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Compile Data Set for Download or QSAR

Found 117 hits Enz. Inhib. hit(s) with Target = 'D-3-phosphoglycerate dehydrogenase' AND taxid = 9606   
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))
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
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
More data for this
Ligand-Target Pair
Phosphoglycerate dehydrogenase (PHGDH)


(Homo sapiens (Human))
BDBM209924
PNG
(PKUMDL-WQ-2101)
Show SMILES Oc1ccc(C(=O)N\N=C\c2cc(ccc2O)[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C14H11N3O6/c18-10-2-3-11(13(20)6-10)14(21)16-15-7-8-5-9(17(22)23)1-4-12(8)19/h1-7,18-20H,(H,16,21)/b15-7+
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n/an/a 560n/an/an/an/a7.4n/a



Peking University



Assay Description
The binding affinities of compounds towards PHGDH were assayed using the SPR-based Biacore T200 instrument (GE Healthcare). PHGDH was immobilized on ...


Cell Chem Biol 24: 55-65 (2017)


Article DOI: 10.1016/j.chembiol.2016.11.013
BindingDB Entry DOI: 10.7270/Q2X63KR3
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50230355
PNG
(CHEMBL4061884)
Show SMILES OCCNC(=O)COc1cc2[nH]c(cc2cc1Cl)C(=O)N[C@H](CO)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C22H22ClN3O7/c23-15-7-14-8-17(25-16(14)9-19(15)33-11-20(29)24-5-6-27)21(30)26-18(10-28)12-1-3-13(4-2-12)22(31)32/h1-4,7-9,18,25,27-28H,5-6,10-11H2,(H,24,29)(H,26,30)(H,31,32)/t18-/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH (unknown origin) by FLINT method


J Med Chem 60: 1227-1237 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01167
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM195606
PNG
(NCT-503)
Show SMILES Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)c1
Show InChI InChI=1S/C20H23F3N4S/c1-14-11-15(2)24-18(12-14)25-19(28)27-9-7-26(8-10-27)13-16-3-5-17(6-4-16)20(21,22)23/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25,28)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of human liver N-terminal His6-tagged PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3 -phosphoglycerate as substarte measur...


J Med Chem 60: 1227-1237 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01167
More data for this
Ligand-Target Pair
Phosphoglycerate dehydrogenase (PHGDH)


(Homo sapiens (Human))
BDBM195606
PNG
(NCT-503)
Show SMILES Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)c1
Show InChI InChI=1S/C20H23F3N4S/c1-14-11-15(2)24-18(12-14)25-19(28)27-9-7-26(8-10-27)13-16-3-5-17(6-4-16)20(21,22)23/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25,28)
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n/an/a 2.50E+3n/an/an/an/a8.025



Whitehead Institute for Biomedical Research



Assay Description
PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM P...


Nat Chem Biol 12: 452-8 (2016)


Article DOI: 10.1038/nchembio.2070
BindingDB Entry DOI: 10.7270/Q2H70DN5
More data for this
Ligand-Target Pair
Phosphoglycerate dehydrogenase (PHGDH)


(Homo sapiens (Human))
BDBM195606
PNG
(NCT-503)
Show SMILES Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)c1
Show InChI InChI=1S/C20H23F3N4S/c1-14-11-15(2)24-18(12-14)25-19(28)27-9-7-26(8-10-27)13-16-3-5-17(6-4-16)20(21,22)23/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25,28)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Non-competitive inhibition of PHGDH (unknown origin) assessed as reduction in NADH formation using 3-phosphoglycerate as substrate after 20 mins in p...


J Med Chem 60: 1591-1597 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01166
More data for this
Ligand-Target Pair
Phosphoglycerate dehydrogenase (PHGDH)


(Homo sapiens (Human))
BDBM195605
PNG
(NCT-502)
Show SMILES Cc1cc(C)nc(NC(=S)N2CCN(CC2)c2ccc(cn2)C(F)(F)F)c1
Show InChI InChI=1S/C18H20F3N5S/c1-12-9-13(2)23-15(10-12)24-17(27)26-7-5-25(6-8-26)16-4-3-14(11-22-16)18(19,20)21/h3-4,9-11H,5-8H2,1-2H3,(H,23,24,27)
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n/an/a 3.70E+3n/an/an/an/a8.025



Whitehead Institute for Biomedical Research



Assay Description
PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM P...


Nat Chem Biol 12: 452-8 (2016)


Article DOI: 10.1038/nchembio.2070
BindingDB Entry DOI: 10.7270/Q2H70DN5
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM195605
PNG
(NCT-502)
Show SMILES Cc1cc(C)nc(NC(=S)N2CCN(CC2)c2ccc(cn2)C(F)(F)F)c1
Show InChI InChI=1S/C18H20F3N5S/c1-12-9-13(2)23-15(10-12)24-17(27)26-7-5-25(6-8-26)16-4-3-14(11-22-16)18(19,20)21/h3-4,9-11H,5-8H2,1-2H3,(H,23,24,27)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of human liver N-terminal His6-tagged PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3 -phosphoglycerate as substarte measur...


