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Compile Data Set for Download or QSAR

Found 159 hits with Last Name = 'tsodikov' and Initial = 'ov'   
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
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM81484
PNG
(BROMPERIDOL | Bromoperidol | CAS_2448 | NSC_2448)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Br)cc1
Show InChI InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50530672
PNG
(CHEMBL4461948)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C21H23F2NO2/c22-18-7-3-16(4-8-18)20(25)2-1-13-24-14-11-21(26,12-15-24)17-5-9-19(23)10-6-17/h3-10,26H,1-2,11-15H2
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Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM349604
PNG
(US10208000, Compound 46)
Show SMILES CN(c1ccc2ccccc2c1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
Show InChI InChI=1S/C19H15N3O4S/c1-22(14-7-6-12-4-2-3-5-13(12)10-14)27(25,26)15-8-9-16-17(11-15)21-19(24)18(23)20-16/h2-11H,1H3,(H,20,23)(H,21,24)
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n/an/a 0.240n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent


Assay Description
To investigate the potential of these compounds as Eis inhibitors for use in combination with KAN, their biochemical (IC50 values against purified Ei...

US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50201765
PNG
(CHEMBL3931070)
Show SMILES Clc1cccc(c1)C(=O)CN1C(=O)C2(OCCO2)c2ccccc12
Show InChI InChI=1S/C18H14ClNO4/c19-13-5-3-4-12(10-13)16(21)11-20-15-7-2-1-6-14(15)18(17(20)22)23-8-9-24-18/h1-7,10H,8-9,11H2
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n/an/a 15n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv Eis expressed in Escherichia coli BL21(DE3) using Acetyl-CoA as substrate preincubated for 10 mins fol...

ACS Med Chem Lett 7: 1219-1221 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00261
BindingDB Entry DOI: 10.7270/Q2251M51
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM349600
PNG
(US10208000, Compound 42)
Show SMILES CCc1cccc(c1)N(C)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
Show InChI InChI=1S/C17H17N3O4S/c1-3-11-5-4-6-12(9-11)20(2)25(23,24)13-7-8-14-15(10-13)19-17(22)16(21)18-14/h4-10H,3H2,1-2H3,(H,18,21)(H,19,22)
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University of Kentucky Research Foundation

US Patent


Assay Description
To investigate the potential of these compounds as Eis inhibitors for use in combination with KAN, their biochemical (IC50 values against purified Ei...

US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM349596
PNG
(US10208000, Compound 38)
Show SMILES CN(c1cccc(Br)c1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
Show InChI InChI=1S/C15H12BrN3O4S/c1-19(10-4-2-3-9(16)7-10)24(22,23)11-5-6-12-13(8-11)18-15(21)14(20)17-12/h2-8H,1H3,(H,17,20)(H,18,21)
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n/an/a 56n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent


Assay Description
To investigate the potential of these compounds as Eis inhibitors for use in combination with KAN, their biochemical (IC50 values against purified Ei...

US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM349587
PNG
(US10208000, Compound 29)
Show SMILES CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
Show InChI InChI=1S/C15H12BrN3O4S/c1-19(10-4-2-9(16)3-5-10)24(22,23)11-6-7-12-13(8-11)18-15(21)14(20)17-12/h2-8H,1H3,(H,17,20)(H,18,21)
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University of Kentucky Research Foundation

US Patent


Assay Description
To investigate the potential of these compounds as Eis inhibitors for use in combination with KAN, their biochemical (IC50 values against purified Ei...

US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50201755
PNG
(CHEMBL1410785)
Show SMILES Fc1ccc(cc1)C(=O)CN1C(=O)C2(OCCO2)c2ccccc12
Show InChI InChI=1S/C18H14FNO4/c19-13-7-5-12(6-8-13)16(21)11-20-15-4-2-1-3-14(15)18(17(20)22)23-9-10-24-18/h1-8H,9-11H2
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University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv Eis expressed in Escherichia coli BL21(DE3) using Acetyl-CoA as substrate preincubated for 10 mins fol...

ACS Med Chem Lett 7: 1219-1221 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00261
BindingDB Entry DOI: 10.7270/Q2251M51
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM349592
PNG
(US10208000, Compound 34)
Show SMILES CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
Show InChI InChI=1S/C15H12ClN3O4S/c1-19(10-4-2-9(16)3-5-10)24(22,23)11-6-7-12-13(8-11)18-15(21)14(20)17-12/h2-8H,1H3,(H,17,20)(H,18,21)
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University of Kentucky Research Foundation

US Patent


Assay Description
To investigate the potential of these compounds as Eis inhibitors for use in combination with KAN, their biochemical (IC50 values against purified Ei...

