN(CCCC(=O)NCCCCCCNC(=O)CCCN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C36H56N14O8/c1-47(15-21-27(53)29(55)35(57-21)49-19-45-25-31(37)41-17-43-33(25)49)13-7-9-23(51)39-11-5-3-4-6-12-40-24(52)10-8-14-48(2)16-22-28(54)30(56)36(58-22)50-20-46-26-32(38)42-18-44-34(26)50/h17-22,27-30,35-36,53-56H,3-16H2,1-2H3,(H,39,51)(H,40,52)(H2,37,41,43)(H2,38,42,44)/t21-,22-,27-,28-,29-,30-,35-,36-/m1/s1
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n/an/an/an/a 47n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362017
PNG
(CHEMBL1939725)
Show SMILES C[N+](C)(CCCC(=O)NCCOC1CCCCCc2c1nnn2CCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C44H67N17O9/c1-60(2,20-28-35(64)37(66)43(69-28)57-24-53-33-39(45)49-22-51-41(33)57)17-8-12-30(62)47-14-16-59-26-10-6-5-7-11-27(32(26)55-56-59)68-19-15-48-31(63)13-9-18-61(3,4)21-29-36(65)38(67)44(70-29)58-25-54-34-40(46)50-23-52-42(34)58/h22-25,27-29,35-38,43-44,64-67H,5-21H2,1-4H3,(H4-2,45,46,47,48,49,50,51,52,62,63)/p+2/t27?,28-,29-,35-,36-,37-,38-,43-,44-/m1/s1
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n/an/an/an/a 50n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362020
PNG
(CHEMBL1939728)
Show SMILES C[N+](C)(CCCC(=O)NCCCCCCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C38H60N14O8/c1-51(2,17-23-29(55)31(57)37(59-23)49-21-47-27-33(39)43-19-45-35(27)49)15-9-11-25(53)41-13-7-5-6-8-14-42-26(54)12-10-16-52(3,4)18-24-30(56)32(58)38(60-24)50-22-48-28-34(40)44-20-46-36(28)50/h19-24,29-32,37-38,55-58H,5-18H2,1-4H3,(H4-2,39,40,41,42,43,44,45,46,53,54)/p+2/t23-,24-,29-,30-,31-,32-,37-,38-/m1/s1
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n/an/an/an/a 51n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362001
PNG
(CHEMBL1939712)
Show SMILES CN(CC[C@H](N)C(=O)NCc1ccc(CNC(=O)[C@@H](N)CCN(C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)cc1)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C38H54N16O8/c1-51(13-23-27(55)29(57)37(61-23)53-17-49-25-31(41)45-15-47-33(25)53)9-7-21(39)35(59)43-11-19-3-5-20(6-4-19)12-44-36(60)22(40)8-10-52(2)14-24-28(56)30(58)38(62-24)54-18-50-26-32(42)46-16-48-34(26)54/h3-6,15-18,21-24,27-30,37-38,55-58H,7-14,39-40H2,1-2H3,(H,43,59)(H,44,60)(H2,41,45,47)(H2,42,46,48)/t21-,22-,23+,24+,27+,28+,29+,30+,37+,38+/m0/s1
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University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362004
PNG
(CHEMBL1939709)
Show SMILES CN(CC[C@H](N)C(=O)NCc1cccc(c1)-c1cccc(CNC(=O)[C@@H](N)CCN(C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)c1)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C44H58N16O8/c1-57(17-29-33(61)35(63)43(67-29)59-21-55-31-37(47)51-19-53-39(31)59)11-9-27(45)41(65)49-15-23-5-3-7-25(13-23)26-8-4-6-24(14-26)16-50-42(66)28(46)10-12-58(2)18-30-34(62)36(64)44(68-30)60-22-56-32-38(48)52-20-54-40(32)60/h3-8,13-14,19-22,27-30,33-36,43-44,61-64H,9-12,15-18,45-46H2,1-2H3,(H,49,65)(H,50,66)(H2,47,51,53)(H2,48,52,54)/t27-,28-,29+,30+,33+,34+,35+,36+,43+,44+/m0/s1
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University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362011
PNG
(CHEMBL1939719)
Show SMILES CN(CCCC(=O)NCCCCn1nnc2C(CCCCCc12)OCCNC(=O)CCCN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C44H67N17O9/c1-57(20-28-35(64)37(66)43(69-28)59-24-53-33-39(45)49-22-51-41(33)59)16-8-12-30(62)47-14-6-7-18-61-26-10-4-3-5-11-27(32(26)55-56-61)68-19-15-48-31(63)13-9-17-58(2)21-29-36(65)38(67)44(70-29)60-25-54-34-40(46)50-23-52-42(34)60/h22-25,27-29,35-38,43-44,64-67H,3-21H2,1-2H3,(H,47,62)(H,48,63)(H2,45,49,51)(H2,46,50,52)/t27?,28-,29-,35-,36-,37-,38-,43-,44-/m1/s1
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n/an/an/an/a 76n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362019
PNG
(CHEMBL1939727)
Show SMILES C[N+](C)(CCCC(=O)NCCCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C35H54N14O8/c1-48(2,14-20-26(52)28(54)34(56-20)46-18-44-24-30(36)40-16-42-32(24)46)12-5-8-22(50)38-10-7-11-39-23(51)9-6-13-49(3,4)15-21-27(53)29(55)35(57-21)47-19-45-25-31(37)41-17-43-33(25)47/h16-21,26-29,34-35,52-55H,5-15H2,1-4H3,(H4-2,36,37,38,39,40,41,42,43,50,51)/p+2/t20-,21-,26-,27-,28-,29-,34-,35-/m1/s1
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n/an/an/an/a 108n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362010
