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Compile Data Set for Download or QSAR

Found 18 hits with Last Name = 'shoen' and Initial = 'c'   
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
Peptide deformylase


(Mycobacterium tuberculosis)
BDBM50255003
PNG
(CHEMBL519613 | N-((R)-3-((S)-2-(1H-benzo[d]imidazo...)
Show SMILES ON(C[C@@H](CC1CC1)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1)C=O |r|
Show InChI InChI=1S/C19H24N4O3/c24-12-22(26)11-14(10-13-7-8-13)19(25)23-9-3-6-17(23)18-20-15-4-1-2-5-16(15)21-18/h1-2,4-5,12-14,17,26H,3,6-11H2,(H,20,21)/t14-,17+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay


Bioorg Med Chem Lett 18: 6568-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.040
BindingDB Entry DOI: 10.7270/Q2VX0GCD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Peptide deformylase


(Mycobacterium tuberculosis)
BDBM50255000
PNG
(CHEMBL443904 | N-((R)-2-((S)-2-(1H-benzo[d]imidazo...)
Show SMILES CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C19H26N4O3/c1-2-3-7-14(12-22(26)13-24)19(25)23-11-6-10-17(23)18-20-15-8-4-5-9-16(15)21-18/h4-5,8-9,13-14,17,26H,2-3,6-7,10-12H2,1H3,(H,20,21)/t14-,17+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay


Bioorg Med Chem Lett 18: 6568-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.040
BindingDB Entry DOI: 10.7270/Q2VX0GCD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Peptide deformylase


(Mycobacterium tuberculosis)
BDBM50255032
PNG
(CHEMBL465740 | N-((R)-2-((S)-2-(benzo[d]oxazol-2-y...)
Show SMILES CCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C20H27N3O4/c1-2-3-4-8-15(13-22(26)14-24)20(25)23-12-7-10-17(23)19-21-16-9-5-6-11-18(16)27-19/h5-6,9,11,14-15,17,26H,2-4,7-8,10,12-13H2,1H3/t15-,17+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay


Bioorg Med Chem Lett 18: 6568-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.040
BindingDB Entry DOI: 10.7270/Q2VX0GCD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Peptide deformylase


(Mycobacterium tuberculosis)
BDBM50255030
PNG
(CHEMBL506649 | N-((R)-2-((S)-2-(benzo[d]oxazol-2-y...)
Show SMILES CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C19H25N3O4/c1-2-3-7-14(12-21(25)13-23)19(24)22-11-6-9-16(22)18-20-15-8-4-5-10-17(15)26-18/h4-5,8,10,13-14,16,25H,2-3,6-7,9,11-12H2,1H3/t14-,16+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay


Bioorg Med Chem Lett 18: 6568-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.040
BindingDB Entry DOI: 10.7270/Q2VX0GCD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptide deformylase


(Mycobacterium tuberculosis)
BDBM50255002
PNG
(CHEMBL482180 | N-((R)-2-((S)-2-(1H-benzo[d]imidazo...)
Show SMILES CCCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C20H28N4O3/c1-2-3-4-8-15(13-23(27)14-25)20(26)24-12-7-11-18(24)19-21-16-9-5-6-10-17(16)22-19/h5-6,9-10,14-15,18,27H,2-4,7-8,11-13H2,1H3,(H,21,22)/t15-,18+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay


Bioorg Med Chem Lett 18: 6568-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.040
BindingDB Entry DOI: 10.7270/Q2VX0GCD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Peptide deformylase


(Mycobacterium tuberculosis)
BDBM50255065
PNG
((S)-2-((S)-2-(1H-benzo[d]imidazol-2-yl)pyrrolidine...)
Show SMILES CCCC[C@H](C(=O)NO)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C18H24N4O3/c1-2-3-7-12(17(23)21-25)18(24)22-11-6-10-15(22)16-19-13-8-4-5-9-14(13)20-16/h4-5,8-9,12,15,25H,2-3,6-7,10-11H2,1H3,(H,19,20)(H,21,23)/t12-,15+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay


Bioorg Med Chem Lett 18: 6568-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.040
BindingDB Entry DOI: 10.7270/Q2VX0GCD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Peptide deformylase


