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Compile Data Set for Download or QSAR

Found 51 hits with Last Name = 'kirisits' and Initial = 'm'   
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
Protein kinase C theta type


(Homo sapiens (Human))		BDBM25558
PNG
(4-arylamino-3-pyridinecarbonitrile, 4p | 5-(3,4-di...)
Show SMILES COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1
Show InChI InChI=1S/C22H18N4O2/c1-27-20-6-3-14(10-21(20)28-2)18-13-24-12-16(11-23)22(18)26-17-4-5-19-15(9-17)7-8-25-19/h3-10,12-13,25H,1-2H3,(H,24,26)
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 79 -40.1 70n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...

J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM25543
PNG
(4-[(3-bromophenyl)amino]-5-(3,4-dimethoxyphenyl)py...)
Show SMILES COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1cccc(Br)c1
Show InChI InChI=1S/C20H16BrN3O2/c1-25-18-7-6-13(8-19(18)26-2)17-12-23-11-14(10-22)20(17)24-16-5-3-4-15(21)9-16/h3-9,11-12H,1-2H3,(H,23,24)
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 4.90E+3 -30.0 4.60E+3n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...

J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM25553
PNG
(4-[(2,4-dichlorophenyl)amino]-5-(3,4-dimethoxyphen...)
Show SMILES COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H15Cl2N3O2/c1-26-18-6-3-12(7-19(18)27-2)15-11-24-10-13(9-23)20(15)25-17-5-4-14(21)8-16(17)22/h3-8,10-11H,1-2H3,(H,24,25)
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n/an/a 80n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...

J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
Enoyl-acyl carrier reductase ENR


(Toxoplasma gondii)		BDBM50326333
PNG
(5-chloro-2-(4-nitrophenoxy)phenol | CHEMBL1240784)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C12H8ClNO4/c13-8-1-6-12(11(15)7-8)18-10-4-2-9(3-5-10)14(16)17/h1-7,15H
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n/an/a 130n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii enoyl reductase

J Med Chem 53: 6287-300 (2010)


Article DOI: 10.1021/jm9017724
BindingDB Entry DOI: 10.7270/Q2B858CM
More data for this
Ligand-Target Pair
Holo-[acyl-carrier-protein] synthase


(Bacillus subtilis)		BDBM50137236
PNG
(5-Acetylamino-2-{[2-(3-fluoro-4-trifluoromethyl-ph...)
Show SMILES CC(=O)Nc1ccc(\N=C\c2nc(oc2O)-c2ccc(c(F)c2)C(F)(F)F)c(c1)C(O)=O
Show InChI InChI=1S/C20H13F4N3O5/c1-9(28)26-11-3-5-15(12(7-11)18(29)30)25-8-16-19(31)32-17(27-16)10-2-4-13(14(21)6-10)20(22,23)24/h2-8,31H,1H3,(H,26,28)(H,29,30)/b25-8+
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n/an/a 130n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay

Bioorg Med Chem Lett 14: 37-41 (2003)


BindingDB Entry DOI: 10.7270/Q2B27TPZ
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM25554
PNG
(4-arylamino-3-pyridinecarbonitrile, 4l | 5-(3,4-di...)
Show SMILES COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc(C)cc1C
Show InChI InChI=1S/C22H21N3O2/c1-14-5-7-19(15(2)9-14)25-22-17(11-23)12-24-13-18(22)16-6-8-20(26-3)21(10-16)27-4/h5-10,12-13H,1-4H3,(H,24,25)
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n/an/a 160n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...

J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
Enoyl-acyl carrier reductase ENR


(Toxoplasma gondii)		BDBM50326320
PNG
(3-(2-Hydroxy-4-propylphenoxy)phenyl Boronic Acid |...)
Show SMILES CCCc1ccc(Oc2cccc(c2)B(O)O)c(O)c1
Show InChI InChI=1S/C15H17BO4/c1-2-4-11-7-8-15(14(17)9-11)20-13-6-3-5-12(10-13)16(18)19/h3,5-10,17-19H,2,4H2,1H3
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n/an/a 174n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii enoyl reductase

J Med Chem 53: 6287-300 (2010)


