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Compile Data Set for Download or QSAR

Found 911 hits Enz. Inhib. hit(s) with Target = 'D-3-phosphoglycerate dehydrogenase'   
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
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50512575
PNG
(CHEMBL4554985)
Show SMILES OC[C@@H](NC(=O)c1cc2cc(Cl)c(OC[C@@H]3CNC(=O)O3)cc2[nH]1)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C22H20ClN3O7/c23-15-5-13-6-17(25-16(13)7-19(15)32-10-14-8-24-22(31)33-14)20(28)26-18(9-27)11-1-3-12(4-2-11)21(29)30/h1-7,14,18,25,27H,8-10H2,(H,24,31)(H,26,28)(H,29,30)/t14-,18+/m0/s1
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 214n/an/an/an/an/an/an/an/a



Meyer Cancer Center

Curated by ChEMBL


Assay Description
Mixed type inhibition of PHGDH (unknown origin) using 3-PG as substrate incubated for 20 mins in presence of , PSAT1, PSPH and varying NAD+ by diapho...

Bioorg Med Chem Lett 29: 2503-2510 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.011
BindingDB Entry DOI: 10.7270/Q27D2ZGJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50230352
PNG
(CHEMBL4086943)
Show SMILES O=C(C(=S)N1CCOCC1)c1ccccc1
Show InChI InChI=1S/C12H13NO2S/c14-11(10-4-2-1-3-5-10)12(16)13-6-8-15-9-7-13/h1-5H,6-9H2
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 2.70E+4n/an/an/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Non-competitive inhibition of recombinant human C-terminal His-tagged PHGDH (1 to 533 residues) expressed in Escherichia coli assessed as reduction i...

J Med Chem 60: 1591-1597 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01166
BindingDB Entry DOI: 10.7270/Q21N83CP
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50230352
PNG
(CHEMBL4086943)
Show SMILES O=C(C(=S)N1CCOCC1)c1ccccc1
Show InChI InChI=1S/C12H13NO2S/c14-11(10-4-2-1-3-5-10)12(16)13-6-8-15-9-7-13/h1-5H,6-9H2
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 4.00E+4n/an/an/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Non-competitive inhibition of recombinant human C-terminal His-tagged PHGDH (1 to 533 residues) expressed in Escherichia coli assessed as reduction i...

J Med Chem 60: 1591-1597 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01166
BindingDB Entry DOI: 10.7270/Q21N83CP
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519121
PNG
(CHEMBL4436264 | US11304929, Example 03-005)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)c(Cl)c(C)cc2n1C)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
Show InChI InChI=1S/C21H20Cl2N2O5S/c1-11-8-16-15(20(23)19(11)22)9-17(25(16)3)21(28)24-12(2)13-4-6-14(7-5-13)31(29,30)10-18(26)27/h4-9,12H,10H2,1-3H3,(H,24,28)(H,26,27)/t12-/m1/s1
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Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549366
PNG
(2-[(R)-4-[(1S)-1-[(4,5-dichloro-1,6-dimethyl-1H-in...)
Show SMILES Cc1cc2n(C)c(cc2c(Cl)c1Cl)C(=O)N[C@H](CO)c1ccc(cc1)[S@+]([O-])CC(O)=O |r|
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TBA

Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549371
PNG
(2-{4-[(1S)-1-[(4,5-dichloro-1,6-dimethyl-1H-indol-...)
Show SMILES Cc1cc2n(C)c(cc2c(Cl)c1Cl)C(=O)N[C@H](CO)c1ccc(cc1)S(=O)CC(O)=O |r|
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TBA

Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519130
PNG
(CHEMBL4520837 | US11304929, Example 03-006)
Show SMILES Cc1cc2n(C)c(cc2c(Cl)c1Cl)C(=O)N[C@H](CO)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
Show InChI InChI=1S/C21H20Cl2N2O6S/c1-11-7-16-14(20(23)19(11)22)8-17(25(16)2)21(29)24-15(9-26)12-3-5-13(6-4-12)32(30,31)10-18(27)28/h3-8,15,26H,9-10H2,1-2H3,(H,24,29)(H,27,28)/t15-/m1/s1
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Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519122
PNG
(CHEMBL4467246 | US11304929, Example 03-009)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)cc(C)cc2n1C)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
Show InChI InChI=1S/C21H21ClN2O5S/c1-12-8-17(22)16-10-19(24(3)18(16)9-12)21(27)23-13(2)14-4-6-15(7-5-14)30(28,29)11-20(25)26/h4-10,13H,11H2,1-3H3,(H,23,27)(H,25,26)/t13-/m1/s1
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Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519130
PNG
(CHEMBL4520837 | US11304929, Example 03-006)
Show SMILES Cc1cc2n(C)c(cc2c(Cl)c1Cl)C(=O)N[C@H](CO)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
Show InChI InChI=1S/C21H20Cl2N2O6S/c1-11-7-16-14(20(23)19(11)22)8-17(25(16)2)21(29)24-15(9-26)12-3-5-13(6-4-12)32(30,31)10-18(27)28/h3-8,15,26H,9-10H2,1-2H3,(H,24,29)(H,27,28)/t15-/m1/s1
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TBA

Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549366
PNG
(2-[(R)-4-[(1S)-1-[(4,5-dichloro-1,6-dimethyl-1H-in...)
Show SMILES Cc1cc2n(C)c(cc2c(Cl)c1Cl)C(=O)N[C@H](CO)c1ccc(cc1)[S@+]([O-])CC(O)=O |r|
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TBA

Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519121
PNG
(CHEMBL4436264 | US11304929, Example 03-005)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)c(Cl)c(C)cc2n1C)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
Show InChI InChI=1S/C21H20Cl2N2O5S/c1-11-8-16-15(20(23)19(11)22)9-17(25(16)3)21(28)24-12(2)13-4-6-14(7-5-13)31(29,30)10-18(26)27/h4-9,12H,10H2,1-3H3,(H,24,28)(H,26,27)/t12-/m1/s1
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TBA

Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549087
PNG
(2-{4-[(1S)-1-[(4,5-dichloro-1,6-dimethyl-1H-indol-...)
Show SMILES Cc1cc2n(C)c(cc2c(Cl)c1Cl)C(=O)N[C@H](CO)c1ccc(cc1)S(=O)(=O)C(C)(C)C(O)=O |r|
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TBA

Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519121
PNG
(CHEMBL4436264 | US11304929, Example 03-005)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)c(Cl)c(C)cc2n1C)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
Show InChI InChI=1S/C21H20Cl2N2O5S/c1-11-8-16-15(20(23)19(11)22)9-17(25(16)3)21(28)24-12(2)13-4-6-14(7-5-13)31(29,30)10-18(26)27/h4-9,12H,10H2,1-3H3,(H,24,28)(H,26,27)/t12-/m1/s1
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Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519130
PNG
(CHEMBL4520837 | US11304929, Example 03-006)
Show SMILES Cc1cc2n(C)c(cc2c(Cl)c1Cl)C(=O)N[C@H](CO)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
Show InChI InChI=1S/C21H20Cl2N2O6S/c1-11-7-16-14(20(23)19(11)22)8-17(25(16)2)21(29)24-15(9-26)12-3-5-13(6-4-12)32(30,31)10-18(27)28/h3-8,15,26H,9-10H2,1-2H3,(H,24,29)(H,27,28)/t15-/m1/s1
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TBA

Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549351
PNG
(2-{4-[(1R)-1-[(4-chloro-5-fluoro-1,6-dimethyl-1H-i...)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)c(F)c(C)cc2n1C)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
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TBA

Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549372
PNG
(2-{4-[(1R)-1-[(4,5-dichloro-1,6-dimethyl-1H-indol-...)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)c(Cl)c(C)cc2n1C)c1ccc(cc1)S(=O)(=O)C(C)(C)C(O)=O |r|
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Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549371
PNG
(2-{4-[(1S)-1-[(4,5-dichloro-1,6-dimethyl-1H-indol-...)
Show SMILES Cc1cc2n(C)c(cc2c(Cl)c1Cl)C(=O)N[C@H](CO)c1ccc(cc1)S(=O)CC(O)=O |r|
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Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549355
PNG
(2-{4-[(1S)-1-[(4-chloro-5-fluoro-1,6-dimethyl-1H-i...)
Show SMILES Cc1cc2n(C)c(cc2c(Cl)c1F)C(=O)N[C@H](CO)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
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Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549424
PNG
(1-{4-[(1R)-1-[(4-chloro-1,6-dimethyl-1H-indol-2- y...)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)cc(C)cc2n1C)c1ccc(cc1)S(=O)(=O)C1(CCCC1)C(O)=O |r|
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Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549392
PNG
(2-{4-[(1R)-1-[(4-chloro-1,6-dimethyl-1H-indol-2- y...)
Show SMILES CCCC(C(O)=O)S(=O)(=O)c1ccc(cc1)[C@@H](C)NC(=O)c1cc2c(Cl)cc(C)cc2n1C |r|
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Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549087
PNG
(2-{4-[(1S)-1-[(4,5-dichloro-1,6-dimethyl-1H-indol-...)
Show SMILES Cc1cc2n(C)c(cc2c(Cl)c1Cl)C(=O)N[C@H](CO)c1ccc(cc1)S(=O)(=O)C(C)(C)C(O)=O |r|
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Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549410
PNG
(2-{4-[(1S)-1-[(4-chloro-1,6-dimethyl-1H-indol-2-yl...)
Show SMILES Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(cc3)S(=O)(=O)CC(O)=O)n(C)c2c1 |r|
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TBA

Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549357
PNG
(2-[(S)-4-[(1S)-1-[(4,5-dichloro-1,6-dimethyl-1H-in...)
Show SMILES Cc1cc2n(C)c(cc2c(Cl)c1Cl)C(=O)N[C@H](CO)c1ccc(cc1)[S@@+]([O-])CC(O)=O |r|
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Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549414
PNG
(4-{4-[(1R)-1-[(4-chloro-1,6-dimethyl-1H-indol-2- y...)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)cc(C)cc2n1C)c1ccc(cc1)S(=O)(=O)C1(CCOCC1)C(O)=O |r|
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Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549355
PNG
(2-{4-[(1S)-1-[(4-chloro-5-fluoro-1,6-dimethyl-1H-i...)
Show SMILES Cc1cc2n(C)c(cc2c(Cl)c1F)C(=O)N[C@H](CO)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
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Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549351
PNG
(2-{4-[(1R)-1-[(4-chloro-5-fluoro-1,6-dimethyl-1H-i...)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)c(F)c(C)cc2n1C)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549422
PNG
(2-{4-[(1R)-1-[(4-chloro-1,6-dimethyl-1H-indol-2- y...)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)cc(C)cc2n1C)c1ccc(cc1)S(=O)(=O)C(C)C(O)=O |r|
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BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519122
PNG
(CHEMBL4467246 | US11304929, Example 03-009)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)cc(C)cc2n1C)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
Show InChI InChI=1S/C21H21ClN2O5S/c1-12-8-17(22)16-10-19(24(3)18(16)9-12)21(27)23-13(2)14-4-6-15(7-5-14)30(28,29)11-20(25)26/h4-10,13H,11H2,1-3H3,(H,23,27)(H,25,26)/t13-/m1/s1
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BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519122
PNG
(CHEMBL4467246 | US11304929, Example 03-009)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)cc(C)cc2n1C)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
Show InChI InChI=1S/C21H21ClN2O5S/c1-12-8-17(22)16-10-19(24(3)18(16)9-12)21(27)23-13(2)14-4-6-15(7-5-14)30(28,29)11-20(25)26/h4-10,13H,11H2,1-3H3,(H,23,27)(H,25,26)/t13-/m1/s1
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Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549405
PNG
(2-{4-[(1R)-1-[(4,5-dichloro-1,6-dimethyl-1H-indol-...)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)c(Cl)c(C)cc2n1C)c1ccc(cc1)S(=O)CC(O)=O |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549374
PNG
(2-{4-[(1S)-1-[(4,5-difluoro-1,6-dimethyl-1H-indol-...)
Show SMILES Cc1cc2n(C)c(cc2c(F)c1F)C(=O)N[C@H](CO)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549123
PNG
(2-{4-[(1S)-1-[(4-chloro-1,6-dimethyl-1H-indol-2-yl...)
Show SMILES Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(cc3)S(=O)CC(O)=O)n(C)c2c1 |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519121
PNG
(CHEMBL4436264 | US11304929, Example 03-005)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)c(Cl)c(C)cc2n1C)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
Show InChI InChI=1S/C21H20Cl2N2O5S/c1-11-8-16-15(20(23)19(11)22)9-17(25(16)3)21(28)24-12(2)13-4-6-14(7-5-13)31(29,30)10-18(26)27/h4-9,12H,10H2,1-3H3,(H,24,28)(H,26,27)/t12-/m1/s1
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Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549483
PNG
(2-{4-[(1S)-1-({4,5-dichloro-1,6-dimethyl-1H-pyrrol...)
Show SMILES Cc1nc2n(C)c(cc2c(Cl)c1Cl)C(=O)N[C@H](CO)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
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Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549372
PNG
(2-{4-[(1R)-1-[(4,5-dichloro-1,6-dimethyl-1H-indol-...)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)c(Cl)c(C)cc2n1C)c1ccc(cc1)S(=O)(=O)C(C)(C)C(O)=O |r|
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Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549357
PNG
(2-[(S)-4-[(1S)-1-[(4,5-dichloro-1,6-dimethyl-1H-in...)
Show SMILES Cc1cc2n(C)c(cc2c(Cl)c1Cl)C(=O)N[C@H](CO)c1ccc(cc1)[S@@+]([O-])CC(O)=O |r|
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TBA

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Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549401
PNG
(1-{4-[(1R)-1-[(4-chloro-1,6-dimethyl-1H-indol-2- y...)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)cc(C)cc2n1C)c1ccc(cc1)S(=O)(=O)C1(CC1)C(O)=O |r|
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Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549393
PNG
(2-[(S)-4-[(1S)-1-[(4,5-difluoro-1,6-dimethyl-1H-in...)
Show SMILES Cc1cc2n(C)c(cc2c(F)c1F)C(=O)N[C@H](CO)c1ccc(cc1)[S@@+]([O-])CC(O)=O |r|
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Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549377
PNG
(2-{4-[(1R)-1-[(4-chloro-1,6-dimethyl-1H-indol-2- y...)
Show SMILES CCC(CC)(C(O)=O)S(=O)(=O)c1ccc(cc1)[C@@H](C)NC(=O)c1cc2c(Cl)cc(C)cc2n1C |r|
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TBA

Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519137
PNG
(CHEMBL4539932)
Show SMILES CC(=O)NS(=O)(=O)N1CCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)C(CC(O)=O)C1
Show InChI InChI=1S/C19H22Cl2N4O6S/c1-10(26)23-32(30,31)25-6-5-14(11(9-25)7-17(27)28)22-19(29)16-8-12-15(24(16)2)4-3-13(20)18(12)21/h3-4,8,11,14H,5-7,9H2,1-2H3,(H,22,29)(H,23,26)(H,27,28)
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Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged PHGDH (unknown origin) expressed in Escherichia coli BL21 assessed as effect on NADH fluorescence incubated for 60 mins usi...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549123
PNG
(2-{4-[(1S)-1-[(4-chloro-1,6-dimethyl-1H-indol-2-yl...)
Show SMILES Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(cc3)S(=O)CC(O)=O)n(C)c2c1 |r|
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TBA

Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM543851
PNG
(2-{4-[(1R)-1-[(4-chloro-1,6-dimethyl-1H-indol-2- y...)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)cc(C)cc2n1C)c1ccc(cc1)S(=O)CC(O)=O |r|
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TBA

Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549463
PNG
(2-{4-[(1R)-1-[(4-chloro-1,6-dimethyl-1H-indol-2- y...)
Show SMILES CCC(C(O)=O)S(=O)(=O)c1ccc(cc1)[C@@H](C)NC(=O)c1cc2c(Cl)cc(C)cc2n1C |r|
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TBA

Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549433
PNG
(2-{4-[(1R)-1-[(4-chloro-1,6-dimethyl-1H-indol-2- y...)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)cc(C)cc2n1C)c1ccc(cc1)S(=O)(=O)C(C)(C)C(O)=O |r|
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TBA

Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549388
PNG
(2-{4-[(1R)-1-[(4-chloro-1,6,7-trimethyl-1H-indol-2...)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)cc(C)c(C)c2n1C)c1ccc(cc1)S(=O)(=O)CC(O)=O |r|
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TBA

Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50519120
PNG
(CHEMBL4438014)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)c(Cl)c(C)cc2n1C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C20H18Cl2N2O3/c1-10-8-15-14(18(22)17(10)21)9-16(24(15)3)19(25)23-11(2)12-4-6-13(7-5-12)20(26)27/h4-9,11H,1-3H3,(H,23,25)(H,26,27)/t11-/m1/s1
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Boehringer Ingelheim RCV GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate...

J Med Chem 62: 7976-7997 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00718
BindingDB Entry DOI: 10.7270/Q25H7KNJ
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549377
PNG
(2-{4-[(1R)-1-[(4-chloro-1,6-dimethyl-1H-indol-2- y...)
Show SMILES CCC(CC)(C(O)=O)S(=O)(=O)c1ccc(cc1)[C@@H](C)NC(=O)c1cc2c(Cl)cc(C)cc2n1C |r|
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TBA

Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50512584
PNG
(CHEMBL4443265)
Show SMILES Cn1c(cc2c(Cl)c(Cl)ccc12)C(=O)NC1(COC1)c1ccc(cc1)C(C(O)=O)c1cccnc1
Show InChI InChI=1S/C26H21Cl2N3O4/c1-31-20-9-8-19(27)23(28)18(20)11-21(31)24(32)30-26(13-35-14-26)17-6-4-15(5-7-17)22(25(33)34)16-3-2-10-29-12-16/h2-12,22H,13-14H2,1H3,(H,30,32)(H,33,34)
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Meyer Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of PHGDH (unknown origin) using 11 nM of PHGDH and 3-PG as substrate incubated for 20 mins in presence of NAD+, PSAT1, PSPH by diaphorase ...

Bioorg Med Chem Lett 29: 2503-2510 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.011
BindingDB Entry DOI: 10.7270/Q27D2ZGJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549401
PNG
(1-{4-[(1R)-1-[(4-chloro-1,6-dimethyl-1H-indol-2- y...)
Show SMILES C[C@@H](NC(=O)c1cc2c(Cl)cc(C)cc2n1C)c1ccc(cc1)S(=O)(=O)C1(CC1)C(O)=O |r|
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TBA

Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM549392
PNG
(2-{4-[(1R)-1-[(4-chloro-1,6-dimethyl-1H-indol-2- y...)
Show SMILES CCCC(C(O)=O)S(=O)(=O)c1ccc(cc1)[C@@H](C)NC(=O)c1cc2c(Cl)cc(C)cc2n1C |r|
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
Compounds are dispensed onto assay plates (black, low volume, flat bottom 384 well, Corning) using an Access Labcyte Workstation with the Labcyte Ech...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2DR2ZP7
More data for this
Ligand-Target Pair
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