US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50201742
PNG
(CHEMBL3950034)
Show SMILES COC(=O)c1cc2occc2n1CC(=O)c1cccc(F)c1
Show InChI InChI=1S/C16H12FNO4/c1-21-16(20)13-8-15-12(5-6-22-15)18(13)9-14(19)10-3-2-4-11(17)7-10/h2-8H,9H2,1H3
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n/an/a 160n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv Eis expressed in Escherichia coli BL21(DE3) using Acetyl-CoA as substrate preincubated for 10 mins fol...

ACS Med Chem Lett 7: 1219-1221 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00261
BindingDB Entry DOI: 10.7270/Q2251M51
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM349601
PNG
(US10208000, Compound 43)
Show SMILES CC(C)c1cccc(c1)N(C)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
Show InChI InChI=1S/C18H19N3O4S/c1-11(2)12-5-4-6-13(9-12)21(3)26(24,25)14-7-8-15-16(10-14)20-18(23)17(22)19-15/h4-11H,1-3H3,(H,19,22)(H,20,23)
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n/an/a 230n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent


Assay Description
To investigate the potential of these compounds as Eis inhibitors for use in combination with KAN, their biochemical (IC50 values against purified Ei...

US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50201746
PNG
(CHEMBL3976122)
Show SMILES COC(=O)c1cc2occc2n1CC(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C16H12ClNO4/c1-21-16(20)13-8-15-12(5-6-22-15)18(13)9-14(19)10-3-2-4-11(17)7-10/h2-8H,9H2,1H3
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n/an/a 250n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv Eis expressed in Escherichia coli BL21(DE3) using Acetyl-CoA as substrate preincubated for 10 mins fol...

ACS Med Chem Lett 7: 1219-1221 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00261
BindingDB Entry DOI: 10.7270/Q2251M51
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM349593
PNG
(US10208000, Compound 35)
Show SMILES CC(C)c1ccc(cc1)N(C)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
Show InChI InChI=1S/C18H19N3O4S/c1-11(2)12-4-6-13(7-5-12)21(3)26(24,25)14-8-9-15-16(10-14)20-18(23)17(22)19-15/h4-11H,1-3H3,(H,19,22)(H,20,23)
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n/an/a 250n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent


Assay Description
To investigate the potential of these compounds as Eis inhibitors for use in combination with KAN, their biochemical (IC50 values against purified Ei...

US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50201747
PNG
(CHEMBL3960292)
Show SMILES COC(=O)c1cc2occc2n1CC(=O)c1ccc(F)cc1
Show InChI InChI=1S/C16H12FNO4/c1-21-16(20)13-8-15-12(6-7-22-15)18(13)9-14(19)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3
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n/an/a 300n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv Eis expressed in Escherichia coli BL21(DE3) using Acetyl-CoA as substrate preincubated for 10 mins fol...

ACS Med Chem Lett 7: 1219-1221 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00261
BindingDB Entry DOI: 10.7270/Q2251M51
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM349605
PNG
(US10208000, Compound 47)
Show SMILES COc1cc(cc2ccccc12)N(C)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
Show InChI InChI=1S/C20H17N3O5S/c1-23(13-9-12-5-3-4-6-15(12)18(10-13)28-2)29(26,27)14-7-8-16-17(11-14)22-20(25)19(24)21-16/h3-11H,1-2H3,(H,21,24)(H,22,25)
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University of Kentucky Research Foundation

US Patent


Assay Description
To investigate the potential of these compounds as Eis inhibitors for use in combination with KAN, their biochemical (IC50 values against purified Ei...

US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50201750
PNG
(CHEMBL3903088)
Show SMILES Fc1cccc(c1)C(=O)CN1C(=O)C2(OCCO2)c2ccccc12
Show InChI InChI=1S/C18H14FNO4/c19-13-5-3-4-12(10-13)16(21)11-20-15-7-2-1-6-14(15)18(17(20)22)23-8-9-24-18/h1-7,10H,8-9,11H2
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University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv Eis expressed in Escherichia coli BL21(DE3) using Acetyl-CoA as substrate preincubated for 10 mins fol...