(Mycobacterium tuberculosis)
BDBM50255033
PNG
(CHEMBL463859 | N-((R)-3-((S)-2-(benzo[d]oxazol-2-y...)
Show SMILES ON(C[C@@H](CC1CC1)C(=O)N1CCC[C@H]1c1nc2ccccc2o1)C=O |r|
Show InChI InChI=1S/C19H23N3O4/c23-12-21(25)11-14(10-13-7-8-13)19(24)22-9-3-5-16(22)18-20-15-4-1-2-6-17(15)26-18/h1-2,4,6,12-14,16,25H,3,5,7-11H2/t14-,16+/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay


Bioorg Med Chem Lett 18: 6568-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.040
BindingDB Entry DOI: 10.7270/Q2VX0GCD
More data for this
Ligand-Target Pair
Peptide deformylase


(Mycobacterium tuberculosis)
BDBM50255001
PNG
(CHEMBL482179 | N-((R)-2-((S)-2-(1H-benzo[d]imidazo...)
Show SMILES CCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C18H24N4O3/c1-2-6-13(11-21(25)12-23)18(24)22-10-5-9-16(22)17-19-14-7-3-4-8-15(14)20-17/h3-4,7-8,12-13,16,25H,2,5-6,9-11H2,1H3,(H,19,20)/t13-,16+/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay


Bioorg Med Chem Lett 18: 6568-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.040
BindingDB Entry DOI: 10.7270/Q2VX0GCD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Peptide deformylase


(Mycobacterium tuberculosis)
BDBM50255031
PNG
(CHEMBL480220 | N-((R)-2-((S)-2-(benzo[d]oxazol-2-y...)
Show SMILES CCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C18H23N3O4/c1-2-6-13(11-20(24)12-22)18(23)21-10-5-8-15(21)17-19-14-7-3-4-9-16(14)25-17/h3-4,7,9,12-13,15,24H,2,5-6,8,10-11H2,1H3/t13-,15+/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay


Bioorg Med Chem Lett 18: 6568-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.040
BindingDB Entry DOI: 10.7270/Q2VX0GCD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Peptide deformylase


(Mycobacterium tuberculosis)
BDBM50255066
PNG
((S)-2-((S)-2-(benzo[d]oxazol-2-yl)pyrrolidine-1-ca...)
Show SMILES CCCC[C@H](C(=O)NO)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C18H23N3O4/c1-2-3-7-12(16(22)20-24)18(23)21-11-6-9-14(21)17-19-13-8-4-5-10-15(13)25-17/h4-5,8,10,12,14,24H,2-3,6-7,9,11H2,1H3,(H,20,22)/t12-,14+/m1/s1
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n/an/a 49n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay


Bioorg Med Chem Lett 18: 6568-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.040
BindingDB Entry DOI: 10.7270/Q2VX0GCD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Peptide deformylase


(Mycobacterium tuberculosis)
BDBM50255004
PNG
(CHEMBL481391 | N-((R)-3-((S)-2-(1H-benzo[d]imidazo...)
Show SMILES ON(C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1)C=O |r|
Show InChI InChI=1S/C22H24N4O3/c27-15-25(29)14-17(13-16-7-2-1-3-8-16)22(28)26-12-6-11-20(26)21-23-18-9-4-5-10-19(18)24-21/h1-5,7-10,15,17,20,29H,6,11-14H2,(H,23,24)/t17-,20+/m1/s1
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n/an/a 68n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay


Bioorg Med Chem Lett 18: 6568-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.040
BindingDB Entry DOI: 10.7270/Q2VX0GCD
More data for this
Ligand-Target Pair
Peptide deformylase


(Mycobacterium tuberculosis)
BDBM50255034
PNG
(CHEMBL518077 | N-((R)-3-((S)-2-(benzo[d]oxazol-2-y...)
Show SMILES ON(C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1c1nc2ccccc2o1)C=O |r|
Show InChI InChI=1S/C22H23N3O4/c26-15-24(28)14-17(13-16-7-2-1-3-8-16)22(27)25-12-6-10-19(25)21-23-18-9-4-5-11-20(18)29-21/h1-5,7-9,11,15,17,19,28H,6,10,12-14H2/t17-,19+/m1/s1
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n/an/a 161n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay


Bioorg Med Chem Lett 18: 6568-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.040
BindingDB Entry DOI: 10.7270/Q2VX0GCD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Peptide deformylase


