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Compile Data Set for Download or QSAR

Found 45 hits of ic50 for UniProtKB: P00533   
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
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM559872
PNG
(US11375716, Soraphen A)
Show SMILES CO[C@@H]1[C@@H](O)[C@H](C)[C@H]2O[C@]1(O)[C@H](C)C(=O)O[C@@H](CCCC[C@H](OC)[C@H](OC)\C=C\[C@@H]2C)c1ccccc1 |r,t:28|
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n/an/a 45.8n/an/an/an/an/an/a


TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429101
PNG
(2-((3-cyano-4-(4- methoxyphenyl)-6-(thiophen- 2-yl...)
Show SMILES COc1ccc(cc1)-c1cc(nc(SC(C(O)=O)c2ccccc2)c1C#N)-c1cccs1
Show InChI InChI=1S/C25H18N2O3S2/c1-30-18-11-9-16(10-12-18)19-14-21(22-8-5-13-31-22)27-24(20(19)15-26)32-23(25(28)29)17-6-3-2-4-7-17/h2-14,23H,1H3,(H,28,29)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429403
PNG
(2-((3-cyano-4-(4- methoxyphenyl)-6-(thiophen- 2-yl...)
Show SMILES CCC(Sc1nc(cc(-c2ccc(OC)cc2)c1C#N)-c1cccs1)C(O)=O
Show InChI InChI=1S/C21H18N2O3S2/c1-3-18(21(24)25)28-20-16(12-22)15(13-6-8-14(26-2)9-7-13)11-17(23-20)19-5-4-10-27-19/h4-11,18H,3H2,1-2H3,(H,24,25)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429101
PNG
(2-((3-cyano-4-(4- methoxyphenyl)-6-(thiophen- 2-yl...)
Show SMILES COc1ccc(cc1)-c1cc(nc(SC(C(O)=O)c2ccccc2)c1C#N)-c1cccs1
Show InChI InChI=1S/C25H18N2O3S2/c1-30-18-11-9-16(10-12-18)19-14-21(22-8-5-13-31-22)27-24(20(19)15-26)32-23(25(28)29)17-6-3-2-4-7-17/h2-14,23H,1H3,(H,28,29)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429101
PNG
(2-((3-cyano-4-(4- methoxyphenyl)-6-(thiophen- 2-yl...)
Show SMILES COc1ccc(cc1)-c1cc(nc(SC(C(O)=O)c2ccccc2)c1C#N)-c1cccs1
Show InChI InChI=1S/C25H18N2O3S2/c1-30-18-11-9-16(10-12-18)19-14-21(22-8-5-13-31-22)27-24(20(19)15-26)32-23(25(28)29)17-6-3-2-4-7-17/h2-14,23H,1H3,(H,28,29)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM559877
PNG
(US11375716, Formula Ia-xiv-e1)
Show SMILES COc1ccc(cc1)-c1cc(nc(S[C@@H](C(O)=O)c2ccccc2)c1C#N)-c1cccs1 |r|
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429402
PNG
(2-((3-cyano-4-(4- methoxyphenyl)-6-(1- oxidothioph...)
Show SMILES COc1ccc(cc1)-c1cc(nc(OC(C(O)=O)c2ccccc2)c1C#N)-c1cccs1=O
Show InChI InChI=1S/C25H18N2O5S/c1-31-18-11-9-16(10-12-18)19-14-21(22-8-5-13-33(22)30)27-24(20(19)15-26)32-23(25(28)29)17-6-3-2-4-7-17/h2-14,23H,1H3,(H,28,29)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429396
PNG
(2-((4-(4-bromophenyl)-3- cyano-6-(thiophen-2- yl)p...)
Show SMILES OC(=O)C(Sc1nc(cc(-c2ccc(Br)cc2)c1C#N)-c1cccs1)c1ccccc1
Show InChI InChI=1S/C24H15BrN2O2S2/c25-17-10-8-15(9-11-17)18-13-20(21-7-4-12-30-21)27-23(19(18)14-26)31-22(24(28)29)16-5-2-1-3-6-16/h1-13,22H,(H,28,29)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429401
PNG
(2-((3-cyano-4-(thiophen-2- yl)-5,6,7,8- tetrahydro...)
Show SMILES OC(=O)C(Oc1nc2CCCCc2c(-c2cccs2)c1C#N)c1ccccc1
Show InChI InChI=1S/C22H18N2O3S/c23-13-16-19(18-11-6-12-28-18)15-9-4-5-10-17(15)24-21(16)27-20(22(25)26)14-7-2-1-3-8-14/h1-3,6-8,11-12,20H,4-5,9-10H2,(H,25,26)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429285
PNG
(2-((3-cyano-4,6- diphenylpyridin-2-yl)thio)-2- phe...)
Show SMILES OC(=O)C(Sc1nc(cc(-c2ccccc2)c1C#N)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H18N2O2S/c27-17-22-21(18-10-4-1-5-11-18)16-23(19-12-6-2-7-13-19)28-25(22)31-24(26(29)30)20-14-8-3-9-15-20/h1-16,24H,(H,29,30)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM96465
PNG
((3-Cyano-4-thiophen-2-yl-5,6,7,8-tetrahydro-quinol...)
Show SMILES OC(=O)C(Sc1nc2CCCCc2c(-c2cccs2)c1C#N)c1ccccc1
Show InChI InChI=1S/C22H18N2O2S2/c23-13-16-19(18-11-6-12-27-18)15-9-4-5-10-17(15)24-21(16)28-20(22(25)26)14-7-2-1-3-8-14/h1-3,6-8,11-12,20H,4-5,9-10H2,(H,25,26)
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n/an/a 274n/an/an/an/an/an/a


TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429390
PNG
(2-((3-cyano-6-(furan-2-yl)-4- (4-methoxyphenyl)pyr...)
Show SMILES COc1ccc(cc1)-c1cc(nc(SC(C(O)=O)c2ccccc2)c1C#N)-c1ccco1
Show InChI InChI=1S/C25H18N2O4S/c1-30-18-11-9-16(10-12-18)19-14-21(22-8-5-13-31-22)27-24(20(19)15-26)32-23(25(28)29)17-6-3-2-4-7-17/h2-14,23H,1H3,(H,28,29)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429392
PNG
(2-((3-cyano-6-(thiophen-2- yl)-4-(p-tolyl)pyridin-...)
Show SMILES Cc1ccc(cc1)-c1cc(nc(SC(C(O)=O)c2ccccc2)c1C#N)-c1cccs1
Show InChI InChI=1S/C25H18N2O2S2/c1-16-9-11-17(12-10-16)19-14-21(22-8-5-13-30-22)27-24(20(19)15-26)31-23(25(28)29)18-6-3-2-4-7-18/h2-14,23H,1H3,(H,28,29)
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Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM428892
PNG
(2-((4-(4-chlorophenyl)-3- cyano-6-(thiophen-2- yl)...)
Show SMILES OC(=O)C(Sc1nc(cc(-c2ccc(Cl)cc2)c1C#N)-c1cccs1)c1ccccc1
Show InChI InChI=1S/C24H15ClN2O2S2/c25-17-10-8-15(9-11-17)18-13-20(21-7-4-12-30-21)27-23(19(18)14-26)31-22(24(28)29)16-5-2-1-3-6-16/h1-13,22H,(H,28,29)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429009
PNG
(2-((3-cyano-4,6-di(thiophen- 2-yl)pyridin-2-yl)thi...)
Show SMILES OC(=O)C(Sc1nc(cc(-c2cccs2)c1C#N)-c1cccs1)c1ccccc1
Show InChI InChI=1S/C22H14N2O2S3/c23-13-16-15(18-8-4-10-27-18)12-17(19-9-5-11-28-19)24-21(16)29-20(22(25)26)14-6-2-1-3-7-14/h1-12,20H,(H,25,26)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM559878
PNG
(US11375716, Formula Ia-xiv-e2)
Show SMILES COc1ccc(cc1)-c1cc(nc(S[C@H](C(O)=O)c2ccccc2)c1C#N)-c1cccs1 |r|
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Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429014
PNG
(2-((3-cyano-4-phenyl-6- (thiophen-2-yl)pyridin-2- ...)
Show SMILES OC(=O)C(Sc1nc(cc(-c2ccccc2)c1C#N)-c1cccs1)c1ccccc1
Show InChI InChI=1S/C24H16N2O2S2/c25-15-19-18(16-8-3-1-4-9-16)14-20(21-12-7-13-29-21)26-23(19)30-22(24(27)28)17-10-5-2-6-11-17/h1-14,22H,(H,27,28)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM559875
PNG
(US11375716, Formula Ia-iii-e1)
Show SMILES OC(=O)[C@H](Sc1nc(cc(-c2cccs2)c1C#N)-c1cccs1)c1ccccc1 |r|
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Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429400
PNG
