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BDBM21690 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid::1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid::Bay 09867::CHEMBL8::Ciprinol::Cipro::Ciprofloxacin::US9138393, Ciprofloxacin HCl::US9144538, Ciprofloxacin HCl

SMILES: OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O

InChI Key: InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N

Data: 2 KI  37 IC50  1 Kd  1 EC50

PDB links: 6 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 41 hits for monomerid = 21690   
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
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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PubMed
0.654n/an/an/an/an/an/an/an/a



ETH Zurich (Swiss Federal Institute of Technology)

Curated by ChEMBL


Assay Description
Binding affinity to rat cerebral cortex histamine H3 receptor


Bioorg Med Chem 20: 2889-96 (2012)


Article DOI: 10.1016/j.bmc.2012.03.024
BindingDB Entry DOI: 10.7270/Q2JQ1258
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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>1.00E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
DNA Topoisomerase IV


(Bacillus subtilis)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 1.70E+3n/an/an/an/a7.530



Microbiotix



Assay Description
The 50% inhibitory concentration (IC50) is defined as the concentration of compound that inhibits the decatenation of kinetoplast DNA by 50%.


Antimicrob Agents Chemother 51: 119-27 (2007)


Article DOI: 10.1128/AAC.01311-05
BindingDB Entry DOI: 10.7270/Q2988599
More data for this
Ligand-Target Pair
DNA Gyrase


(Bacillus subtilis)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 6.30E+3n/an/an/an/a7.530



Microbiotix



Assay Description
The 50% inhibitory concentration (IC50) is defined as the concentration of compound that inhibits the decatenation of kinetoplast DNA by 50%.


Antimicrob Agents Chemother 51: 119-27 (2007)


Article DOI: 10.1128/AAC.01311-05
BindingDB Entry DOI: 10.7270/Q2988599
More data for this
Ligand-Target Pair
DNA gyrase


(Mycobacterium tuberculosis)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 1.00E+4n/an/an/an/an/an/a



John Innes Centre



Assay Description
Mycobacterium tuberculosis gyrase supercoiling, relaxation, and decatenation assays were carried out as described previously.


J Biol Chem 288: 5149-56 (2013)


Article DOI: 10.1074/jbc.M112.419069
BindingDB Entry DOI: 10.7270/Q2V69H6R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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US Patent
n/an/a>1.00E+4n/an/an/an/an/an/a



The Procter & Gamble Company

US Patent


Assay Description
A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. ...


US Patent US9138393 (2015)


BindingDB Entry DOI: 10.7270/Q2GF0S8J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Procter & Gamble Company

US Patent


Assay Description
Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute ...


US Patent US9144538 (2015)


BindingDB Entry DOI: 10.7270/Q22806DV
More data for this
Ligand-Target Pair
UvrD helicase (PfUDN)


(Plasmodium falciparum)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 9.90E+3n/an/an/an/a8.037



International Centre for Genetic Engineering and Biotechnology



Assay Description
The hydrolysis of ATP catalyzed by PfUDN was assayed by measuring the formation of Pi from [γ-32P] ATP. The reaction mixture of 10 μl conta...


BMC Biochem 15: 9 (2014)


Article DOI: 10.1186/1471-2091-15-9
BindingDB Entry DOI: 10.7270/Q25H7F45
More data for this
Ligand-Target Pair
Isocitrate lyase (ICL)


(Mycobacterium tuberculosis)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a>1.89E+5n/an/an/an/an/a37



Birla Institute of Technology & Science-Pilani, Hyderabad Campus



Assay Description
Isocitrate lyase activity was determined at 37°C by measuringthe formation of glyoxylate phenylhydrazone at 324 nm [Bai et al., Drug Dev. Res., 6...