Article DOI: 10.1021/jm9017724
BindingDB Entry DOI: 10.7270/Q2B858CM
More data for this
Ligand-Target Pair
Holo-[acyl-carrier-protein] synthase


(Bacillus subtilis)		BDBM50137238
PNG
(2-{[2-(3-Fluoro-4-trifluoromethyl-phenyl)-5-oxo-ox...)
Show SMILES Cc1ccc(\N=C\c2nc(oc2O)-c2ccc(c(F)c2)C(F)(F)F)c(c1)C(O)=O
Show InChI InChI=1S/C19H12F4N2O4/c1-9-2-5-14(11(6-9)17(26)27)24-8-15-18(28)29-16(25-15)10-3-4-12(13(20)7-10)19(21,22)23/h2-8,28H,1H3,(H,26,27)/b24-8+
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n/an/a 270n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay

Bioorg Med Chem Lett 14: 37-41 (2003)


BindingDB Entry DOI: 10.7270/Q2B27TPZ
More data for this
Ligand-Target Pair
Enoyl-acyl carrier reductase ENR


(Toxoplasma gondii)		BDBM50326323
PNG
(4-(2,6-Dihydroxy-4-propylphenoxy)benzamide | CHEMB...)
Show SMILES CCCc1cc(O)c(Oc2ccc(cc2)C(N)=O)c(O)c1
Show InChI InChI=1S/C16H17NO4/c1-2-3-10-8-13(18)15(14(19)9-10)21-12-6-4-11(5-7-12)16(17)20/h4-9,18-19H,2-3H2,1H3,(H2,17,20)
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n/an/a 280n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii enoyl reductase

J Med Chem 53: 6287-300 (2010)


Article DOI: 10.1021/jm9017724
BindingDB Entry DOI: 10.7270/Q2B858CM
More data for this
Ligand-Target Pair
Enoyl-acyl carrier reductase ENR


(Toxoplasma gondii)		BDBM50326334
PNG
(5-chloro-2-(2-nitrophenoxy)phenol | CHEMBL1240785)
Show SMILES Oc1cc(Cl)ccc1Oc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C12H8ClNO4/c13-8-5-6-12(10(15)7-8)18-11-4-2-1-3-9(11)14(16)17/h1-7,15H
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n/an/a 290n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii enoyl reductase

J Med Chem 53: 6287-300 (2010)


Article DOI: 10.1021/jm9017724
BindingDB Entry DOI: 10.7270/Q2B858CM
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM25551
PNG
(4-arylamino-3-pyridinecarbonitrile, 4i | 5-(3,4-di...)
Show SMILES COc1ccc(Nc2c(cncc2-c2ccc(OC)c(OC)c2)C#N)cc1
Show InChI InChI=1S/C21H19N3O3/c1-25-17-7-5-16(6-8-17)24-21-15(11-22)12-23-13-18(21)14-4-9-19(26-2)20(10-14)27-3/h4-10,12-13H,1-3H3,(H,23,24)
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n/an/a 400n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...

J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM25555
PNG
(4-[(2,5-dichlorophenyl)amino]-5-(3,4-dimethoxyphen...)
Show SMILES COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C20H15Cl2N3O2/c1-26-18-6-3-12(7-19(18)27-2)15-11-24-10-13(9-23)20(15)25-17-8-14(21)4-5-16(17)22/h3-8,10-11H,1-2H3,(H,24,25)
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n/an/a 470n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...

J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
Enoyl-acyl carrier reductase ENR


(Toxoplasma gondii)		BDBM50326331
PNG
(2-(biphenyl-4-yloxy)-5-chlorophenol | CHEMBL124302...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C18H13ClO2/c19-15-8-11-18(17(20)12-15)21-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-12,20H
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n/an/a 490n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii enoyl reductase

J Med Chem 53: 6287-300 (2010)


Article DOI: 10.1021/jm9017724
BindingDB Entry DOI: 10.7270/Q2B858CM
More data for this
Ligand-Target Pair
Holo-[acyl-carrier-protein] synthase


