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Compile Data Set for Download or QSAR

Found 10 hits of kd data for polymerid = 2826   
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
Adenosine Phosphosulfate Reductase (APSR)


(Mycobacterium tuberculosis)
BDBM22858
PNG
(1,2-Dione-Based Compound, 15 | 2-nitro-9,10-dihydr...)
Show SMILES [O-][N+](=O)c1ccc-2c(c1)C(=O)C(=O)c1ccccc-21
Show InChI InChI=1S/C14H7NO4/c16-13-11-4-2-1-3-9(11)10-6-5-8(15(18)19)7-12(10)14(13)17/h1-7H
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PubMed
n/an/an/a 6.81E+3n/an/an/a7.530



The Scripps Research Institute



Assay Description
Values of Ki were determined from the dependence of the observed rate constant (kobs) on inhibitor concentration. With subsaturing APS, the inhibit...


J Med Chem 51: 6627-30 (2008)

More data for this
Ligand-Target Pair
Adenosine Phosphosulfate Reductase (APSR)


(Mycobacterium tuberculosis)
BDBM25464
PNG
(6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-9H-...)
Show SMILES Nc1nc(Sc2ccc([N+]([O-])=O)c3nonc23)c2[nH]cnc2n1
Show InChI InChI=1S/C11H6N8O3S/c12-11-15-9-8(13-3-14-9)10(16-11)23-5-2-1-4(19(20)21)6-7(5)18-22-17-6/h1-3H,(H3,12,13,14,15,16)
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n/an/an/a 1.52E+4n/an/an/a7.530



The Scripps Research Institute



Assay Description
Values of Ki were determined from the dependence of the observed rate constant (kobs) on inhibitor concentration. With subsaturing APS, the inhibit...


J Med Chem 51: 6627-30 (2008)

More data for this
Ligand-Target Pair
Adenosine Phosphosulfate Reductase (APSR)


(Mycobacterium tuberculosis)
BDBM25469
PNG
(2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1-o...)
Show SMILES [O-][N+](=O)c1ccc(Sc2cccc[n+]2[O-])c2nonc12
Show InChI InChI=1S/C11H6N4O4S/c16-14-6-2-1-3-9(14)20-8-5-4-7(15(17)18)10-11(8)13-19-12-10/h1-6H
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n/an/an/a 1.95E+4n/an/an/a7.530



The Scripps Research Institute



Assay Description
Values of Ki were determined from the dependence of the observed rate constant (kobs) on inhibitor concentration. With subsaturing APS, the inhibit...


J Med Chem 51: 6627-30 (2008)

More data for this
Ligand-Target Pair
Adenosine Phosphosulfate Reductase (APSR)


(Mycobacterium tuberculosis)
BDBM25466
PNG
(N-(3-nitro-9-oxo-9H-fluoren-2-yl)acetamide | NSC60...)
Show SMILES CC(=O)Nc1cc2C(=O)c3ccccc3-c2cc1[N+]([O-])=O
Show InChI InChI=1S/C15H10N2O4/c1-8(18)16-13-6-12-11(7-14(13)17(20)21)9-4-2-3-5-10(9)15(12)19/h2-7H,1H3,(H,16,18)
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n/an/an/a 3.18E+4n/an/an/a7.530



The Scripps Research Institute



Assay Description
Values of Ki were determined from the dependence of the observed rate constant (kobs) on inhibitor concentration. With subsaturing APS, the inhibit...


J Med Chem 51: 6627-30 (2008)

More data for this
Ligand-Target Pair
Adenosine Phosphosulfate Reductase (APSR)


(Mycobacterium tuberculosis)
BDBM25462
PNG
(2,3-dinitro-9H-fluoren-9-one | NSC133896)
Show SMILES [O-][N+](=O)c1cc2C(=O)c3ccccc3-c2cc1[N+]([O-])=O
Show InChI InChI=1S/C13H6N2O5/c16-13-8-4-2-1-3-7(8)9-5-11(14(17)18)12(15(19)20)6-10(9)13/h1-6H
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n/an/an/a 3.71E+4n/an/an/a7.530



The Scripps Research Institute



Assay Description
Values of Ki were determined from the dependence of the observed rate constant (kobs) on inhibitor concentration. With subsaturing APS, the inhibit...