ACS Med Chem Lett 7: 1219-1221 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00261
BindingDB Entry DOI: 10.7270/Q2251M51
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50201749
PNG
(CHEMBL3927142)
Show SMILES O=C(CN1C(=O)C2(OCCO2)c2ccccc12)c1ccccc1
Show InChI InChI=1S/C18H15NO4/c20-16(13-6-2-1-3-7-13)12-19-15-9-5-4-8-14(15)18(17(19)21)22-10-11-23-18/h1-9H,10-12H2
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University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv Eis expressed in Escherichia coli BL21(DE3) using Acetyl-CoA as substrate preincubated for 10 mins fol...

ACS Med Chem Lett 7: 1219-1221 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00261
BindingDB Entry DOI: 10.7270/Q2251M51
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM349599
PNG
(US10208000, Compound 41)
Show SMILES CN(c1cccc(C)c1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
Show InChI InChI=1S/C16H15N3O4S/c1-10-4-3-5-11(8-10)19(2)24(22,23)12-6-7-13-14(9-12)18-16(21)15(20)17-13/h3-9H,1-2H3,(H,17,20)(H,18,21)
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University of Kentucky Research Foundation

US Patent


Assay Description
To investigate the potential of these compounds as Eis inhibitors for use in combination with KAN, their biochemical (IC50 values against purified Ei...

US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50201760
PNG
(CHEMBL3905343)
Show SMILES COC(=O)c1cc2occc2n1CC(=O)c1cccc(Br)c1
Show InChI InChI=1S/C16H12BrNO4/c1-21-16(20)13-8-15-12(5-6-22-15)18(13)9-14(19)10-3-2-4-11(17)7-10/h2-8H,9H2,1H3
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n/an/a 500n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv Eis expressed in Escherichia coli BL21(DE3) using Acetyl-CoA as substrate preincubated for 10 mins fol...

ACS Med Chem Lett 7: 1219-1221 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00261
BindingDB Entry DOI: 10.7270/Q2251M51
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM81484
PNG
(BROMPERIDOL | Bromoperidol | CAS_2448 | NSC_2448)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Br)cc1
Show InChI InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50201759
PNG
(CHEMBL3927499)
Show SMILES Brc1cccc(c1)C(=O)CN1C(=O)C2(OCCO2)c2ccccc12
Show InChI InChI=1S/C18H14BrNO4/c19-13-5-3-4-12(10-13)16(21)11-20-15-7-2-1-6-14(15)18(17(20)22)23-8-9-24-18/h1-7,10H,8-9,11H2
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n/an/a 540n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv Eis expressed in Escherichia coli BL21(DE3) using Acetyl-CoA as substrate preincubated for 10 mins fol...

ACS Med Chem Lett 7: 1219-1221 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00261
BindingDB Entry DOI: 10.7270/Q2251M51
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50530692
PNG
(CHEMBL3544895)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)c1ccc(Cl)cc1 |c:16|
Show InChI InChI=1S/C21H21ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-11H,1-2,12-15H2
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Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50201756
PNG
(CHEMBL3980494)
Show SMILES COC(=O)c1cc2occc2n1CC(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H12ClNO4/c1-21-16(20)13-8-15-12(6-7-22-15)18(13)9-14(19)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3
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n/an/a 600n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv Eis expressed in Escherichia coli BL21(DE3) using Acetyl-CoA as substrate preincubated for 10 mins fol...

ACS Med Chem Lett 7: 1219-1221 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00261
BindingDB Entry DOI: 10.7270/Q2251M51
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50044442
PNG
(1-(4-Fluoro-phenyl)-4-piperidin-1-yl-butan-1-one |...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCCCC1
Show InChI InChI=1S/C15H20FNO/c16-14-8-6-13(7-9-14)15(18)5-4-12-17-10-2-1-3-11-17/h6-9H,1-5,10-12H2
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Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50019953
PNG
(1-(4-Fluoro-phenyl)-4-(4-hydroxy-piperidin-1-yl)-b...)
Show SMILES OC1CCN(CCCC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C15H20FNO2/c16-13-5-3-12(4-6-13)15(19)2-1-9-17-10-7-14(18)8-11-17/h3-6,14,18H,1-2,7-11H2
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Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM349602
PNG
(US10208000, Compound 44)
Show SMILES CCCCc1cccc(c1)N(C)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
Show InChI InChI=1S/C19H21N3O4S/c1-3-4-6-13-7-5-8-14(11-13)22(2)27(25,26)15-9-10-16-17(12-15)21-19(24)18(23)20-16/h5,7-12H,3-4,6H2,1-2H3,(H,20,23)(H,21,24)
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n/an/a 700n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent


Assay Description
To investigate the potential of these compounds as Eis inhibitors for use in combination with KAN, their biochemical (IC50 values against purified Ei...

