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Compile Data Set for Download or QSAR

Found 121 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...)
BDBM349604
PNG
(US10208000, Compound 46)
Show SMILES CN(c1ccc2ccccc2c1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
PDB

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US Patent
n/an/a 0.240n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent




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
PDB

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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
PDB

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n/an/a 27n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent




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
PDB

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n/an/a 56n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent




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
PDB

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n/an/a 80n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent




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
PDB

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n/an/a 90n/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...)
BDBM349592
PNG
(US10208000, Compound 34)
Show SMILES CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
PDB

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n/an/a 100n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent




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
PDB

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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
PDB

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n/an/a 230n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent




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...)
BDBM349593
PNG
(US10208000, Compound 35)
Show SMILES CC(C)c1ccc(cc1)N(C)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
PDB

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n/an/a 250n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent




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
PDB

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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...)
BDBM50201747
PNG
(CHEMBL3960292)
Show SMILES COC(=O)c1cc2occc2n1CC(=O)c1ccc(F)cc1
PDB

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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...)
BDBM50201750
PNG
(CHEMBL3903088)
Show SMILES Fc1cccc(c1)C(=O)CN1C(=O)C2(OCCO2)c2ccccc12
PDB

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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
PDB

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n/an/a 300n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent




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...)
BDBM50201749
PNG
(CHEMBL3927142)
Show SMILES O=C(CN1C(=O)C2(OCCO2)c2ccccc12)c1ccccc1
PDB

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n/an/a 330n/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...)
BDBM349599
PNG
(US10208000, Compound 41)
Show SMILES CN(c1cccc(C)c1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
PDB

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n/an/a 370n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent




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...)
BDBM50201760
PNG
(CHEMBL3905343)
Show SMILES COC(=O)c1cc2occc2n1CC(=O)c1cccc(Br)c1
PDB

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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...)
BDBM50201759
PNG
(CHEMBL3927499)
Show SMILES Brc1cccc(c1)C(=O)CN1C(=O)C2(OCCO2)c2ccccc12
PDB

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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...)
BDBM50201756
PNG
(CHEMBL3980494)
Show SMILES COC(=O)c1cc2occc2n1CC(=O)c1ccc(Cl)cc1
PDB

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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...)
BDBM349602
PNG
(US10208000, Compound 44)
Show SMILES CCCCc1cccc(c1)N(C)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
PDB

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n/an/a 700n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent




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...)
BDBM50201741
PNG
(CHEMBL3915019)
Show SMILES [O-][N+](=O)c1cccc(c1)C(=O)CN1C(=O)C2(OCCO2)c2ccccc12
PDB

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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
PDB

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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...)
BDBM50201745
PNG
(CHEMBL3926253)
Show SMILES COC(=O)c1cc2occc2n1CC(=O)c1ccccc1F
PDB

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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...)
BDBM50201757
PNG
(CHEMBL3958709)
Show SMILES COC(=O)c1cc2occc2n1CC(=O)c1ccccc1
PDB

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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...)
BDBM349595
PNG
(US10208000, Compound 37)
Show SMILES CN(c1cccc(F)c1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
PDB

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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent




US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair
DNA primase (Ba DnaG)


(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...)
BDBM349591
PNG
(US10208000, Compound 33)
Show SMILES CN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
PDB

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n/an/a 5.80E+3n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent




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
PDB

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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...)
BDBM349597
PNG
(US10208000, Compound 39)
Show SMILES COc1cccc(c1)N(C)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
PDB

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n/an/a 5.80E+3n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent




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...)
BDBM349588
PNG
(US10208000, Compound 30)
Show SMILES Brc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1
PDB

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n/an/a 6.20E+3n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent




US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair
DNA primase (Ba DnaG)