(Mycobacterium tuberculosis)
BDBM50255063
PNG
((R)-3-((S)-2-(1H-benzo[d]imidazol-2-yl)pyrrolidine...)
Show SMILES CCCC[C@H](CC(O)=O)C(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C19H25N3O3/c1-2-3-7-13(12-17(23)24)19(25)22-11-6-10-16(22)18-20-14-8-4-5-9-15(14)21-18/h4-5,8-9,13,16H,2-3,6-7,10-12H2,1H3,(H,20,21)(H,23,24)/t13-,16+/m1/s1
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n/an/a 202n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay


Bioorg Med Chem Lett 18: 6568-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.040
BindingDB Entry DOI: 10.7270/Q2VX0GCD
More data for this
Ligand-Target Pair
Peptide deformylase


(Mycobacterium tuberculosis)
BDBM50255064
PNG
((R)-3-((S)-2-(benzo[d]oxazol-2-yl)pyrrolidine-1-ca...)
Show SMILES CCCC[C@H](CC(O)=O)C(=O)N1CCC[C@H]1c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C19H24N2O4/c1-2-3-7-13(12-17(22)23)19(24)21-11-6-9-15(21)18-20-14-8-4-5-10-16(14)25-18/h4-5,8,10,13,15H,2-3,6-7,9,11-12H2,1H3,(H,22,23)/t13-,15+/m1/s1
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n/an/a 803n/an/an/an/an/an/a



Novartis Institute for Tropical Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis peptide deformylase expressed in Escherichia coli M15(pREp4) by microplate assay


Bioorg Med Chem Lett 18: 6568-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.040
BindingDB Entry DOI: 10.7270/Q2VX0GCD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
DNA gyrase subunit A


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50330327
PNG
((R)-7-(3-(2-aminopropan-2-yl)pyrrolidin-1-yl)-9-cy...)
Show SMILES COc1c(N2CC[C@H](C2)C(C)(C)N)c(F)cc2c1n(C1CC1)c1s[nH]c(=O)c1c2=O |r|
Show InChI InChI=1S/C21H25FN4O3S/c1-21(2,23)10-6-7-25(9-10)16-13(22)8-12-15(18(16)29-3)26(11-4-5-11)20-14(17(12)27)19(28)24-30-20/h8,10-11H,4-7,9,23H2,1-3H3,(H,24,28)/t10-/m1/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DNA supercoiling activity of wild type Mycobacterium tuberculosis DNA gyrase A


Antimicrob Agents Chemother 54: 3478-80 (2010)


Article DOI: 10.1128/AAC.00287-10
BindingDB Entry DOI: 10.7270/Q2959HS2
More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50131428
PNG
(1-Cyclopropyl-6-fluoro-8-methoxy-7-(1S,7aS)-octahy...)
Show SMILES COc1c(N2CC3CCCNC3C2)c(F)cc2C(=O)C(CN(C3CC3)c12)C(O)=O
Show InChI InChI=1S/C21H26FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,11-12,14,16,23H,2-6,8-10H2,1H3,(H,27,28)
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n/an/a 9.20E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DNA supercoiling activity of wild type Mycobacterium tuberculosis DNA gyrase A


Antimicrob Agents Chemother 54: 3478-80 (2010)


Article DOI: 10.1128/AAC.00287-10
BindingDB Entry DOI: 10.7270/Q2959HS2
More data for this
Ligand-Target Pair
DNA gyrase subunit A


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50117914
PNG
(1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-...)
Show SMILES COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
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n/an/a 9.40E+3n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DNA supercoiling activity of wild type Mycobacterium tuberculosis DNA gyrase A


Antimicrob Agents Chemother 54: 3478-80 (2010)


Article DOI: 10.1128/AAC.00287-10
BindingDB Entry DOI: 10.7270/Q2959HS2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit A


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50131445
PNG
((3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)...)
Show SMILES COC(=O)c1cn2[C@@H](C)COc3c(N4CCN(C)CC4)c(F)cc(c23)c1=O
Show InChI InChI=1S/C19H22FN3O4/c1-11-10-27-18-15-12(17(24)13(9-23(11)15)19(25)26-3)8-14(20)16(18)22-6-4-21(2)5-7-22/h8-9,11H,4-7,10H2,1-3H3/t11-/m0/s1
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PubMed
n/an/a 5.20E+4n/an/an/an/an/an/a



Achillion Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DNA supercoiling activity of wild type Mycobacterium tuberculosis DNA gyrase A


Antimicrob Agents Chemother 54: 3478-80 (2010)


Article DOI: 10.1128/AAC.00287-10
BindingDB Entry DOI: 10.7270/Q2959HS2
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Ligand-Target Pair