(Bacillus subtilis)		BDBM50137242
PNG
(5-Methyl-2-{[5-oxo-2-(4-trifluoromethyl-phenyl)-ox...)
Show SMILES Cc1ccc(\N=C\c2nc(oc2O)-c2ccc(cc2)C(F)(F)F)c(c1)C(O)=O
Show InChI InChI=1S/C19H13F3N2O4/c1-10-2-7-14(13(8-10)17(25)26)23-9-15-18(27)28-16(24-15)11-3-5-12(6-4-11)19(20,21)22/h2-9,27H,1H3,(H,25,26)/b23-9+
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n/an/a 830n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay

Bioorg Med Chem Lett 14: 37-41 (2003)


BindingDB Entry DOI: 10.7270/Q2B27TPZ
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM25550
PNG
(4-arylamino-3-pyridinecarbonitrile, 4h | 5-(3,4-di...)
Show SMILES COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc(C)cc1
Show InChI InChI=1S/C21H19N3O2/c1-14-4-7-17(8-5-14)24-21-16(11-22)12-23-13-18(21)15-6-9-19(25-2)20(10-15)26-3/h4-10,12-13H,1-3H3,(H,23,24)
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n/an/a 900n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...

J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
Holo-[acyl-carrier-protein] synthase


(Bacillus subtilis)		BDBM50137227
PNG
(5-Chloro-2-{[2-(3-fluoro-4-trifluoromethyl-phenyl)...)
Show SMILES OC(=O)c1cc(Cl)ccc1\N=C\c1nc(oc1O)-c1ccc(c(F)c1)C(F)(F)F
Show InChI InChI=1S/C18H9ClF4N2O4/c19-9-2-4-13(10(6-9)16(26)27)24-7-14-17(28)29-15(25-14)8-1-3-11(12(20)5-8)18(21,22)23/h1-7,28H,(H,26,27)/b24-7+
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n/an/a 1.10E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay

Bioorg Med Chem Lett 14: 37-41 (2003)


BindingDB Entry DOI: 10.7270/Q2B27TPZ
More data for this
Ligand-Target Pair
Holo-[acyl-carrier-protein] synthase


(Bacillus subtilis)		BDBM50137229
PNG
(2-{[2-(4-Chloro-phenyl)-5-oxo-oxazol-(4E)-ylidenem...)
Show SMILES OC(=O)c1cc(I)ccc1\N=C\c1nc(oc1O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H10ClIN2O4/c18-10-3-1-9(2-4-10)15-21-14(17(24)25-15)8-20-13-6-5-11(19)7-12(13)16(22)23/h1-8,24H,(H,22,23)/b20-8+
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n/an/a 1.30E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay

Bioorg Med Chem Lett 14: 37-41 (2003)


BindingDB Entry DOI: 10.7270/Q2B27TPZ
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM25546
PNG
(4-arylamino-3-pyridinecarbonitrile, 4d | 5-(3,4-di...)
Show SMILES COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1cccc(F)c1
Show InChI InChI=1S/C20H16FN3O2/c1-25-18-7-6-13(8-19(18)26-2)17-12-23-11-14(10-22)20(17)24-16-5-3-4-15(21)9-16/h3-9,11-12H,1-2H3,(H,23,24)
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n/an/a 1.40E+3n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...

J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
Holo-[acyl-carrier-protein] synthase


(Bacillus subtilis)		BDBM50137234
PNG
(5-Bromo-2-{[2-(3-fluoro-4-trifluoromethyl-phenyl)-...)
Show SMILES OC(=O)c1cc(Br)ccc1\N=C\c1nc(oc1O)-c1ccc(c(F)c1)C(F)(F)F
Show InChI InChI=1S/C18H9BrF4N2O4/c19-9-2-4-13(10(6-9)16(26)27)24-7-14-17(28)29-15(25-14)8-1-3-11(12(20)5-8)18(21,22)23/h1-7,28H,(H,26,27)/b24-7+
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n/an/a 1.50E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay

Bioorg Med Chem Lett 14: 37-41 (2003)


BindingDB Entry DOI: 10.7270/Q2B27TPZ
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM25544
PNG
(4-arylamino-3-pyridinecarbonitrile, 4b | 5-(3,4-di...)
Show SMILES COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccccc1
Show InChI InChI=1S/C20H17N3O2/c1-24-18-9-8-14(10-19(18)25-2)17-13-22-12-15(11-21)20(17)23-16-6-4-3-5-7-16/h3-10,12-13H,1-2H3,(H,22,23)
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n/an/a 1.60E+3n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...