(Bacillus anthracis (Firmicutes))
BDBM50364890
PNG
(Amixin IC | TILORONE | cid_5475)
Show SMILES CCN(CC)CCOc1ccc2-c3ccc(OCCN(CC)CC)cc3C(=O)c2c1
Show InChI InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3
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n/an/a 7.10E+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...)
BDBM349598
PNG
(US10208000, Compound 40)
Show SMILES COc1cc(OC)cc(c1)N(C)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
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n/an/a 7.40E+3n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent




US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair
DNA primase (Ba DnaG)


(Bacillus anthracis (Firmicutes))
BDBM50336799
PNG
(5,5',5''-[1,3,6-naphthalenetriyltris(sulfonylimino...)
Show SMILES Cc1ccc(cc1NC(=O)c1cccc(NC(=O)Nc2cccc(c2)C(=O)Nc2cc(ccc2C)C(=O)Nc2ccc(c3cc(cc(c23)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)c1)C(=O)Nc1ccc(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O
Show InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
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n/an/a 8.20E+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...)
BDBM50201752
PNG
(CHEMBL3890216)
Show SMILES Cc1ccc(cc1)C(=O)CN1C(=O)C2(OCCO2)c2ccccc12
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n/an/a 8.70E+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
DNA primase (Mtb DnaG)


(Mycobacterium tuberculosis)
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 9.30E+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...)
BDBM349590
PNG
(US10208000, Compound 32)
Show SMILES CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1
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n/an/a 1.06E+4n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent




US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair
Eis_Ban acetyltransferase (Eis_Ban)


(Bacillus anthracis str. Sterne)
BDBM152706
PNG
(Chlorhexidine | Chlorhexidine (1))
Show SMILES Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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n/an/a 1.40E+4n/an/an/an/a8.0n/a



University of Kentucky



Assay Description
Briefly, reactions (200 μL) contained compounds 1−3 dissolved in Tris-HCl buffer (50 mM, pH 8.0, 10% DMSO) with a 5-fold serial dilution, ...


Biochemistry 54: 3197-206 (2015)


Article DOI: 10.1021/acs.biochem.5b00244
BindingDB Entry DOI: 10.7270/Q2TT4PP3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50046420
PNG
(CHEMBL3314430)
Show SMILES CNc1ccc(\C=C\c2c(F)cccc2Cl)cn1
Show InChI InChI=1S/C14H12ClFN2/c1-17-14-8-6-10(9-18-14)5-7-11-12(15)3-2-4-13(11)16/h2-9H,1H3,(H,17,18)/b7-5+
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n/an/a 1.99E+4n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of human ERG over-expressed in HEK293 cell membrane by [3H]dofetilide binding assay


J Med Chem 57: 6083-91 (2014)


Article DOI: 10.1021/jm5004864
BindingDB Entry DOI: 10.7270/Q22R3T8G
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50046411
PNG
(CHEMBL3314424)
Show SMILES CN(C)c1ccc(\C=C\c2c(F)cccc2Cl)nc1
Show InChI InChI=1S/C15H14ClFN2/c1-19(2)12-8-6-11(18-10-12)7-9-13-14(16)4-3-5-15(13)17/h3-10H,1-2H3/b9-7+
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n/an/a 2.07E+4n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of human ERG over-expressed in HEK293 cell membrane by [3H]dofetilide binding assay


J Med Chem 57: 6083-91 (2014)


Article DOI: 10.1021/jm5004864
BindingDB Entry DOI: 10.7270/Q22R3T8G
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50046405
PNG
(CHEMBL3314423)
Show SMILES CN(C)c1ccc(\C=C\c2c(F)cccc2F)nc1
Show InChI InChI=1S/C15H14F2N2/c1-19(2)12-8-6-11(18-10-12)7-9-13-14(16)4-3-5-15(13)17/h3-10H,1-2H3/b9-7+
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n/an/a 2.11E+4n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of human ERG over-expressed in HEK293 cell membrane by [3H]dofetilide binding assay


J Med Chem 57: 6083-91 (2014)