PNG
(CHEMBL1939718)
Show SMILES CN(CCCC(=O)NCCOC1CCCCCc2c1nnn2CCNC(=O)CCCN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C42H63N17O9/c1-55(18-26-33(62)35(64)41(67-26)57-22-51-31-37(43)47-20-49-39(31)57)14-6-10-28(60)45-12-16-59-24-8-4-3-5-9-25(30(24)53-54-59)66-17-13-46-29(61)11-7-15-56(2)19-27-34(63)36(65)42(68-27)58-23-52-32-38(44)48-21-50-40(32)58/h20-23,25-27,33-36,41-42,62-65H,3-19H2,1-2H3,(H,45,60)(H,46,61)(H2,43,47,49)(H2,44,48,50)/t25?,26-,27-,33-,34-,35-,36-,41-,42-/m1/s1
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n/an/an/an/a 110n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362005
PNG
(CHEMBL1939708)
Show SMILES CN(CC[C@H](N)C(=O)NCC#CC#CCNC(=O)[C@@H](N)CCN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C36H50N16O8/c1-49(13-21-25(53)27(55)35(59-21)51-17-47-23-29(39)43-15-45-31(23)51)11-7-19(37)33(57)41-9-5-3-4-6-10-42-34(58)20(38)8-12-50(2)14-22-26(54)28(56)36(60-22)52-18-48-24-30(40)44-16-46-32(24)52/h15-22,25-28,35-36,53-56H,7-14,37-38H2,1-2H3,(H,41,57)(H,42,58)(H2,39,43,45)(H2,40,44,46)/t19-,20-,21+,22+,25+,26+,27+,28+,35+,36+/m0/s1
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n/an/an/an/a 111n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362000
PNG
(CHEMBL1939713)
Show SMILES CN(CC[C@H](N)C(=O)NCc1ccccc1)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C22H30N8O4/c1-29(8-7-14(23)21(33)25-9-13-5-3-2-4-6-13)10-15-17(31)18(32)22(34-15)30-12-28-16-19(24)26-11-27-20(16)30/h2-6,11-12,14-15,17-18,22,31-32H,7-10,23H2,1H3,(H,25,33)(H2,24,26,27)/t14-,15+,17+,18+,22+/m0/s1
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n/an/an/an/a 120n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362016
PNG
(CHEMBL1939724)
Show SMILES CCCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C19H31N7O4/c1-4-7-21-13(27)6-5-8-26(2,3)9-12-15(28)16(29)19(30-12)25-11-24-14-17(20)22-10-23-18(14)25/h10-12,15-16,19,28-29H,4-9H2,1-3H3,(H2-,20,21,22,23,27)/p+1/t12-,15-,16-,19-/m1/s1
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n/an/an/an/a 150n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362014
PNG
(CHEMBL1939722)
Show SMILES CN(CCCC(=O)NCCCCNC(=O)CCCN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C34H52N14O8/c1-45(13-19-25(51)27(53)33(55-19)47-17-43-23-29(35)39-15-41-31(23)47)11-5-7-21(49)37-9-3-4-10-38-22(50)8-6-12-46(2)14-20-26(52)28(54)34(56-20)48-18-44-24-30(36)40-16-42-32(24)48/h15-20,25-28,33-34,51-54H,3-14H2,1-2H3,(H,37,49)(H,38,50)(H2,35,39,41)(H2,36,40,42)/t19-,20-,25-,26-,27-,28-,33-,34-/m1/s1
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n/an/an/an/a 220n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362013
PNG
(CHEMBL1939721)
Show SMILES CN(CCCC(=O)NCCCNC(=O)CCCN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C33H50N14O8/c1-44(12-18-24(50)26(52)32(54-18)46-16-42-22-28(34)38-14-40-30(22)46)10-3-6-20(48)36-8-5-9-37-21(49)7-4-11-45(2)13-19-25(51)27(53)33(55-19)47-17-43-23-29(35)39-15-41-31(23)47/h14-19,24-27,32-33,50-53H,3-13H2,1-2H3,(H,36,48)(H,37,49)(H2,34,38,40)(H2,35,39,41)/t18-,19-,24-,25-,26-,27-,32-,33-/m1/s1
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n/an/an/an/a 320n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362012
PNG
(CHEMBL1939720)
Show SMILES CN(CCCC(=O)NCCNC(=O)CCCN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C32H48N14O8/c1-43(11-17-23(49)25(51)31(53-17)45-15-41-21-27(33)37-13-39-29(21)45)9-3-5-19(47)35-7-8-36-20(48)6-4-10-44(2)12-18-24(50)26(52)32(54-18)46-16-42-22-28(34)38-14-40-30(22)46/h13-18,23-26,31-32,49-52H,3-12H2,1-2H3,(H,35,47)(H,36,48)(H2,33,37,39)(H2,34,38,40)/t17-,18-,23-,24-,25-,26-,31-,32-/m1/s1
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n/an/an/an/a 700n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
Met repressor


(Escherichia coli)		BDBM50362009
PNG
(CHEMBL1939717)
Show SMILES CCCNC(=O)CCCN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C18H29N7O4/c1-3-6-20-12(26)5-4-7-24(2)8-11-14(27)15(28)18(29-11)25-10-23-13-16(19)21-9-22-17(13)25/h9-11,14-15,18,27-28H,3-8H2,1-2H3,(H,20,26)(H2,19,21,22)/t11-,14-,15-,18-/m1/s1
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n/an/an/an/a 1.00E+3n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy

Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair