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Compile Data Set for Download or QSAR

Found 23 hits with Last Name = 'bodnar' and Initial = 'al'   
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
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM50161753
PNG
(CHEMBL554984 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |wU:10.10,(-6.01,-2.41,;-4.68,-1.64,;-3.35,-2.41,;-2.01,-1.64,;-2.01,-.08,;-3.35,.69,;-4.68,-.08,;-.68,.69,;-.69,2.23,;.66,-.08,;1.99,.69,;1.98,2.23,;3.25,3,;4.04,1.67,;2.55,1.28,;3.32,-.08,;4.65,.69,;4.65,2.23,)|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
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27n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of methyllycaconitine (MLA) binding to Nicotinic acetylcholine receptor alpha-7 in rat brain homogenates


J Med Chem 48: 905-8 (2005)


Article DOI: 10.1021/jm049363q
BindingDB Entry DOI: 10.7270/Q2ZC83MF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)
BDBM50161753
PNG
(CHEMBL554984 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |wU:10.10,(-6.01,-2.41,;-4.68,-1.64,;-3.35,-2.41,;-2.01,-1.64,;-2.01,-.08,;-3.35,.69,;-4.68,-.08,;-.68,.69,;-.69,2.23,;.66,-.08,;1.99,.69,;1.98,2.23,;3.25,3,;4.04,1.67,;2.55,1.28,;3.32,-.08,;4.65,.69,;4.65,2.23,)|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
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1.66E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor from rat brain homogenates


J Med Chem 48: 905-8 (2005)


Article DOI: 10.1021/jm049363q
BindingDB Entry DOI: 10.7270/Q2ZC83MF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)
BDBM50161753
PNG
(CHEMBL554984 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...)
Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |wU:10.10,(-6.01,-2.41,;-4.68,-1.64,;-3.35,-2.41,;-2.01,-1.64,;-2.01,-.08,;-3.35,.69,;-4.68,-.08,;-.68,.69,;-.69,2.23,;.66,-.08,;1.99,.69,;1.98,2.23,;3.25,3,;4.04,1.67,;2.55,1.28,;3.32,-.08,;4.65,.69,;4.65,2.23,)|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
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n/an/a 4.54E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Functional antagonism of rat 5-hydroxytryptamine 3 receptor in cell-based FLIPR assay


J Med Chem 48: 905-8 (2005)