Article DOI: 10.1021/jm5004864
BindingDB Entry DOI: 10.7270/Q22R3T8G
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50046413
PNG
(CHEMBL3314426)
Show SMILES CN(C)c1ccc(\C=C\c2c(F)cccc2F)cn1
Show InChI InChI=1S/C15H14F2N2/c1-19(2)15-9-7-11(10-18-15)6-8-12-13(16)4-3-5-14(12)17/h3-10H,1-2H3/b8-6+
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n/an/a 2.20E+4n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of human ERG over-expressed in HEK293 cell membrane by [3H]dofetilide binding assay


J Med Chem 57: 6083-91 (2014)


Article DOI: 10.1021/jm5004864
BindingDB Entry DOI: 10.7270/Q22R3T8G
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50201762
PNG
(CHEMBL3899105)
Show SMILES Fc1ccccc1C(=O)CN1C(=O)C2(OCCO2)c2ccccc12
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n/an/a 2.30E+4n/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
Inorganic pyrophosphatase (MtPPiase)


(Mycobacterium tuberculosis)
BDBM205472
PNG
(PPiase inhibitor, 16)
Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1CCc1ccccc1)N1CCCCCC1
Show InChI InChI=1S/C29H42N6/c1-3-5-19-34(20-6-4-2)28-30-27(31-29(32-28)35-21-12-7-8-13-22-35)26-17-14-23-33(26)24-18-25-15-10-9-11-16-25/h9-11,14-17,23H,3-8,12-13,18-22,24H2,1-2H3
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n/an/a 2.30E+4n/an/an/an/a7.525



University of Kentucky



Assay Description
The compounds were first mixed with tetrasodium PPi (final concentration of 100 μM) at concentrations specified in the text in the reaction buff...


ACS Chem Biol 11: 3084-3092 (2016)


Article DOI: 10.1021/acschembio.6b00510
BindingDB Entry DOI: 10.7270/Q2GF0SBF
More data for this
Ligand-Target Pair
N-acetyltransferase Eis


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM349603
PNG
(US10208000, Compound 45)
Show SMILES CN(c1cccc(c1)C(C)(C)C)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
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n/an/a 2.70E+4n/an/an/an/an/an/a



University of Kentucky Research Foundation

US Patent




US Patent US10208000 (2019)


BindingDB Entry DOI: 10.7270/Q28S4S2Z
More data for this
Ligand-Target Pair
Inorganic pyrophosphatase (MtPPiase)


(Mycobacterium tuberculosis)
BDBM205471
PNG
(PPiase inhibitor, 15)
Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1Cc1ccccc1)N1CCCCCC1
Show InChI InChI=1S/C28H40N6/c1-3-5-18-32(19-6-4-2)27-29-26(30-28(31-27)33-20-12-7-8-13-21-33)25-17-14-22-34(25)23-24-15-10-9-11-16-24/h9-11,14-17,22H,3-8,12-13,18-21,23H2,1-2H3
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n/an/a 2.70E+4n/an/an/an/a7.525



University of Kentucky



Assay Description
The compounds were first mixed with tetrasodium PPi (final concentration of 100 μM) at concentrations specified in the text in the reaction buff...


ACS Chem Biol 11: 3084-3092 (2016)


Article DOI: 10.1021/acschembio.6b00510
BindingDB Entry DOI: 10.7270/Q2GF0SBF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM102424
PNG
(FIDAS-3 | Fluorinated N,N-Dialkylaminostilbenes 3)
Show SMILES CN(C)c1ccc(\C=C\c2c(F)cccc2F)cc1
Show InChI InChI=1S/C16H15F2N/c1-19(2)13-9-6-12(7-10-13)8-11-14-15(17)4-3-5-16(14)18/h3-11H,1-2H3/b11-8+
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n/an/a 3.21E+4n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of human ERG over-expressed in HEK293 cell membrane by [3H]dofetilide binding assay


J Med Chem 57: 6083-91 (2014)