J Enzyme Inhib Med Chem 25: 765-72 (2010)


Article DOI: 10.3109/14756360903425221
BindingDB Entry DOI: 10.7270/Q28914R3
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 500n/an/an/an/an/an/a



Morphochem AG

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA gyrase enzyme was determined by supercoiling assay with Escherichia coli DNA gyrase


Bioorg Med Chem Lett 13: 4229-33 (2003)


Article DOI: 10.1016/j.bmcl.2003.07.028
BindingDB Entry DOI: 10.7270/Q2GX49Z2
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 3.10n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against DNA gyrase from Escherichia coli H560


J Med Chem 48: 1229-36 (2005)


Article DOI: 10.1021/jm0401356
BindingDB Entry DOI: 10.7270/Q23B61N6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Central Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 integrase strand transfer activity


J Med Chem 49: 1506-8 (2006)


Article DOI: 10.1021/jm0600139
BindingDB Entry DOI: 10.7270/Q2H131NP
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 200n/an/an/an/an/an/a



University of Hawai'i at Hilo

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase assessed as supercoiled plasmid DNA formation after 30 mins by electrophoretic analysis


J Med Chem 57: 8398-420 (2014)


Article DOI: 10.1021/jm500853v
BindingDB Entry DOI: 10.7270/Q25M679K
More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/an/an/a 30n/an/an/an/a


TBA

Assay Description
Inhibitory activity against HeLa cell Topoisomerase II


Citation and Details

BindingDB Entry DOI: 10.7270/Q2TX3HJW
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 300n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of DNA gyrase supercoiling in Escherichia coli ATCC 25922


J Med Chem 49: 39-42 (2006)


Article DOI: 10.1021/jm051066d
BindingDB Entry DOI: 10.7270/Q24B30W3
More data for this
Ligand-Target Pair
Topoisomerase IV subunit A


(Staphylococcus aureus)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of topoisomerase 4 decatenation in Staphylococcus aureus ATCC 29213


J Med Chem 49: 39-42 (2006)


Article DOI: 10.1021/jm051066d
BindingDB Entry DOI: 10.7270/Q24B30W3
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 150n/an/an/an/an/an/a



Medical University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase after 1 hr by agarose gel electrophoresis


Eur J Med Chem 97: 94-103 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.058
BindingDB Entry DOI: 10.7270/Q2ZG6TZW
More data for this
Ligand-Target Pair
Topoisomerase IV subunit A


(Staphylococcus aureus)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4


Bioorg Med Chem Lett 16: 1277-81 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.064
BindingDB Entry DOI: 10.7270/Q26D5SKN
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 300n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against wild type Escherichia coli gyrase


Bioorg Med Chem Lett 16: 1272-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.065
BindingDB Entry DOI: 10.7270/Q22R3R76
More data for this
Ligand-Target Pair
Topoisomerase IV subunit A


(Staphylococcus aureus)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against wild type Staphylococcus aureus topoisomerase 4


Bioorg Med Chem Lett 16: 1272-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.065
BindingDB Entry DOI: 10.7270/Q22R3R76
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 200n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli gyrase


J Med Chem 49: 6435-8 (2006)


Article DOI: 10.1021/jm060505l
BindingDB Entry DOI: 10.7270/Q21N80RC
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 270n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay


J Med Chem 57: 9078-95 (2014)


Article DOI: 10.1021/jm501174m
BindingDB Entry DOI: 10.7270/Q2F76FB6
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 300n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of reconstituted Escherichia coli DNA gyrase subunit AB assessed as reduction of DNA supercoiling activity using pBR322 DNA substrate


Antimicrob Agents Chemother 52: 1382-90 (2008)


Article DOI: 10.1128/AAC.01551-07
BindingDB Entry DOI: 10.7270/Q2348KKM
More data for this
Ligand-Target Pair
Multidrug resistance protein mdtK


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/an/a 9.09E+4n/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli K-12 multidrug efflux protein YdhE expressed in Escherichia coli AG100AX in presence of 0.02% DDM surfactant by ...