J Med Chem 51: 6627-30 (2008)

More data for this
Ligand-Target Pair
Adenosine Phosphosulfate Reductase (APSR)


(Mycobacterium tuberculosis)
BDBM25468
PNG
(3,7-difluoro-2-nitro-9H-fluoren-9-one | NSC57476)
Show SMILES [O-][N+](=O)c1cc2C(=O)c3cc(F)ccc3-c2cc1F
Show InChI InChI=1S/C13H5F2NO3/c14-6-1-2-7-8-4-11(15)12(16(18)19)5-10(8)13(17)9(7)3-6/h1-5H
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n/an/an/a 4.46E+4n/an/an/a7.530



The Scripps Research Institute



Assay Description
Values of Ki were determined from the dependence of the observed rate constant (kobs) on inhibitor concentration. With subsaturing APS, the inhibit...


J Med Chem 51: 6627-30 (2008)

More data for this
Ligand-Target Pair
Adenosine Phosphosulfate Reductase (APSR)


(Mycobacterium tuberculosis)
BDBM25463
PNG
(2-(1,2,4-triazatriphenylen-3-ylsulfanyl)acetic aci...)
Show SMILES OC(=O)CSc1nnc2c3ccccc3c3ccccc3c2n1
Show InChI InChI=1S/C17H11N3O2S/c21-14(22)9-23-17-18-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)16(15)19-20-17/h1-8H,9H2,(H,21,22)
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n/an/an/a 4.69E+4n/an/an/a7.530



The Scripps Research Institute



Assay Description
Values of Ki were determined from the dependence of the observed rate constant (kobs) on inhibitor concentration. With subsaturing APS, the inhibit...


J Med Chem 51: 6627-30 (2008)

More data for this
Ligand-Target Pair
Adenosine Phosphosulfate Reductase (APSR)


(Mycobacterium tuberculosis)
BDBM25467
PNG
(2,4-dinitro-9H-fluoren-9-one | NSC55545)
Show SMILES [O-][N+](=O)c1cc2C(=O)c3ccccc3-c2c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H6N2O5/c16-13-9-4-2-1-3-8(9)12-10(13)5-7(14(17)18)6-11(12)15(19)20/h1-6H
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n/an/an/a 4.81E+4n/an/an/a7.530



The Scripps Research Institute



Assay Description
Values of Ki were determined from the dependence of the observed rate constant (kobs) on inhibitor concentration. With subsaturing APS, the inhibit...


J Med Chem 51: 6627-30 (2008)

More data for this
Ligand-Target Pair
Adenosine Phosphosulfate Reductase (APSR)


(Mycobacterium tuberculosis)
BDBM25465
PNG
((1R,2R,5S,6S,10S,13S,15R)-5-acetyl-13-hydroxy-6,10...)
Show SMILES CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@@]3(C)CC[C@H](O)C[C@]33C=C[C@]21C(C3C(O)=O)C(O)=O
Show InChI InChI=1S/C25H32O6/c1-13(26)15-4-5-16-22(15,2)8-7-17-23(3)9-6-14(27)12-24(23)10-11-25(16,17)19(21(30)31)18(24)20(28)29/h7,10-11,14-16,18-19,27H,4-6,8-9,12H2,1-3H3,(H,28,29)(H,30,31)/t14-,15+,16+,18?,19?,22+,23+,24-,25-/m0/s1
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n/an/an/a 1.27E+5n/an/an/a7.530



The Scripps Research Institute



Assay Description
Values of Ki were determined from the dependence of the observed rate constant (kobs) on inhibitor concentration. With subsaturing APS, the inhibit...


J Med Chem 51: 6627-30 (2008)

More data for this
Ligand-Target Pair
Adenosine Phosphosulfate Reductase (APSR)


(Mycobacterium tuberculosis)
BDBM25460
PNG
(2-[(4-oxo-4H-triphenylene-11-)sulfinyl]acetic acid...)
Show SMILES OC(=O)CS(=O)c1ccc2-c3ccccc3C(=O)c3cccc1c23
Show InChI InChI=1S/C19H12O4S/c20-17(21)10-24(23)16-9-8-12-11-4-1-2-5-13(11)19(22)15-7-3-6-14(16)18(12)15/h1-9H,10H2,(H,20,21)
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n/an/an/a 1.80E+5n/an/an/a7.530



The Scripps Research Institute



Assay Description
Values of Ki were determined from the dependence of the observed rate constant (kobs) on inhibitor concentration. With subsaturing APS, the inhibit...


J Med Chem 51: 6627-30 (2008)

More data for this
Ligand-Target Pair