J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
Holo-[acyl-carrier-protein] synthase


(Bacillus subtilis)		BDBM50137233
PNG
(5-Fluoro-2-{[5-oxo-2-(4-trifluoromethyl-phenyl)-ox...)
Show SMILES OC(=O)c1cc(F)ccc1\N=C\c1nc(oc1O)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C18H10F4N2O4/c19-11-5-6-13(12(7-11)16(25)26)23-8-14-17(27)28-15(24-14)9-1-3-10(4-2-9)18(20,21)22/h1-8,27H,(H,25,26)/b23-8+
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n/an/a 1.90E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay

Bioorg Med Chem Lett 14: 37-41 (2003)


BindingDB Entry DOI: 10.7270/Q2B27TPZ
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM25560
PNG
(4-(2,3-dihydro-1H-inden-5-ylamino)-5-(3,4-dimethox...)
Show SMILES COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc2CCCc2c1
Show InChI InChI=1S/C23H21N3O2/c1-27-21-9-7-17(11-22(21)28-2)20-14-25-13-18(12-24)23(20)26-19-8-6-15-4-3-5-16(15)10-19/h6-11,13-14H,3-5H2,1-2H3,(H,25,26)
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n/an/a 2.00E+3n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...

J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
Enoyl-acyl carrier reductase ENR


(Toxoplasma gondii)		BDBM50326324
PNG
(1-(2-chlorobenzyl)-4-(3-(9H-carbazol-9-yl)propoxy)...)
Show SMILES Clc1ccccc1Cn1ccc(OCCCn2c3ccccc3c3ccccc23)cc1=O
Show InChI InChI=1S/C27H23ClN2O2/c28-24-11-4-1-8-20(24)19-29-16-14-21(18-27(29)31)32-17-7-15-30-25-12-5-2-9-22(25)23-10-3-6-13-26(23)30/h1-6,8-14,16,18H,7,15,17,19H2
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University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii enoyl reductase

J Med Chem 53: 6287-300 (2010)


Article DOI: 10.1021/jm9017724
BindingDB Entry DOI: 10.7270/Q2B858CM
More data for this
Ligand-Target Pair
Enoyl-acyl carrier reductase ENR


(Toxoplasma gondii)		BDBM50326322
PNG
(CHEMBL1243120 | Hexa-2,4-dienoic Acid(4-(2,4-Dichl...)
Show SMILES C\C=C\C=C\C(=O)Nc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
Show InChI InChI=1S/C18H15Cl2NO3/c1-2-3-4-5-18(23)21-13-7-9-17(15(22)11-13)24-16-8-6-12(19)10-14(16)20/h2-11,22H,1H3,(H,21,23)/b3-2+,5-4+
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii enoyl reductase

J Med Chem 53: 6287-300 (2010)


Article DOI: 10.1021/jm9017724
BindingDB Entry DOI: 10.7270/Q2B858CM
More data for this
Ligand-Target Pair
Holo-[acyl-carrier-protein] synthase


(Bacillus subtilis)		BDBM50137235
PNG
(5-Bromo-4-chloro-2-{[5-oxo-2-(4-trifluoromethyl-ph...)
Show SMILES OC(=O)c1cc(Br)c(Cl)cc1\N=C\c1nc(oc1O)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C18H9BrClF3N2O4/c19-11-5-10(16(26)27)13(6-12(11)20)24-7-14-17(28)29-15(25-14)8-1-3-9(4-2-8)18(21,22)23/h1-7,28H,(H,26,27)/b24-7+
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n/an/a 2.00E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay

Bioorg Med Chem Lett 14: 37-41 (2003)


BindingDB Entry DOI: 10.7270/Q2B27TPZ
More data for this
Ligand-Target Pair
Enoyl-acyl carrier reductase ENR