Article DOI: 10.1021/jm049363q
BindingDB Entry DOI: 10.7270/Q2ZC83MF
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102059
PNG
((3R,4R)-3-[2-(5-Bromo-2-chloro-phenyl)-ethyl]-4-fl...)
Show SMILES F[C@@H]1CCNC[C@H]1CCc1cc(Br)ccc1Cl
Show InChI InChI=1S/C13H16BrClFN/c14-11-3-4-12(15)9(7-11)1-2-10-8-17-6-5-13(10)16/h3-4,7,10,13,17H,1-2,5-6,8H2/t10-,13-/m1/s1
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n/an/a 9.00E+4n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102064
PNG
(3-[2-(5-Bromo-2-chloro-phenyl)-vinyl]-piperidine; ...)
Show SMILES Clc1ccc(Br)cc1\C=C\C1CCCNC1
Show InChI InChI=1S/C13H15BrClN/c14-12-5-6-13(15)11(8-12)4-3-10-2-1-7-16-9-10/h3-6,8,10,16H,1-2,7,9H2/b4-3+
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n/an/a 1.40E+5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102057
PNG
(3-[2-(5-Bromo-2-chloro-phenyl)-ethyl]-piperidine; ...)
Show SMILES Clc1ccc(Br)cc1CCC1CCCNC1
Show InChI InChI=1S/C13H17BrClN/c14-12-5-6-13(15)11(8-12)4-3-10-2-1-7-16-9-10/h5-6,8,10,16H,1-4,7,9H2
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n/an/a 1.85E+5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102061
PNG
(3-[2-(2,5-Dichloro-phenyl)-ethyl]-piperidine | CHE...)
Show SMILES Clc1ccc(Cl)c(CCC2CCCNC2)c1
Show InChI InChI=1S/C13H17Cl2N/c14-12-5-6-13(15)11(8-12)4-3-10-2-1-7-16-9-10/h5-6,8,10,16H,1-4,7,9H2
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n/an/a 1.95E+5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102051
PNG
(3-[2-(3,4-Dichloro-phenyl)-ethyl]-piperidine | CHE...)
Show SMILES Clc1ccc(CCC2CCCNC2)cc1Cl
Show InChI InChI=1S/C13H17Cl2N/c14-12-6-5-10(8-13(12)15)3-4-11-2-1-7-16-9-11/h5-6,8,11,16H,1-4,7,9H2
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n/an/a 2.00E+5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102060
PNG
(3-[2-(2,6-Dichloro-phenyl)-ethyl]-piperidine | CHE...)
Show SMILES Clc1cccc(Cl)c1CCC1CCCNC1
Show InChI InChI=1S/C13H17Cl2N/c14-12-4-1-5-13(15)11(12)7-6-10-3-2-8-16-9-10/h1,4-5,10,16H,2-3,6-9H2
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n/an/a 2.90E+5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102056
PNG
(3-[2-(3,5-Bis-trifluoromethyl-phenyl)-ethyl]-piper...)
Show SMILES FC(F)(F)c1cc(CCC2CCCNC2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C15H17F6N/c16-14(17,18)12-6-11(7-13(8-12)15(19,20)21)4-3-10-2-1-5-22-9-10/h6-8,10,22H,1-5,9H2
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n/an/a 3.00E+5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102067
PNG
((3S,4S)-3-[3-(5-Bromo-2-chloro-phenyl)-propyl]-4-f...)
Show SMILES F[C@H]1CCNC[C@@H]1CCCc1cc(Br)ccc1Cl
Show InChI InChI=1S/C14H18BrClFN/c15-12-4-5-13(16)10(8-12)2-1-3-11-9-18-7-6-14(11)17/h4-5,8,11,14,18H,1-3,6-7,9H2/t11-,14-/m0/s1
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n/an/a 4.00E+5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102052
PNG
(5-(5-bromo-2-chlorobenzyl)-4-fluoro-1,2,3,6-tetrah...)
Show SMILES FC1=C(Cc2cc(Br)ccc2Cl)CNCC1 |c:1|
Show InChI InChI=1S/C12H12BrClFN/c13-10-1-2-11(14)8(6-10)5-9-7-16-4-3-12(9)15/h1-2,6,16H,3-5,7H2
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n/an/a 4.80E+5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102049
PNG
(5-(5-Bromo-2-chloro-benzyl)-1,2,3,6-tetrahydro-pyr...)
Show SMILES Clc1ccc(Br)cc1CC1=CCCNC1 |t:10|
Show InChI InChI=1S/C12H13BrClN/c13-11-3-4-12(14)10(7-11)6-9-2-1-5-15-8-9/h2-4,7,15H,1,5-6,8H2
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n/an/a 6.00E+5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102053
PNG
((S)-2-((S)-2-Amino-3-phenyl-propionylamino)-5-guan...)