US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50530672
PNG
(CHEMBL4461948)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C21H23F2NO2/c22-18-7-3-16(4-8-18)20(25)2-1-13-24-14-11-21(26,12-15-24)17-5-9-19(23)10-6-17/h3-10,26H,1-2,11-15H2
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Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50019949
PNG
(1-(4-Fluoro-phenyl)-4-(4-hydroxy-4-phenyl-piperidi...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccccc1
Show InChI InChI=1S/C21H24FNO2/c22-19-10-8-17(9-11-19)20(24)7-4-14-23-15-12-21(25,13-16-23)18-5-2-1-3-6-18/h1-3,5-6,8-11,25H,4,7,12-16H2
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Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50590307
PNG
(CHEMBL5192523)
Show SMILES NC(=N)NCCCC(=O)c1ccc(F)cc1
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n/an/a 1.10E+3n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50474701
PNG
(CHEMBL147830)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-10,17H,1-2,11-15H2
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Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50590295
PNG
(CHEMBL5188685)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1
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Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50201741
PNG
(CHEMBL3915019)
Show SMILES [O-][N+](=O)c1cccc(c1)C(=O)CN1C(=O)C2(OCCO2)c2ccccc12
Show InChI InChI=1S/C18H14N2O6/c21-16(12-4-3-5-13(10-12)20(23)24)11-19-15-7-2-1-6-14(15)18(17(19)22)25-8-9-26-18/h1-7,10H,8-9,11H2
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv Eis expressed in Escherichia coli BL21(DE3) using Acetyl-CoA as substrate preincubated for 10 mins fol...

ACS Med Chem Lett 7: 1219-1221 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00261
BindingDB Entry DOI: 10.7270/Q2251M51
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50201763
PNG
(CHEMBL1612166)
Show SMILES Clc1ccc(cc1)C(=O)CN1C(=O)C2(OCCO2)c2ccccc12
Show InChI InChI=1S/C18H14ClNO4/c19-13-7-5-12(6-8-13)16(21)11-20-15-4-2-1-3-14(15)18(17(20)22)23-9-10-24-18/h1-8H,9-11H2
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv Eis expressed in Escherichia coli BL21(DE3) using Acetyl-CoA as substrate preincubated for 10 mins fol...

ACS Med Chem Lett 7: 1219-1221 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00261
BindingDB Entry DOI: 10.7270/Q2251M51
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50590297
PNG
(CHEMBL5202744)
Show SMILES OC1(CCN(CCCC(=O)c2ccccc2)CC1)c1ccc(Br)cc1
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Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50530694
PNG
(CHEMBL4556173)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-3-16(4-8-18)20(25)2-1-13-24-14-11-21(26,12-15-24)17-5-9-19(23)10-6-17/h3-10,26H,1-2,11-15H2
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n/an/a 2.60E+3n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50201745
PNG
(CHEMBL3926253)
Show SMILES COC(=O)c1cc2occc2n1CC(=O)c1ccccc1F
Show InChI InChI=1S/C16H12FNO4/c1-21-16(20)13-8-15-12(6-7-22-15)18(13)9-14(19)10-4-2-3-5-11(10)17/h2-8H,9H2,1H3
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv Eis expressed in Escherichia coli BL21(DE3) using Acetyl-CoA as substrate preincubated for 10 mins fol...

ACS Med Chem Lett 7: 1219-1221 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00261
BindingDB Entry DOI: 10.7270/Q2251M51
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM349595
PNG
(US10208000, Compound 37)
Show SMILES CN(c1cccc(F)c1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
Show InChI InChI=1S/C15H12FN3O4S/c1-19(10-4-2-3-9(16)7-10)24(22,23)11-5-6-12-13(8-11)18-15(21)14(20)17-12/h2-8H,1H3,(H,17,20)(H,18,21)
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent


Assay Description
To investigate the potential of these compounds as Eis inhibitors for use in combination with KAN, their biochemical (IC50 values against purified Ei...