(Toxoplasma gondii)		BDBM50326321
PNG
(CHEMBL1243085 | Hexa-2,4-dienoic Acid(4-(4-Chloro-...)
Show SMILES C\C=C\C=C\C(=O)Nc1ccc(Oc2ccc(Cl)cc2O)cc1
Show InChI InChI=1S/C18H16ClNO3/c1-2-3-4-5-18(22)20-14-7-9-15(10-8-14)23-17-11-6-13(19)12-16(17)21/h2-12,21H,1H3,(H,20,22)/b3-2+,5-4+
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University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii enoyl reductase

J Med Chem 53: 6287-300 (2010)


Article DOI: 10.1021/jm9017724
BindingDB Entry DOI: 10.7270/Q2B858CM
More data for this
Ligand-Target Pair
Holo-[acyl-carrier-protein] synthase


(Bacillus subtilis)		BDBM50137239
PNG
(2-{[2-(4-Chloro-phenyl)-5-oxo-oxazol-(4E)-ylidenem...)
Show SMILES OC(=O)c1cc(F)ccc1\N=C\c1nc(oc1O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H10ClFN2O4/c18-10-3-1-9(2-4-10)15-21-14(17(24)25-15)8-20-13-6-5-11(19)7-12(13)16(22)23/h1-8,24H,(H,22,23)/b20-8+
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n/an/a 2.10E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay

Bioorg Med Chem Lett 14: 37-41 (2003)


BindingDB Entry DOI: 10.7270/Q2B27TPZ
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM25557
PNG
(4-arylamino-3-pyridinecarbonitrile, 4o | 5-(3,4-di...)
Show SMILES COc1ccc(Nc2c(cncc2-c2ccc(OC)c(OC)c2)C#N)cc1OC
Show InChI InChI=1S/C22H21N3O4/c1-26-18-7-5-14(9-20(18)28-3)17-13-24-12-15(11-23)22(17)25-16-6-8-19(27-2)21(10-16)29-4/h5-10,12-13H,1-4H3,(H,24,25)
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n/an/a 2.20E+3n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...

J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM25559
PNG
(4-arylamino-3-pyridinecarbonitrile, 4q | 5-(3,4-di...)
Show SMILES COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc2cc[nH]c2c1
Show InChI InChI=1S/C22H18N4O2/c1-27-20-6-4-15(9-21(20)28-2)18-13-24-12-16(11-23)22(18)26-17-5-3-14-7-8-25-19(14)10-17/h3-10,12-13,25H,1-2H3,(H,24,26)
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n/an/a 2.20E+3n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...

J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM25556
PNG
(4-[(3,4-dichlorophenyl)amino]-5-(3,4-dimethoxyphen...)
Show SMILES COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H15Cl2N3O2/c1-26-18-6-3-12(7-19(18)27-2)15-11-24-10-13(9-23)20(15)25-14-4-5-16(21)17(22)8-14/h3-8,10-11H,1-2H3,(H,24,25)
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n/an/a 2.40E+3n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...

J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
Enoyl-acyl carrier reductase ENR


(Toxoplasma gondii)		BDBM50326319
PNG
(5-chloro-2-(pyridin-3-yloxy)phenol | CHEMBL1240915)
Show SMILES Oc1cc(Cl)ccc1Oc1cccnc1
Show InChI InChI=1S/C11H8ClNO2/c12-8-3-4-11(10(14)6-8)15-9-2-1-5-13-7-9/h1-7,14H
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n/an/a 2.80E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii enoyl reductase

J Med Chem 53: 6287-300 (2010)


Article DOI: 10.1021/jm9017724
BindingDB Entry DOI: 10.7270/Q2B858CM
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM25549
PNG
(4-[(4-chlorophenyl)amino]-5-(3,4-dimethoxyphenyl)p...)
Show SMILES COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc(Cl)cc1
Show InChI InChI=1S/C20H16ClN3O2/c1-25-18-8-3-13(9-19(18)26-2)17-12-23-11-14(10-22)20(17)24-16-6-4-15(21)5-7-16/h3-9,11-12H,1-2H3,(H,23,24)
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n/an/a 2.80E+3n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...