Article DOI: 10.1021/jm5004864
BindingDB Entry DOI: 10.7270/Q22R3T8G
More data for this
Ligand-Target Pair
Inorganic pyrophosphatase (MtPPiase)


(Mycobacterium tuberculosis)
BDBM205473
PNG
(PPiase inhibitor, 17)
Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1CCCc1ccccc1)N1CCCCCC1
Show InChI InChI=1S/C30H44N6/c1-3-5-20-35(21-6-4-2)29-31-28(32-30(33-29)36-22-12-7-8-13-23-36)27-19-15-25-34(27)24-14-18-26-16-10-9-11-17-26/h9-11,15-17,19,25H,3-8,12-14,18,20-24H2,1-2H3
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n/an/a 3.60E+4n/an/an/an/a7.525



University of Kentucky



Assay Description
The compounds were first mixed with tetrasodium PPi (final concentration of 100 μM) at concentrations specified in the text in the reaction buff...


ACS Chem Biol 11: 3084-3092 (2016)


Article DOI: 10.1021/acschembio.6b00510
BindingDB Entry DOI: 10.7270/Q2GF0SBF
More data for this
Ligand-Target Pair
Inorganic pyrophosphatase (MtPPiase)


(Mycobacterium tuberculosis)
BDBM205469
PNG
(PPiase inhibitor, 13)
Show SMILES CCCCN(CCCC)c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CCCCCC1
Show InChI InChI=1S/C27H38N6/c1-3-5-18-31(19-6-4-2)26-28-25(29-27(30-26)32-20-12-7-8-13-21-32)24-17-14-22-33(24)23-15-10-9-11-16-23/h9-11,14-17,22H,3-8,12-13,18-21H2,1-2H3
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n/an/a 3.70E+4n/an/an/an/a7.525



University of Kentucky



Assay Description
The compounds were first mixed with tetrasodium PPi (final concentration of 100 μM) at concentrations specified in the text in the reaction buff...


ACS Chem Biol 11: 3084-3092 (2016)


Article DOI: 10.1021/acschembio.6b00510
BindingDB Entry DOI: 10.7270/Q2GF0SBF
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50046424
PNG
(CHEMBL3314433)
Show SMILES CN(C)c1ncc(\C=C\c2c(F)cccc2F)cn1
Show InChI InChI=1S/C14H13F2N3/c1-19(2)14-17-8-10(9-18-14)6-7-11-12(15)4-3-5-13(11)16/h3-9H,1-2H3/b7-6+
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n/an/a 4.05E+4n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of human ERG over-expressed in HEK293 cell membrane by [3H]dofetilide binding assay


J Med Chem 57: 6083-91 (2014)


Article DOI: 10.1021/jm5004864
BindingDB Entry DOI: 10.7270/Q22R3T8G
More data for this
Ligand-Target Pair
Inorganic pyrophosphatase (MtPPiase)


(Mycobacterium tuberculosis)
BDBM205470
PNG
(PPiase inhibitor, 14)
Show SMILES CCCCCCN(CCCCCC)c1nc(nc(n1)-c1cccn1-c1ccccc1)N1CCCCCC1
Show InChI InChI=1S/C31H46N6/c1-3-5-7-14-22-35(23-15-8-6-4-2)30-32-29(33-31(34-30)36-24-16-9-10-17-25-36)28-21-18-26-37(28)27-19-12-11-13-20-27/h11-13,18-21,26H,3-10,14-17,22-25H2,1-2H3
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n/an/a 4.40E+4n/an/an/an/a7.525



University of Kentucky



Assay Description
The compounds were first mixed with tetrasodium PPi (final concentration of 100 μM) at concentrations specified in the text in the reaction buff...


ACS Chem Biol 11: 3084-3092 (2016)


Article DOI: 10.1021/acschembio.6b00510
BindingDB Entry DOI: 10.7270/Q2GF0SBF
More data for this
Ligand-Target Pair
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