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PubMed code 21840711

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
Isocitrate lyase


(Mycobacterium tuberculosis)		BDBM50351206
PNG
(CHEMBL1818383)
Show SMILES COc1c2n(cc(C(O)=O)c([O-])c2cc(F)c1=[N+]1C(C)CN(CC1C)C(=O)CC[N+]([O-])=O)C1CC1 |(26.56,-22.89,;25.58,-22.34,;25.59,-20.8,;26.92,-20.05,;28.23,-20.83,;29.58,-20.08,;29.6,-18.54,;30.94,-17.79,;32.26,-18.58,;30.96,-16.25,;28.27,-17.75,;28.29,-16.21,;26.94,-18.51,;25.6,-17.73,;24.27,-18.5,;22.94,-17.72,;24.26,-20.03,;22.93,-20.8,;21.59,-20.01,;21.6,-18.47,;20.24,-20.78,;20.24,-22.32,;21.58,-23.11,;22.91,-22.34,;24.24,-23.12,;18.9,-23.09,;18.9,-24.64,;17.57,-22.32,;16.22,-23.09,;14.88,-22.32,;14.88,-20.78,;13.54,-23.09,;28.22,-22.37,;27.43,-23.69,;28.97,-23.72,)|
Show InChI InChI=1S/C23H27FN4O7/c1-12-9-25(18(29)6-7-27(33)34)10-13(2)28(12)20-17(24)8-15-19(22(20)35-3)26(14-4-5-14)11-16(21(15)30)23(31)32/h8,11-14H,4-7,9-10H2,1-3H3,(H,31,32)
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n/an/a 100n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase

Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase


(Mycobacterium tuberculosis)		BDBM50351204
PNG
(CHEMBL1818381)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(c(F)cc2c1[O-])=[N+]1CCN(CC1)C(=O)CC[N+]([O-])=O |(34.07,-7.8,;32.75,-7.01,;32.77,-5.47,;31.4,-7.76,;31.38,-9.3,;30.04,-10.05,;30.02,-11.59,;29.24,-12.91,;30.78,-12.94,;28.72,-9.27,;27.4,-10.02,;26.06,-9.25,;26.07,-7.72,;24.74,-6.94,;27.4,-6.95,;28.74,-7.73,;30.08,-6.97,;30.09,-5.43,;24.73,-10.02,;24.72,-11.56,;23.38,-12.33,;22.05,-11.54,;22.04,-10,;23.39,-9.23,;20.7,-12.31,;20.7,-13.86,;19.37,-11.54,;18.03,-12.31,;16.69,-11.54,;16.68,-10,;15.34,-12.31,)|
Show InChI InChI=1S/C20H21FN4O6/c21-15-9-13-16(24(12-1-2-12)11-14(19(13)27)20(28)29)10-17(15)22-5-7-23(8-6-22)18(26)3-4-25(30)31/h9-12H,1-8H2,(H,28,29)
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n/an/a 120n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase

Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase


(Mycobacterium tuberculosis)		BDBM50351203
PNG
(CHEMBL1818380)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(CC1)C(=O)CC[N+]([O-])=O
Show InChI InChI=1S/C19H21FN4O6/c1-2-21-11-13(19(27)28)18(26)12-9-14(20)16(10-15(12)21)22-5-7-23(8-6-22)17(25)3-4-24(29)30/h9-11H,2-8H2,1H3,(H,27,28)
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n/an/a 200n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase

Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase


(Mycobacterium tuberculosis)		BDBM50351205
PNG
(CHEMBL1818382)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCN(CC3C)C(=O)CC[N+]([O-])=O)c(F)c12
Show InChI InChI=1S/C20H22F2N4O6/c1-3-23-10-13(20(29)30)19(28)12-8-14(21)18(16(22)17(12)23)25-7-6-24(9-11(25)2)15(27)4-5-26(31)32/h8,10-11H,3-7,9H2,1-2H3,(H,29,30)
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n/an/a 1.46E+3n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase

Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase


(Mycobacterium tuberculosis)		BDBM50351200
PNG
(CHEMBL1818376)
Show SMILES CCN1CCN(CC1)C(=O)CC[N+]([O-])=O
Show InChI InChI=1S/C9H17N3O3/c1-2-10-5-7-11(8-6-10)9(13)3-4-12(14)15/h2-8H2,1H3
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n/an/a 1.26E+4n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase

Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase


(Mycobacterium tuberculosis)		BDBM50351198
PNG
(CHEMBL1818286)
Show SMILES [O-][N+](=O)CCC(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C9H9ClN2O3/c10-7-1-3-8(4-2-7)11-9(13)5-6-12(14)15/h1-4H,5-6H2,(H,11,13)
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n/an/a 2.13E+4n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase

Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase


(Mycobacterium tuberculosis)		BDBM50351202
PNG
(CHEMBL1818378)
Show SMILES [O-][N+](=O)CCC(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H16F3N3O3/c15-14(16,17)11-2-1-3-12(10-11)18-6-8-19(9-7-18)13(21)4-5-20(22)23/h1-3,10H,4-9H2
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n/an/a 3.02E+4n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase

Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase


(Mycobacterium tuberculosis)		BDBM50351207
PNG
(CHEMBL1818287)
Show SMILES [O-][N+](=O)CCC(=O)Nc1ccc(Br)cc1
Show InChI InChI=1S/C9H9BrN2O3/c10-7-1-3-8(4-2-7)11-9(13)5-6-12(14)15/h1-4H,5-6H2,(H,11,13)
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n/an/a 3.25E+4n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase

Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase


(Mycobacterium tuberculosis)		BDBM50351199
PNG
(CHEMBL1818370)
Show SMILES Cc1cc(NC(=O)CC[N+]([O-])=O)ccc1Br
Show InChI InChI=1S/C10H11BrN2O3/c1-7-6-8(2-3-9(7)11)12-10(14)4-5-13(15)16/h2-3,6H,4-5H2,1H3,(H,12,14)
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n/an/a 3.68E+4n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase

Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase


(Mycobacterium tuberculosis)		BDBM50351201
PNG
(CHEMBL1818377)
Show SMILES [O-][N+](=O)CCC(=O)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C13H17N3O3/c17-13(6-7-16(18)19)15-10-8-14(9-11-15)12-4-2-1-3-5-12/h1-5H,6-11H2
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n/an/a 4.12E+4n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase

Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
Isocitrate lyase


(Mycobacterium tuberculosis)		BDBM50274515
PNG
(3-nitropropanoic acid | 3-nitropropionic acid | Bo...)
Show SMILES [O-]C(=O)CC[N+]([O-])=O
Show InChI InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1
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n/an/a 1.16E+5n/an/an/an/an/an/a



Institute of Technology and Science-Pilani

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis isocitrate lyase

Bioorg Med Chem Lett 21: 5149-54 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.062
BindingDB Entry DOI: 10.7270/Q20002GQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%