Show SMILES [#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/t21-,22-/m0/s1
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n/an/a 7.30E+5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102050
PNG
((S)-3-(5-Bromo-2-chloro-benzyl)-piperidin-4-ol; hy...)
Show SMILES OC1CCNC[C@@H]1Cc1cc(Br)ccc1Cl
Show InChI InChI=1S/C12H15BrClNO/c13-10-1-2-11(14)8(6-10)5-9-7-15-4-3-12(9)16/h1-2,6,9,12,15-16H,3-5,7H2/t9-,12?/m0/s1
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n/an/a>9.00E+5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102068
PNG
(3-Phenethyl-piperidine | CHEMBL55554)
Show SMILES C(Cc1ccccc1)C1CCCNC1
Show InChI InChI=1S/C13H19N/c1-2-5-12(6-3-1)8-9-13-7-4-10-14-11-13/h1-3,5-6,13-14H,4,7-11H2
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n/an/a>9.00E+5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102066
PNG
((3S,4S)-3-(5-Bromo-2-chloro-benzyl)-4-fluoro-piper...)
Show SMILES F[C@H]1CCNC[C@@H]1Cc1cc(Br)ccc1Cl
Show InChI InChI=1S/C12H14BrClFN/c13-10-1-2-11(14)8(6-10)5-9-7-16-4-3-12(9)15/h1-2,6,9,12,16H,3-5,7H2/t9-,12-/m0/s1
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n/an/a>9.00E+5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102065
PNG
(3-[2-(3-Chloro-2'-methoxy-biphenyl-4-yl)-ethyl]-pi...)
Show SMILES COc1ccccc1-c1ccc(CCC2CCCNC2)c(Cl)c1
Show InChI InChI=1S/C20H24ClNO/c1-23-20-7-3-2-6-18(20)17-11-10-16(19(21)13-17)9-8-15-5-4-12-22-14-15/h2-3,6-7,10-11,13,15,22H,4-5,8-9,12,14H2,1H3
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Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102063
PNG
(3-[2-(4-Ethoxy-phenyl)-ethyl]-piperidine | CHEMBL5...)
Show SMILES CCOc1ccc(CCC2CCCNC2)cc1
Show InChI InChI=1S/C15H23NO/c1-2-17-15-9-7-13(8-10-15)5-6-14-4-3-11-16-12-14/h7-10,14,16H,2-6,11-12H2,1H3
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n/an/a>9.00E+5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102062
PNG
(3-(5-Bromo-2-chloro-benzyl)-piperidin-4-one; hydro...)
Show SMILES Clc1ccc(Br)cc1CC1CNCCC1=O
Show InChI InChI=1S/C12H13BrClNO/c13-10-1-2-11(14)8(6-10)5-9-7-15-4-3-12(9)16/h1-2,6,9,15H,3-5,7H2
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n/an/a>9.00E+5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102058
PNG
((3S,4S)-3-(5-Bromo-2-chloro-benzyl)-piperidin-4-ol...)
Show SMILES O[C@H]1CCNC[C@@H]1Cc1cc(Br)ccc1Cl
Show InChI InChI=1S/C12H15BrClNO/c13-10-1-2-11(14)8(6-10)5-9-7-15-4-3-12(9)16/h1-2,6,9,12,15-16H,3-5,7H2/t9-,12-/m0/s1
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n/an/a>9.00E+5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102055
PNG
(4-(2-Piperidin-3-yl-ethyl)-benzonitrile | CHEMBL55...)
Show SMILES N#Cc1ccc(CCC2CCCNC2)cc1
Show InChI InChI=1S/C14H18N2/c15-10-13-6-3-12(4-7-13)5-8-14-2-1-9-16-11-14/h3-4,6-7,14,16H,1-2,5,8-9,11H2
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n/an/a>9.00E+5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair
Phospho-N-acetylmuramoyl-pentapeptide-transferase


(Escherichia coli (strain K12))
BDBM50102054
PNG
(3-[2-(2,5-Dimethyl-phenyl)-ethyl]-piperidine | CHE...)
Show SMILES Cc1ccc(C)c(CCC2CCCNC2)c1
Show InChI InChI=1S/C15H23N/c1-12-5-6-13(2)15(10-12)8-7-14-4-3-9-16-11-14/h5-6,10,14,16H,3-4,7-9,11H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>9.00E+5n/an/an/an/an/an/a



Pharmacia

Curated by ChEMBL


Assay Description
Inhibitory activity against accumulation of [14C]-labeled Linezolid within wild-type Escherichia coli K12 cells


Bioorg Med Chem Lett 11: 1903-6 (2001)


BindingDB Entry DOI: 10.7270/Q2251JPX
More data for this
Ligand-Target Pair