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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 8025   
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
DNA-directed RNA polymerase subunit beta


(Escherichia coli)		BDBM50391000
PNG
(CB-01-11 | RIFAMYCIN)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:23,t:3,25|
Show InChI InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
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n/an/a 20n/an/an/an/an/a37



Merck & Co., Inc.



Assay Description
Fluorescence-detected RNAP inhibition assays in Tables 1 and 4 were performed using a DNA fragment containing the lacUV5 promoter as a template and t...

ACS Chem Biol 12: 1346-1352 (2017)


Article DOI: 10.1021/acschembio.6b01133
BindingDB Entry DOI: 10.7270/Q2VM4B41
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase subunit beta


(Escherichia coli)		BDBM50391000
PNG
(CB-01-11 | RIFAMYCIN)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:23,t:3,25|
Show InChI InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
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n/an/a 30n/an/an/an/an/a37



Merck & Co., Inc.



Assay Description
Fluorescence-detected RNAP inhibition assays in Tables 1 and 4 were performed using a DNA fragment containing the lacUV5 promoter as a template and t...

ACS Chem Biol 12: 1346-1352 (2017)


Article DOI: 10.1021/acschembio.6b01133
BindingDB Entry DOI: 10.7270/Q2VM4B41
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase subunit beta


(Escherichia coli)		BDBM228835
PNG
(MRL-436)
Show SMILES CC(C)Cc1nnc2c(cccn12)C(=O)NC1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C24H22N4O/c1-15(2)14-21-26-27-23-20(12-7-13-28(21)23)24(29)25-22-18-10-5-3-8-16(18)17-9-4-6-11-19(17)22/h3-13,15,22H,14H2,1-2H3,(H,25,29)
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n/an/a 2.00E+3n/an/an/an/an/a37



Merck & Co., Inc.



Assay Description
Fluorescence-detected RNAP inhibition assays in Tables 1 and 4 were performed using a DNA fragment containing the lacUV5 promoter as a template and t...

ACS Chem Biol 12: 1346-1352 (2017)


Article DOI: 10.1021/acschembio.6b01133
BindingDB Entry DOI: 10.7270/Q2VM4B41
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase subunit beta [H526D]


(Escherichia coli)		BDBM228835
PNG
(MRL-436)
Show SMILES CC(C)Cc1nnc2c(cccn12)C(=O)NC1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C24H22N4O/c1-15(2)14-21-26-27-23-20(12-7-13-28(21)23)24(29)25-22-18-10-5-3-8-16(18)17-9-4-6-11-19(17)22/h3-13,15,22H,14H2,1-2H3,(H,25,29)
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n/an/a 3.00E+3n/an/an/an/an/a37



Merck & Co., Inc.



Assay Description
Fluorescence-detected RNAP inhibition assays in Tables 1 and 4 were performed using a DNA fragment containing the lacUV5 promoter as a template and t...

ACS Chem Biol 12: 1346-1352 (2017)


Article DOI: 10.1021/acschembio.6b01133
BindingDB Entry DOI: 10.7270/Q2VM4B41
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase subunit beta


(Escherichia coli)		BDBM228835
PNG
(MRL-436)
Show SMILES CC(C)Cc1nnc2c(cccn12)C(=O)NC1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C24H22N4O/c1-15(2)14-21-26-27-23-20(12-7-13-28(21)23)24(29)25-22-18-10-5-3-8-16(18)17-9-4-6-11-19(17)22/h3-13,15,22H,14H2,1-2H3,(H,25,29)
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n/an/a 3.00E+3n/an/an/an/an/a37



Merck & Co., Inc.



Assay Description
Fluorescence-detected RNAP inhibition assays in Tables 1 and 4 were performed using a DNA fragment containing the lacUV5 promoter as a template and t...

ACS Chem Biol 12: 1346-1352 (2017)


Article DOI: 10.1021/acschembio.6b01133
BindingDB Entry DOI: 10.7270/Q2VM4B41
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase subunit beta [S531L]


(Escherichia coli)		BDBM228835
PNG
(MRL-436)
Show SMILES CC(C)Cc1nnc2c(cccn12)C(=O)NC1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C24H22N4O/c1-15(2)14-21-26-27-23-20(12-7-13-28(21)23)24(29)25-22-18-10-5-3-8-16(18)17-9-4-6-11-19(17)22/h3-13,15,22H,14H2,1-2H3,(H,25,29)
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n/an/a 4.00E+3n/an/an/an/an/a37



Merck & Co., Inc.



Assay Description
Fluorescence-detected RNAP inhibition assays in Tables 1 and 4 were performed using a DNA fragment containing the lacUV5 promoter as a template and t...

ACS Chem Biol 12: 1346-1352 (2017)


Article DOI: 10.1021/acschembio.6b01133
BindingDB Entry DOI: 10.7270/Q2VM4B41
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase subunit beta [D516V]


(Escherichia coli)		BDBM228835
PNG
(MRL-436)
Show SMILES CC(C)Cc1nnc2c(cccn12)C(=O)NC1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C24H22N4O/c1-15(2)14-21-26-27-23-20(12-7-13-28(21)23)24(29)25-22-18-10-5-3-8-16(18)17-9-4-6-11-19(17)22/h3-13,15,22H,14H2,1-2H3,(H,25,29)
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n/an/a 4.00E+3n/an/an/an/an/a37



Merck & Co., Inc.



Assay Description
Fluorescence-detected RNAP inhibition assays in Tables 1 and 4 were performed using a DNA fragment containing the lacUV5 promoter as a template and t...

ACS Chem Biol 12: 1346-1352 (2017)


Article DOI: 10.1021/acschembio.6b01133
BindingDB Entry DOI: 10.7270/Q2VM4B41
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase subunit beta [D516V]


(Escherichia coli)		BDBM50391000
PNG
(CB-01-11 | RIFAMYCIN)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:23,t:3,25|
Show InChI InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
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n/an/a 7.00E+4n/an/an/an/an/a37



Merck & Co., Inc.



Assay Description
Fluorescence-detected RNAP inhibition assays in Tables 1 and 4 were performed using a DNA fragment containing the lacUV5 promoter as a template and t...

ACS Chem Biol 12: 1346-1352 (2017)


Article DOI: 10.1021/acschembio.6b01133
BindingDB Entry DOI: 10.7270/Q2VM4B41
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase subunit beta [S531L]


(Escherichia coli)		BDBM50391000
PNG
(CB-01-11 | RIFAMYCIN)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:23,t:3,25|
Show InChI InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
PDB

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n/an/a 8.00E+4n/an/an/an/an/a37



Merck & Co., Inc.



Assay Description
Fluorescence-detected RNAP inhibition assays in Tables 1 and 4 were performed using a DNA fragment containing the lacUV5 promoter as a template and t...

ACS Chem Biol 12: 1346-1352 (2017)


Article DOI: 10.1021/acschembio.6b01133
BindingDB Entry DOI: 10.7270/Q2VM4B41
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase subunit beta [H526D]


(Escherichia coli)		BDBM50391000
PNG
(CB-01-11 | RIFAMYCIN)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:23,t:3,25|
Show InChI InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/a37



Merck & Co., Inc.



Assay Description
Fluorescence-detected RNAP inhibition assays in Tables 1 and 4 were performed using a DNA fragment containing the lacUV5 promoter as a template and t...

ACS Chem Biol 12: 1346-1352 (2017)


Article DOI: 10.1021/acschembio.6b01133
BindingDB Entry DOI: 10.7270/Q2VM4B41
More data for this
Ligand-Target Pair