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PubMed code 21903392

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
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 beta chain


(Mycobacterium tuberculosis)
BDBM50355756
PNG
(CHEMBL1909658)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(\C=N\N4CCN(C)CC4)=C(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
Show InChI InChI=1/C43H56N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-51H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/s2
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n/an/a 13n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay


Bioorg Med Chem Lett 21: 6094-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.054
BindingDB Entry DOI: 10.7270/Q2R78FMB
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase beta chain


(Mycobacterium tuberculosis)
BDBM50355755
PNG
(CHEMBL1911296)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(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(SC)c3C
Show InChI InChI=1/C38H47NO11S/c1-17-12-11-13-18(2)37(46)39-24-16-25(41)27-28(32(24)44)35(51-10)22(6)34-29(27)36(45)38(8,50-34)48-15-14-26(47-9)19(3)33(49-23(7)40)21(5)31(43)20(4)30(17)42/h11-17,19-21,26,30-31,33,42-43H,1-10H3,(H,39,46)/b12-11+,15-14+,18-13-/t17-,19+,20+,21+,26-,30-,31+,33+,38-/s2
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n/an/a 15n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay


Bioorg Med Chem Lett 21: 6094-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.054
BindingDB Entry DOI: 10.7270/Q2R78FMB
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase beta chain


(Mycobacterium tuberculosis)
BDBM50355751
PNG
(CHEMBL1911286)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(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(OS(=O)(=O)c1ccc(C)cc1)c3C
Show InChI InChI=1/C44H51NO14S/c1-21-14-16-29(17-15-21)60(53,54)59-41-27(7)40-35-33-31(47)20-30(38(50)34(33)41)45-43(52)23(3)13-11-12-22(2)36(48)25(5)37(49)26(6)39(57-28(8)46)24(4)32(55-10)18-19-56-44(9,58-40)42(35)51/h11-20,22,24-26,32,36-37,39,48-49H,1-10H3,(H,45,52)/b12-11+,19-18+,23-13-/t22-,24+,25+,26+,32-,36-,37+,39+,44-/s2
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n/an/a 21n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay


Bioorg Med Chem Lett 21: 6094-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.054
BindingDB Entry DOI: 10.7270/Q2R78FMB
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase beta chain


(Mycobacterium tuberculosis)
BDBM50355758
PNG
(CHEMBL1911306)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(\C=N\N4CCN(C)CC4)=C(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)c1nn(CCO)c(c3C)c21
Show InChI InChI=1/C45H60N6O11/c1-23-12-11-13-24(2)44(58)47-35-30(22-46-50-17-15-49(9)16-18-50)40(56)32-33-36(35)48-51(19-20-52)37(33)26(4)42-34(32)43(57)45(8,62-42)60-21-14-31(59-10)25(3)41(61-29(7)53)28(6)39(55)27(5)38(23)54/h11-14,21-23,25,27-28,31,38-39,41,52,54-55H,15-20H2,1-10H3,(H,47,58)/b12-11+,21-14+,24-13-,46-22+/t23-,25+,27+,28+,31-,38-,39+,41+,45-/s2
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n/an/a 139n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay


Bioorg Med Chem Lett 21: 6094-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.054
BindingDB Entry DOI: 10.7270/Q2R78FMB
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase beta chain


(Mycobacterium tuberculosis)
BDBM50355757
PNG
(CHEMBL1911298)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(\C=N\N4CCN(C)CC4)=C(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(OS(=O)(=O)c1ccccc1)c3C
Show InChI InChI=1/C49H60N4O14S/c1-26-15-14-16-27(2)48(60)51-39-34(25-50-53-22-20-52(9)21-23-53)42(57)36-37(43(39)58)46(67-68(61,62)33-17-12-11-13-18-33)31(6)45-38(36)47(59)49(8,66-45)64-24-19-35(63-10)28(3)44(65-32(7)54)30(5)41(56)29(4)40(26)55/h11-19,24-26,28-30,35,40-41,44,55-56H,20-23H2,1-10H3,(H,51,60)/b15-14+,24-19+,27-16-,50-25+/t26-,28+,29+,30+,35-,40-,41+,44+,49-/s2
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n/an/a 142n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay


Bioorg Med Chem Lett 21: 6094-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.054
BindingDB Entry DOI: 10.7270/Q2R78FMB
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase beta chain


(Mycobacterium tuberculosis)
BDBM50355753
PNG
(CHEMBL1911289)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(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(N(C)C)c3C
Show InChI InChI=1/C39H50N2O11/c1-18-13-12-14-19(2)38(48)40-25-17-26(43)28-29(34(25)46)31(41(9)10)21(4)36-30(28)37(47)39(8,52-36)50-16-15-27(49-11)20(3)35(51-24(7)42)23(6)33(45)22(5)32(18)44/h12-18,20,22-23,27,32-33,35,44-45H,1-11H3,(H,40,48)/b13-12+,16-15+,19-14-/t18-,20+,22+,23+,27-,32-,33+,35+,39-/s2
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n/an/a 503n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay


Bioorg Med Chem Lett 21: 6094-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.054
BindingDB Entry DOI: 10.7270/Q2R78FMB
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase beta chain


(Mycobacterium tuberculosis)
BDBM50355752
PNG
(CHEMBL1911287)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(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(N)c3C
Show InChI InChI=1/C37H46N2O11/c1-16-11-10-12-17(2)36(46)39-23-15-24(41)26-27(32(23)44)29(38)19(4)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)40)21(6)31(43)20(5)30(16)42/h10-16,18,20-21,25,30-31,33,42-43H,38H2,1-9H3,(H,39,46)/b11-10+,14-13+,17-12-/t16-,18+,20+,21+,25-,30-,31+,33+,37-/s2
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n/an/a 4.40E+3n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay


Bioorg Med Chem Lett 21: 6094-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.054
BindingDB Entry DOI: 10.7270/Q2R78FMB
More data for this
Ligand-Target Pair
DNA-directed RNA polymerase beta chain


(Mycobacterium tuberculosis)
BDBM50355754
PNG
(CHEMBL1911295)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(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(NC1CCCCCC1)c3C
Show InChI InChI=1/C44H58N2O11/c1-22-15-14-16-23(2)43(53)46-30-21-31(48)33-34(39(30)51)36(45-29-17-12-10-11-13-18-29)25(4)41-35(33)42(52)44(8,57-41)55-20-19-32(54-9)24(3)40(56-28(7)47)27(6)38(50)26(5)37(22)49/h14-16,19-22,24,26-27,29,32,37-38,40,45,49-50H,10-13,17-18H2,1-9H3,(H,46,53)/b15-14+,20-19+,23-16-/t22-,24+,26+,27+,32-,37-,38+,40+,44-/s2
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n/an/a 1.54E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of wild type Mycobacterium tuberculosis RNA polymerase after 10 mins using ribo green staining by rolling circle transcription assay


Bioorg Med Chem Lett 21: 6094-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.054
BindingDB Entry DOI: 10.7270/Q2R78FMB
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50355760
PNG
(CHEMBL1911307)
Show SMILES CNc1c(C)c2O[C@]3(C)O\C=C\[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(C)/C(=O)Nc4c(O)c1c(c2C3=O)c(O)c4\C=N\N1CCN(C)CC1
Show InChI InChI=1/C44H61N5O11/c1-22-13-12-14-23(2)43(56)47-35-29(21-46-49-18-16-48(10)17-19-49)38(53)31-32(39(35)54)34(45-9)25(4)41-33(31)42(55)44(8,60-41)58-20-15-30(57-11)24(3)40(59-28(7)50)27(6)37(52)26(5)36(22)51/h12-15,20-22,24,26-27,30,36-37,40,45,51-54H,16-19H2,1-11H3,(H,47,56)/b13-12+,20-15+,23-14-,46-21+/t22-,24+,26+,27+,30-,36-,37+,40+,44-/s2
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n/an/an/an/a 4.10E+3n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Activation of human PXR in DPX2 cells after 24 hrs by microplate reader relative to control


Bioorg Med Chem Lett 21: 6094-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.054
BindingDB Entry DOI: 10.7270/Q2R78FMB
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50355759
PNG
(CHEMBL1911299)
Show SMILES CNc1c(C)c2O[C@]3(C)O\C=C\[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(C)/C(=O)NC4=C(\C=N\N5CCN(C)CC5)C(=O)c(c2C3=O)c1C4=O
Show InChI InChI=1/C44H59N5O11/c1-22-13-12-14-23(2)43(56)47-35-29(21-46-49-18-16-48(10)17-19-49)38(53)31-32(39(35)54)34(45-9)25(4)41-33(31)42(55)44(8,60-41)58-20-15-30(57-11)24(3)40(59-28(7)50)27(6)37(52)26(5)36(22)51/h12-15,20-22,24,26-27,30,36-37,40,45,51-52H,16-19H2,1-11H3,(H,47,56)/b13-12+,20-15+,23-14-,46-21+/t22-,24+,26+,27+,30-,36-,37+,40+,44-/s2
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n/an/an/an/a 2.10E+3n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Activation of human PXR in DPX2 cells after 24 hrs by microplate reader relative to control


Bioorg Med Chem Lett 21: 6094-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.054
BindingDB Entry DOI: 10.7270/Q2R78FMB
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50370232
PNG
(BA-41166E | L-5103 | RIFAMPIN | Rifadin | Rifampic...)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(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
Show InChI InChI=1/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/s2
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n/an/an/an/a 5.60E+3n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Activation of human PXR in DPX2 cells after 24 hrs by microplate reader relative to control


Bioorg Med Chem Lett 21: 6094-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.054
BindingDB Entry DOI: 10.7270/Q2R78FMB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%