J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
Enoyl-acyl carrier reductase ENR


(Toxoplasma gondii)		BDBM50326329
PNG
(5-Chloro-2-(2,4-dichlorophenoxy)phenyl Pivaloate |...)
Show SMILES CC(C)(C)C(=O)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C17H15Cl3O3/c1-17(2,3)16(21)23-15-9-11(19)5-7-14(15)22-13-6-4-10(18)8-12(13)20/h4-9H,1-3H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii enoyl reductase

J Med Chem 53: 6287-300 (2010)


Article DOI: 10.1021/jm9017724
BindingDB Entry DOI: 10.7270/Q2B858CM
More data for this
Ligand-Target Pair
Holo-[acyl-carrier-protein] synthase


(Bacillus subtilis)		BDBM50137230
PNG
(5-Bromo-2-{[2-(4-chloro-phenyl)-5-oxo-oxazol-(4E)-...)
Show SMILES OC(=O)c1cc(Br)ccc1\N=C\c1nc(oc1O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H10BrClN2O4/c18-10-3-6-13(12(7-10)16(22)23)20-8-14-17(24)25-15(21-14)9-1-4-11(19)5-2-9/h1-8,24H,(H,22,23)/b20-8+
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n/an/a 3.40E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay

Bioorg Med Chem Lett 14: 37-41 (2003)


BindingDB Entry DOI: 10.7270/Q2B27TPZ
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM25545
PNG
(4-[(3-chlorophenyl)amino]-5-(3,4-dimethoxyphenyl)p...)
Show SMILES COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1cccc(Cl)c1
Show InChI InChI=1S/C20H16ClN3O2/c1-25-18-7-6-13(8-19(18)26-2)17-12-23-11-14(10-22)20(17)24-16-5-3-4-15(21)9-16/h3-9,11-12H,1-2H3,(H,23,24)
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n/an/a 3.90E+3n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...

J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
Holo-[acyl-carrier-protein] synthase


(Bacillus subtilis)		BDBM50137231
PNG
(5-Methyl-2-{[5-oxo-2-(3-trifluoromethoxy-phenyl)-o...)
Show SMILES Cc1ccc(\N=C\c2nc(oc2O)-c2cccc(OC(F)(F)F)c2)c(c1)C(O)=O
Show InChI InChI=1S/C19H13F3N2O5/c1-10-5-6-14(13(7-10)17(25)26)23-9-15-18(27)28-16(24-15)11-3-2-4-12(8-11)29-19(20,21)22/h2-9,27H,1H3,(H,25,26)/b23-9+
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n/an/a 4.40E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against acyl carrier protein synthase (AcpS) in Bacillus subtilis GST-Acp-HTRFassay

Bioorg Med Chem Lett 14: 37-41 (2003)


BindingDB Entry DOI: 10.7270/Q2B27TPZ
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM25552
PNG
(4-arylamino-3-pyridinecarbonitrile, 4j | 5-(3,4-di...)
Show SMILES COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H21N3O3/c1-30-24-13-8-18(14-25(24)31-2)23-17-28-16-19(15-27)26(23)29-20-9-11-22(12-10-20)32-21-6-4-3-5-7-21/h3-14,16-17H,1-2H3,(H,28,29)
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n/an/a 8.40E+3n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...

J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
Holo-[acyl-carrier-protein] synthase


(Bacillus subtilis)		BDBM50137240
PNG
(2-{[2-(4-Chloro-phenyl)-5-oxo-oxazol-(4E)-ylidenem...)
Show SMILES OC(=O)c1ccccc1\N=C\c1nc(oc1O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H11ClN2O4/c18-11-7-5-10(6-8-11)15-20-14(17(23)24-15)9-19-13-4-2-1-3-12(13)16(21)22/h1-9,23H,(H,21,22)/b19-9+
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n/an/a 1.50E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay

Bioorg Med Chem Lett 14: 37-41 (2003)


BindingDB Entry DOI: 10.7270/Q2B27TPZ
More data for this
Ligand-Target Pair
Holo-[acyl-carrier-protein] synthase


(Bacillus subtilis)		BDBM50137237
PNG
(5-Bromo-2-{[5-oxo-2-(3-trifluoromethoxy-phenyl)-ox...)
Show SMILES OC(=O)c1cc(Br)ccc1\N=C\c1nc(oc1O)-c1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C18H10BrF3N2O5/c19-10-4-5-13(12(7-10)16(25)26)23-8-14-17(27)28-15(24-14)9-2-1-3-11(6-9)29-18(20,21)22/h1-8,27H,(H,25,26)/b23-8+
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n/an/a 1.50E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay

Bioorg Med Chem Lett 14: 37-41 (2003)


BindingDB Entry DOI: 10.7270/Q2B27TPZ
More data for this
Ligand-Target Pair
Enoyl-acyl carrier reductase ENR


(Toxoplasma gondii)		BDBM50326328
PNG
(4-((4-(benzyloxy)-2-oxopyridin-1(2H)-yl)methyl)-3-...)
Show SMILES Clc1cc(ccc1Cn1ccc(OCc2ccccc2)cc1=O)C#N
Show InChI InChI=1S/C20H15ClN2O2/c21-19-10-16(12-22)6-7-17(19)13-23-9-8-18(11-20(23)24)25-14-15-4-2-1-3-5-15/h1-11H,13-14H2
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University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii enoyl reductase

J Med Chem 53: 6287-300 (2010)


Article DOI: 10.1021/jm9017724
BindingDB Entry DOI: 10.7270/Q2B858CM
More data for this
Ligand-Target Pair
Holo-[acyl-carrier-protein] synthase


(Bacillus subtilis)		BDBM50137228
PNG
(5-Fluoro-2-{[2-(4-methoxy-phenyl)-5-oxo-oxazol-(4E...)
Show SMILES COc1ccc(cc1)-c1nc(\C=N\c2ccc(F)cc2C(O)=O)c(O)o1
Show InChI InChI=1S/C18H13FN2O5/c1-25-12-5-2-10(3-6-12)16-21-15(18(24)26-16)9-20-14-7-4-11(19)8-13(14)17(22)23/h2-9,24H,1H3,(H,22,23)/b20-9+
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n/an/a>2.00E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay

Bioorg Med Chem Lett 14: 37-41 (2003)


BindingDB Entry DOI: 10.7270/Q2B27TPZ
More data for this
Ligand-Target Pair
Enoyl-acyl carrier reductase ENR


(Toxoplasma gondii)		BDBM50326330
PNG
(5-chloro-2-phenoxyaniline | CHEMBL1240673)
Show SMILES Nc1cc(Cl)ccc1Oc1ccccc1
Show InChI InChI=1S/C12H10ClNO/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8H,14H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii enoyl reductase

J Med Chem 53: 6287-300 (2010)


Article DOI: 10.1021/jm9017724
BindingDB Entry DOI: 10.7270/Q2B858CM
More data for this
Ligand-Target Pair
Enoyl-acyl carrier reductase ENR


(Toxoplasma gondii)		BDBM50326327
PNG
(1-(2-chlorobenzyl)-4-(4-methoxybenzyloxy)pyridin-2...)
Show SMILES COc1ccc(COc2ccn(Cc3ccccc3Cl)c(=O)c2)cc1
Show InChI InChI=1S/C20H18ClNO3/c1-24-17-8-6-15(7-9-17)14-25-18-10-11-22(20(23)12-18)13-16-4-2-3-5-19(16)21/h2-12H,13-14H2,1H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii enoyl reductase

J Med Chem 53: 6287-300 (2010)


Article DOI: 10.1021/jm9017724
BindingDB Entry DOI: 10.7270/Q2B858CM
More data for this
Ligand-Target Pair
Enoyl-acyl carrier reductase ENR


(Toxoplasma gondii)		BDBM50326326
PNG
(1-(2-chlorobenzyl)-4-(benzyloxy)pyridin-2(1H)-one ...)
Show SMILES Clc1ccccc1Cn1ccc(OCc2ccccc2)cc1=O
Show InChI InChI=1S/C19H16ClNO2/c20-18-9-5-4-8-16(18)13-21-11-10-17(12-19(21)22)23-14-15-6-2-1-3-7-15/h1-12H,13-14H2
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University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii enoyl reductase

J Med Chem 53: 6287-300 (2010)


Article DOI: 10.1021/jm9017724
BindingDB Entry DOI: 10.7270/Q2B858CM
More data for this
Ligand-Target Pair
Enoyl-acyl carrier reductase ENR