Antimicrob Agents Chemother 52: 3052-60 (2008)


Article DOI: 10.1128/AAC.00475-08
BindingDB Entry DOI: 10.7270/Q2BC3ZT0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 9.55E+5n/an/an/an/an/an/a



Gedeon Richter Ltd

Curated by ChEMBL


Assay Description
Inhibition of human Potassium channel HERG expressed in mammalian cells


Bioorg Med Chem Lett 13: 2773-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00492-x
BindingDB Entry DOI: 10.7270/Q2QZ2BGZ
More data for this
Ligand-Target Pair
DNA Gyrase


(Staphylococcus aureus)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 1.28E+5n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB assessed as pBR322 supercoiling after 1 hr


J Med Chem 56: 7396-415 (2013)


Article DOI: 10.1021/jm400963y
BindingDB Entry DOI: 10.7270/Q2HT2QRV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Topoisomerase IV


(Staphylococcus aureus)
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr


J Med Chem 56: 7396-415 (2013)


Article DOI: 10.1021/jm400963y
BindingDB Entry DOI: 10.7270/Q2HT2QRV
More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 905n/an/an/an/an/an/a



Sterling-Winthrop Research Institute

Curated by ChEMBL


Assay Description
Gyrase inhibitory activity against Escherichia coli


J Med Chem 31: 1694-7 (1988)


Article DOI: 10.1021/jm00117a005
BindingDB Entry DOI: 10.7270/Q2RX9F84
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 9.55E+5n/an/an/an/an/an/a



Reverse proteomics research institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against potassium channel HERG


Bioorg Med Chem Lett 15: 2886-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.080
BindingDB Entry DOI: 10.7270/Q29S1S7C
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 9.55E+5n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by whole cell patch clamp technique


Bioorg Med Chem 16: 6252-60 (2008)


Article DOI: 10.1016/j.bmc.2008.04.028
BindingDB Entry DOI: 10.7270/Q25D8T25
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 1.59E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
50% inhibitory concentration against DNA-gyrase


J Med Chem 31: 503-6 (1988)


Article DOI: 10.1021/jm00398a003
BindingDB Entry DOI: 10.7270/Q23B62BK
More data for this
Ligand-Target Pair
DNA Gyrase


(Escherichia coli (strain K12))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 5.30n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of the gyrase mediated cleavage of supercoiled DNA


J Med Chem 36: 1964-70 (1993)


Article DOI: 10.1021/jm00066a005
BindingDB Entry DOI: 10.7270/Q2F191XX
More data for this
Ligand-Target Pair
DNA topoisomerase II


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 0.200n/an/an/an/an/an/a



Kanebo Ltd.

Curated by ChEMBL


Assay Description
The inhibitory activity was measured for the supercoiling activity of DNA gyrase isolated from Escherichia coli K-12 C600.


J Med Chem 35: 94-9 (1992)


Article DOI: 10.1021/jm00079a011
BindingDB Entry DOI: 10.7270/Q2D79DNN
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a>1.35E+5n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate t...


Toxicol Sci 118: 485-500 (2010)


Article DOI: 10.1093/toxsci/kfq269
BindingDB Entry DOI: 10.7270/Q26Q20JN
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...


Drug Metab Dispos 40: 2332-41 (2012)


Article DOI: 10.1124/dmd.112.047068
BindingDB Entry DOI: 10.7270/Q2ZP488M
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 2


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Achillion Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in mammalian cells by patch clamp method


J Med Chem 54: 3418-25 (2011)


Article DOI: 10.1021/jm2002124
BindingDB Entry DOI: 10.7270/Q2MW2J84
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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n/an/a 9.55E+5n/an/an/an/an/an/a



TCG Lifesciences Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Eur J Med Chem 46: 618-30 (2011)


Article DOI: 10.1016/j.ejmech.2010.11.042
BindingDB Entry DOI: 10.7270/Q2WQ052W
More data for this
Ligand-Target Pair