US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50201757
PNG
(CHEMBL3958709)
Show SMILES COC(=O)c1cc2occc2n1CC(=O)c1ccccc1
Show InChI InChI=1S/C16H13NO4/c1-20-16(19)13-9-15-12(7-8-21-15)17(13)10-14(18)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv Eis expressed in Escherichia coli BL21(DE3) using Acetyl-CoA as substrate preincubated for 10 mins fol...

ACS Med Chem Lett 7: 1219-1221 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00261
BindingDB Entry DOI: 10.7270/Q2251M51
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50590292
PNG
(CHEMBL5209184)
Show SMILES OC1(CCN(CCCC(=O)c2ccccc2)CC1)c1ccc(F)cc1
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n/an/a 3.10E+3n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
DNA primase


(Bacillus anthracis (Firmicutes))		BDBM22984
PNG
((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO |r|
Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
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n/an/a 4.40E+3n/an/an/an/a8.8n/a



University of Michigan



Assay Description
The reaction mixture contained DNA (1.25 uM or as specified), NTP (110 uM or as specified), 50 mM NaCl, 150 mM potassium glutamate, buffer [20 mM CAP...

Biochemistry 52: 6905-10 (2013)


Article DOI: 10.1021/bi4011286
BindingDB Entry DOI: 10.7270/Q2ZC81JQ
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50219049
PNG
(1-(4-Chloro-phenyl)-4-[4-(4-chloro-phenyl)-4-hydro...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23Cl2NO2/c22-18-7-3-16(4-8-18)20(25)2-1-13-24-14-11-21(26,12-15-24)17-5-9-19(23)10-6-17/h3-10,26H,1-2,11-15H2
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n/an/a 5.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50027218
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccccc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H24ClNO2/c22-19-10-8-18(9-11-19)21(25)12-15-23(16-13-21)14-4-7-20(24)17-5-2-1-3-6-17/h1-3,5-6,8-11,25H,4,7,12-16H2
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n/an/a 5.30E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50590298
PNG
(CHEMBL5187419)
Show SMILES COc1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(Br)cc1
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n/an/a 5.60E+3n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM349597
PNG
(US10208000, Compound 39)
Show SMILES COc1cccc(c1)N(C)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
Show InChI InChI=1S/C16H15N3O5S/c1-19(10-4-3-5-11(8-10)24-2)25(22,23)12-6-7-13-14(9-12)18-16(21)15(20)17-13/h3-9H,1-2H3,(H,17,20)(H,18,21)
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n/an/a 5.80E+3n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent


Assay Description
To investigate the potential of these compounds as Eis inhibitors for use in combination with KAN, their biochemical (IC50 values against purified Ei...

US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM349591
PNG
(US10208000, Compound 33)
Show SMILES CN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
Show InChI InChI=1S/C15H13N3O4S/c1-18(10-5-3-2-4-6-10)23(21,22)11-7-8-12-13(9-11)17-15(20)14(19)16-12/h2-9H,1H3,(H,16,19)(H,17,20)
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n/an/a 5.80E+3n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent


Assay Description
To investigate the potential of these compounds as Eis inhibitors for use in combination with KAN, their biochemical (IC50 values against purified Ei...

US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50201739
PNG
(CHEMBL3909271)
Show SMILES COC(=O)c1cc2occc2n1CC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C17H15NO4/c1-11-3-5-12(6-4-11)15(19)10-18-13-7-8-22-16(13)9-14(18)17(20)21-2/h3-9H,10H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.80E+3n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv Eis expressed in Escherichia coli BL21(DE3) using Acetyl-CoA as substrate preincubated for 10 mins fol...

ACS Med Chem Lett 7: 1219-1221 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00261
BindingDB Entry DOI: 10.7270/Q2251M51
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM349588
PNG
(US10208000, Compound 30)
Show SMILES Brc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1
Show InChI InChI=1S/C14H10BrN3O4S/c15-8-1-3-9(4-2-8)18-23(21,22)10-5-6-11-12(7-10)17-14(20)13(19)16-11/h1-7,18H,(H,16,19)(H,17,20)
PDB

UniProtKB/SwissProt

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UniChem
US Patent
n/an/a 6.20E+3n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent


Assay Description
To investigate the potential of these compounds as Eis inhibitors for use in combination with KAN, their biochemical (IC50 values against purified Ei...

US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)		BDBM50590291
PNG
(CHEMBL5188423)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(Br)cc2)CC1)c1ccc(F)cc1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.60E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00239b
BindingDB Entry DOI: 10.7270/Q2417214
More data for this
Ligand-Target Pair
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