(Toxoplasma gondii)		BDBM50326325
PNG
(1-(2-chloro-4-nitrobenzyl)-4-(benzyloxy)pyridin-2(...)
Show SMILES [O-][N+](=O)c1ccc(Cn2ccc(OCc3ccccc3)cc2=O)c(Cl)c1
Show InChI InChI=1S/C19H15ClN2O4/c20-18-10-16(22(24)25)7-6-15(18)12-21-9-8-17(11-19(21)23)26-13-14-4-2-1-3-5-14/h1-11H,12-13H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii enoyl reductase

J Med Chem 53: 6287-300 (2010)


Article DOI: 10.1021/jm9017724
BindingDB Entry DOI: 10.7270/Q2B858CM
More data for this
Ligand-Target Pair
Holo-[acyl-carrier-protein] synthase


(Bacillus subtilis)		BDBM50137232
PNG
(5-Chloro-2-{[5-oxo-2-(3-trifluoromethoxy-phenyl)-o...)
Show SMILES OC(=O)c1cc(Cl)ccc1\N=C\c1nc(oc1O)-c1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C18H10ClF3N2O5/c19-10-4-5-13(12(7-10)16(25)26)23-8-14-17(27)28-15(24-14)9-2-1-3-11(6-9)29-18(20,21)22/h1-8,27H,(H,25,26)/b23-8+
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n/an/a 2.00E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay

Bioorg Med Chem Lett 14: 37-41 (2003)


BindingDB Entry DOI: 10.7270/Q2B27TPZ
More data for this
Ligand-Target Pair
Holo-[acyl-carrier-protein] synthase


(Bacillus subtilis)		BDBM50137243
PNG
(2-{[5-Oxo-2-phenyl-oxazol-(4E)-ylidenemethyl]-amin...)
Show SMILES OC(=O)c1ccccc1\N=C\c1nc(oc1O)-c1ccccc1
Show InChI InChI=1S/C17H12N2O4/c20-16(21)12-8-4-5-9-13(12)18-10-14-17(22)23-15(19-14)11-6-2-1-3-7-11/h1-10,22H,(H,20,21)/b18-10+
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Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay

Bioorg Med Chem Lett 14: 37-41 (2003)


BindingDB Entry DOI: 10.7270/Q2B27TPZ
More data for this
Ligand-Target Pair
Holo-[acyl-carrier-protein] synthase


(Bacillus subtilis)		BDBM50137241
PNG
(5-Bromo-4-chloro-2-{[2-(4-chloro-phenyl)-5-oxo-oxa...)
Show SMILES OC(=O)c1cc(Br)c(Cl)cc1\N=C\c1nc(oc1O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H9BrCl2N2O4/c18-11-5-10(16(23)24)13(6-12(11)20)21-7-14-17(25)26-15(22-14)8-1-3-9(19)4-2-8/h1-7,25H,(H,23,24)/b21-7+
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n/an/a>2.00E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay

Bioorg Med Chem Lett 14: 37-41 (2003)


BindingDB Entry DOI: 10.7270/Q2B27TPZ
More data for this
Ligand-Target Pair
Enoyl-acyl carrier reductase ENR


(Toxoplasma gondii)		BDBM50326332
PNG
(2-Amino-N-(5-chloro-2-phenoxyphenyl)nicotinamide |...)
Show SMILES Nc1ncccc1C(=O)Nc1cc(Cl)ccc1Oc1ccccc1
Show InChI InChI=1S/C18H14ClN3O2/c19-12-8-9-16(24-13-5-2-1-3-6-13)15(11-12)22-18(23)14-7-4-10-21-17(14)20/h1-11H,(H2,20,21)(H,22,23)
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University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii enoyl reductase

J Med Chem 53: 6287-300 (2010)


Article DOI: 10.1021/jm9017724
BindingDB Entry DOI: 10.7270/Q2B858CM
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))		BDBM25548
PNG
(4-arylamino-3-pyridinecarbonitrile, 4f | 4-{[3-(be...)
Show SMILES COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C27H23N3O3/c1-31-25-12-11-20(13-26(25)32-2)24-17-29-16-21(15-28)27(24)30-22-9-6-10-23(14-22)33-18-19-7-4-3-5-8-19/h3-14,16-17H,18H2,1-2H3,(H,29,30)
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n/an/a>3.00E+4n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...

J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
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