(2-((3-cyano-4-(4- methoxyphenyl)-5,6,7,8- tetrahyd...)
Show SMILES COc1ccc(cc1)-c1c2CCCCc2nc(SC(C(O)=O)c2ccccc2)c1C#N
Show InChI InChI=1S/C25H22N2O3S/c1-30-18-13-11-16(12-14-18)22-19-9-5-6-10-21(19)27-24(20(22)15-26)31-23(25(28)29)17-7-3-2-4-8-17/h2-4,7-8,11-14,23H,5-6,9-10H2,1H3,(H,28,29)
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Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429395
PNG
(2-((3-cyano-4-(4- fluorophenyl)-6-(thiophen-2- yl)...)
Show SMILES OC(=O)C(Sc1nc(cc(-c2ccc(F)cc2)c1C#N)-c1cccs1)c1ccccc1
Show InChI InChI=1S/C24H15FN2O2S2/c25-17-10-8-15(9-11-17)18-13-20(21-7-4-12-30-21)27-23(19(18)14-26)31-22(24(28)29)16-5-2-1-3-6-16/h1-13,22H,(H,28,29)
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Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429009
PNG
(2-((3-cyano-4,6-di(thiophen- 2-yl)pyridin-2-yl)thi...)
Show SMILES OC(=O)C(Sc1nc(cc(-c2cccs2)c1C#N)-c1cccs1)c1ccccc1
Show InChI InChI=1S/C22H14N2O2S3/c23-13-16-15(18-8-4-10-27-18)12-17(19-9-5-11-28-19)24-21(16)29-20(22(25)26)14-6-2-1-3-7-14/h1-12,20H,(H,25,26)
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Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429407
PNG
(2-((2-hydroxy-1- phenylethyl)thio)-4-(4- methoxyph...)
Show SMILES COc1ccc(cc1)-c1cc(nc(SC(CO)c2ccccc2)c1C#N)-c1cccs1
Show InChI InChI=1S/C25H20N2O2S2/c1-29-19-11-9-17(10-12-19)20-14-22(23-8-5-13-30-23)27-25(21(20)15-26)31-24(16-28)18-6-3-2-4-7-18/h2-14,24,28H,16H2,1H3
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Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429404
PNG
(2-((3-cyano-4-(thiophen-2- yl)-5,6,7,8- tetrahydro...)
Show SMILES NC(=O)C(Sc1nc2CCCCc2c(-c2cccs2)c1C#N)c1ccccc1
Show InChI InChI=1S/C22H19N3OS2/c23-13-16-19(18-11-6-12-27-18)15-9-4-5-10-17(15)25-22(16)28-20(21(24)26)14-7-2-1-3-8-14/h1-3,6-8,11-12,20H,4-5,9-10H2,(H2,24,26)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429406
PNG
(2-((3-cyano-4-(4- methoxyphenyl)-6-(thiophen- 2-yl...)
Show SMILES COc1ccc(cc1)-c1cc(nc(SC(C(=O)NO)c2ccccc2)c1C#N)-c1cccs1
Show InChI InChI=1S/C25H19N3O3S2/c1-31-18-11-9-16(10-12-18)19-14-21(22-8-5-13-32-22)27-25(20(19)15-26)33-23(24(29)28-30)17-6-3-2-4-7-17/h2-14,23,30H,1H3,(H,28,29)
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n/an/a 882n/an/an/an/an/an/a


TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429373
PNG
(2-((3-cyano-4-phenyl-5,6,7,8- tetrahydroquinolin-2...)
Show SMILES OC(=O)C(Sc1nc2CCCCc2c(-c2ccccc2)c1C#N)c1ccccc1
Show InChI InChI=1S/C24H20N2O2S/c25-15-19-21(16-9-3-1-4-10-16)18-13-7-8-14-20(18)26-23(19)29-22(24(27)28)17-11-5-2-6-12-17/h1-6,9-12,22H,7-8,13-14H2,(H,27,28)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429397
PNG
(2-((3-cyano-6-(furan-2-yl)-4- (thiophen-2-yl)pyrid...)
Show SMILES OC(=O)C(Sc1nc(cc(-c2cccs2)c1C#N)-c1ccco1)c1ccccc1
Show InChI InChI=1S/C22H14N2O3S2/c23-13-16-15(19-9-5-11-28-19)12-17(18-8-4-10-27-18)24-21(16)29-20(22(25)26)14-6-2-1-3-7-14/h1-12,20H,(H,25,26)
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n/an/a 958n/an/an/an/an/an/a


TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM559874
PNG
(US11375716, Formula Ia-ii-e2)
Show SMILES OC(=O)[C@@H](Sc1nc(cc(c1C#N)C(F)(F)F)-c1cccs1)c1ccccc1 |r|
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n/an/a 1.21E+3n/an/an/an/an/an/a


TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429374
PNG
(2-((4-(4-chlorophenyl)-3- cyano-5,6,7,8- tetrahydr...)
Show SMILES OC(=O)C(Sc1nc2CCCCc2c(-c2ccc(Cl)cc2)c1C#N)c1ccccc1
Show InChI InChI=1S/C24H19ClN2O2S/c25-17-12-10-15(11-13-17)21-18-8-4-5-9-20(18)27-23(19(21)14-26)30-22(24(28)29)16-6-2-1-3-7-16/h1-3,6-7,10-13,22H,4-5,8-9H2,(H,28,29)
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n/an/a 1.39E+3n/an/an/an/an/an/a


TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429265
PNG
(2-((3-cyano-6-(3,4- dimethoxyphenyl)-4- (trifluoro...)
Show SMILES COc1ccc(cc1OC)-c1cc(c(C#N)c(SC(C(O)=O)c2ccccc2)n1)C(F)(F)F
Show InChI InChI=1S/C23H17F3N2O4S/c1-31-18-9-8-14(10-19(18)32-2)17-11-16(23(24,25)26)15(12-27)21(28-17)33-20(22(29)30)13-6-4-3-5-7-13/h3-11,20H,1-2H3,(H,29,30)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429264
PNG
(2-((3-cyano-6-(2,4- dimethoxyphenyl)-4- (trifluoro...)
Show SMILES COc1ccc(c(OC)c1)-c1cc(c(C#N)c(SC(C(O)=O)c2ccccc2)n1)C(F)(F)F
Show InChI InChI=1S/C23H17F3N2O4S/c1-31-14-8-9-15(19(10-14)32-2)18-11-17(23(24,25)26)16(12-27)21(28-18)33-20(22(29)30)13-6-4-3-5-7-13/h3-11,20H,1-2H3,(H,29,30)
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n/an/a 1.72E+3n/an/an/an/an/an/a


TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429272
PNG
(2-((6-(4-bromophenyl)-3- cyano-4- (trifluoromethyl...)
Show SMILES OC(=O)C(Sc1nc(cc(c1C#N)C(F)(F)F)-c1ccc(Br)cc1)c1ccccc1
Show InChI InChI=1S/C21H12BrF3N2O2S/c22-14-8-6-12(7-9-14)17-10-16(21(23,24)25)15(11-26)19(27-17)30-18(20(28)29)13-4-2-1-3-5-13/h1-10,18H,(H,28,29)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM96481
PNG
((3-Cyano-6-thiophen-2-yl-4-trifluoromethyl-pyridin...)
Show SMILES OC(=O)C(Sc1nc(cc(c1C#N)C(F)(F)F)-c1cccs1)c1ccccc1
Show InChI InChI=1S/C19H11F3N2O2S2/c20-19(21,22)13-9-14(15-7-4-8-27-15)24-17(12(13)10-23)28-16(18(25)26)11-5-2-1-3-6-11/h1-9,16H,(H,25,26)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM96481
PNG
((3-Cyano-6-thiophen-2-yl-4-trifluoromethyl-pyridin...)
Show SMILES OC(=O)C(Sc1nc(cc(c1C#N)C(F)(F)F)-c1cccs1)c1ccccc1
Show InChI InChI=1S/C19H11F3N2O2S2/c20-19(21,22)13-9-14(15-7-4-8-27-15)24-17(12(13)10-23)28-16(18(25)26)11-5-2-1-3-6-11/h1-9,16H,(H,25,26)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429414
PNG
(4-(furan-2-yl)-2-((2-hydroxy- 1-phenylethyl)thio)-...)
Show SMILES OCC(Sc1nc(cc(-c2ccco2)c1C#N)-c1cccs1)c1ccccc1
Show InChI InChI=1S/C22H16N2O2S2/c23-13-17-16(19-8-4-10-26-19)12-18(20-9-5-11-27-20)24-22(17)28-21(14-25)15-6-2-1-3-7-15/h1-12,21,25H,14H2
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM559876
PNG
(US11375716, Formula Ia-iii-e2)
Show SMILES OC(=O)[C@@H](Sc1nc(cc(-c2cccs2)c1C#N)-c1cccs1)c1ccccc1 |r|
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429102
PNG
(2-((3-cyano-8-methyl-4- (thiophen-2-yl)-5,6,7,8- t...)
Show SMILES CN1CCCc2c1nc(SC(C(O)=O)c1ccccc1)c(C#N)c2-c1cccs1
Show InChI InChI=1S/C22H19N3O2S2/c1-25-11-5-9-15-18(17-10-6-12-28-17)16(13-23)21(24-20(15)25)29-19(22(26)27)14-7-3-2-4-8-14/h2-4,6-8,10,12,19H,5,9,11H2,1H3,(H,26,27)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429254
PNG
(2-((4-cyano-1-(thiophen-2- yl)-5,6,7,8- tetrahydro...)
Show SMILES OC(=O)C(Sc1nc(-c2cccs2)c2CCCCc2c1C#N)c1ccccc1
Show InChI InChI=1S/C22H18N2O2S2/c23-13-17-15-9-4-5-10-16(15)19(18-11-6-12-27-18)24-21(17)28-20(22(25)26)14-7-2-1-3-8-14/h1-3,6-8,11-12,20H,4-5,9-10H2,(H,25,26)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429398
PNG
(2-((3-cyano-4,6-di(furan-2- yl)pyridin-2-yl)thio)-...)
Show SMILES OC(=O)C(Sc1nc(cc(-c2ccco2)c1C#N)-c1ccco1)c1ccccc1
Show InChI InChI=1S/C22H14N2O4S/c23-13-16-15(18-8-4-10-27-18)12-17(19-9-5-11-28-19)24-21(16)29-20(22(25)26)14-6-2-1-3-7-14/h1-12,20H,(H,25,26)
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n/an/a 4.04E+3n/an/an/an/an/an/a


TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429413
PNG
(2-((2-hydroxy-1- phenylethyl)thio)-4- (thiophen-2-...)
Show SMILES OCC(Sc1nc2CCCCc2c(-c2cccs2)c1C#N)c1ccccc1
Show InChI InChI=1S/C22H20N2OS2/c23-13-17-21(19-11-6-12-26-19)16-9-4-5-10-18(16)24-22(17)27-20(14-25)15-7-2-1-3-8-15/h1-3,6-8,11-12,20,25H,4-5,9-10,14H2
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429278
PNG
(2-((3-cyano-6-(furan-2-yl)-4- (trifluoromethyl)pyr...)
Show SMILES OC(=O)C(Sc1nc(cc(c1C#N)C(F)(F)F)-c1ccco1)c1ccccc1
Show InChI InChI=1S/C19H11F3N2O3S/c20-19(21,22)13-9-14(15-7-4-8-27-15)24-17(12(13)10-23)28-16(18(25)26)11-5-2-1-3-6-11/h1-9,16H,(H,25,26)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429366
PNG
(2-((3-cyano-6-methyl-4- (trifluoromethyl)pyridin-2...)
Show SMILES Cc1cc(c(C#N)c(SC(C(O)=O)c2ccccc2)n1)C(F)(F)F
Show InChI InChI=1S/C16H11F3N2O2S/c1-9-7-12(16(17,18)19)11(8-20)14(21-9)24-13(15(22)23)10-5-3-2-4-6-10/h2-7,13H,1H3,(H,22,23)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429389
PNG
(2-((4-(4-methoxypheny)-6- (thiophen-2-yl)pyridin-2...)
Show SMILES COc1ccc(cc1)-c1cc(SC(C(O)=O)c2ccccc2)nc(c1)-c1cccs1
Show InChI InChI=1S/C24H19NO3S2/c1-28-19-11-9-16(10-12-19)18-14-20(21-8-5-13-29-21)25-22(15-18)30-23(24(26)27)17-6-3-2-4-7-17/h2-15,23H,1H3,(H,26,27)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429352
PNG
(2-((4-cyano-1-ethyl-5,6,7,8- tetrahydroisoquinolin...)
Show SMILES CCc1nc(SC(C(O)=O)c2ccccc2)c(C#N)c2CCCCc12
Show InChI InChI=1S/C20H20N2O2S/c1-2-17-15-11-7-6-10-14(15)16(12-21)19(22-17)25-18(20(23)24)13-8-4-3-5-9-13/h3-5,8-9,18H,2,6-7,10-11H2,1H3,(H,23,24)
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TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM559873
PNG
(US11375716, Formula Ia-ii-e1)
Show SMILES OC(=O)[C@H](Sc1nc(cc(c1C#N)C(F)(F)F)-c1cccs1)c1ccccc1 |r|
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n/an/a 1.29E+4n/an/an/an/an/an/a


TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase


(Corn smut fungus)		BDBM429405
PNG
(2-((3-cyano-4-(4- methoxyphenyl)-6-(thiophen- 2-yl...)
Show SMILES COc1ccc(cc1)-c1cc(nc(SC(C(N)=O)c2ccccc2)c1C#N)-c1cccs1
Show InChI InChI=1S/C25H19N3O2S2/c1-30-18-11-9-16(10-12-18)19-14-21(22-8-5-13-31-22)28-25(20(19)15-26)32-23(24(27)29)17-6-3-2-4-7-17/h2-14,23H,1H3,(H2,27,29)
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n/an/a>3.30E+4n/an/an/an/an/an/a


TBA

Assay Description
In order to effectively screen out non-specific modulators of pyruvate kinase and lactate dehydrogenase (the coupled portion of the reaction), a PK/L...

Citation and Details

BindingDB Entry DOI: 10.7270/Q200059Q
More data for this
Ligand-Target Pair