J Med Chem 60: 1227-1237 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01167
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50230356
PNG
((3,4-DICHLOROPHENYL)(MORPHOLINO)METHANETHIONE)
Show SMILES Clc1ccc(cc1Cl)C(=S)N1CCOCC1
Show InChI InChI=1S/C11H11Cl2NOS/c12-9-2-1-8(7-10(9)13)11(16)14-3-5-15-6-4-14/h1-2,7H,3-6H2
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n/an/a 5.60E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


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


(Homo sapiens (Human))
BDBM50230354
PNG
(CHEMBL4084694)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(=S)N1CCOCC1
Show InChI InChI=1S/C12H12N2O4S/c15-11(12(19)13-5-7-18-8-6-13)9-1-3-10(4-2-9)14(16)17/h1-4H,5-8H2
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n/an/a 6.00E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human HL60 cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


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


(Homo sapiens (Human))
BDBM50232861
PNG
(CHEMBL2131647)
Show SMILES Cc1cc(C)nc(NC(=S)N2CCN(CC2)c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C19H21F3N4S/c1-13-10-14(2)23-17(11-13)24-18(27)26-8-6-25(7-9-26)16-5-3-4-15(12-16)19(20,21)22/h3-5,10-12H,6-9H2,1-2H3,(H,23,24,27)
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n/an/a 6.50E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of human liver N-terminal His6-tagged PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3 -phosphoglycerate as substarte measur...


J Med Chem 60: 1227-1237 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01167
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50230347
PNG
(CHEMBL4096521)
Show SMILES Clc1ccc(cc1)C(=O)C(=S)N1CCOCC1
Show InChI InChI=1S/C12H12ClNO2S/c13-10-3-1-9(2-4-10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2
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n/an/a 6.60E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


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


(Homo sapiens (Human))
BDBM50230362
PNG
(CHEMBL4070806)
Show SMILES CCOC(=O)c1sc(NC(=O)c2ccco2)c(SC#N)c1C
Show InChI InChI=1S/C14H12N2O4S2/c1-3-19-14(18)11-8(2)10(21-7-15)13(22-11)16-12(17)9-5-4-6-20-9/h4-6H,3H2,1-2H3,(H,16,17)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH (unknown origin) expressed in Escherichia coli BL21 using 3-phosphoglycerate as substrate preincubated for 4 hrs followed by subs...


J Med Chem 60: 1227-1237 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01167
More data for this
Ligand-Target Pair
Phosphoglycerate dehydrogenase (PHGDH)


(Homo sapiens (Human))
BDBM50230356
PNG
((3,4-DICHLOROPHENYL)(MORPHOLINO)METHANETHIONE)
Show SMILES Clc1ccc(cc1Cl)C(=S)N1CCOCC1
Show InChI InChI=1S/C11H11Cl2NOS/c12-9-2-1-8(7-10(9)13)11(16)14-3-5-15-6-4-14/h1-2,7H,3-6H2
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n/an/a 7.00E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human HL60 cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


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


(Homo sapiens (Human))
BDBM50230353
PNG
(CHEMBL4075188)
Show SMILES Ic1ccc(cc1)C(=O)C(=S)N1CCOCC1
Show InChI InChI=1S/C12H12INO2S/c13-10-3-1-9(2-4-10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2
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n/an/a 7.10E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human HL60 cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


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


(Homo sapiens (Human))
BDBM50230354
PNG
(CHEMBL4084694)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(=S)N1CCOCC1
Show InChI InChI=1S/C12H12N2O4S/c15-11(12(19)13-5-7-18-8-6-13)9-1-3-10(4-2-9)14(16)17/h1-4H,5-8H2
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n/an/a 7.60E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


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


(Homo sapiens (Human))
BDBM50230350
PNG
(CHEMBL4087895)
Show SMILES Brc1ccc(cc1)C(=O)C(=S)N1CCOCC1
Show InChI InChI=1S/C12H12BrNO2S/c13-10-3-1-9(2-4-10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2
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n/an/a 7.90E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01166
More data for this
Ligand-Target Pair
Phosphoglycerate dehydrogenase (PHGDH)


(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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n/an/a 7.90E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


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


(Homo sapiens (Human))
BDBM50230347
PNG
(CHEMBL4096521)
Show SMILES Clc1ccc(cc1)C(=O)C(=S)N1CCOCC1
Show InChI InChI=1S/C12H12ClNO2S/c13-10-3-1-9(2-4-10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2
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n/an/a 8.70E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged PHGDH (1 to 533 residues) expressed in Escherichia coli assessed as reduction in NADH formation...


J Med Chem 60: 1591-1597 (2017)


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


(Homo sapiens (Human))
BDBM50230353
PNG
(CHEMBL4075188)
Show SMILES Ic1ccc(cc1)C(=O)C(=S)N1CCOCC1
Show InChI InChI=1S/C12H12INO2S/c13-10-3-1-9(2-4-10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2
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n/an/a 9.30E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01166
More data for this
Ligand-Target Pair
Phosphoglycerate dehydrogenase (PHGDH)


(Homo sapiens (Human))
BDBM58473
PNG
(MLS001172437 | N-(4-methyl-2-pyridinyl)-4-[3-(trif...)
Show SMILES Cc1ccnc(NC(=S)N2CCN(CC2)c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C18H19F3N4S/c1-13-5-6-22-16(11-13)23-17(26)25-9-7-24(8-10-25)15-4-2-3-14(12-15)18(19,20)21/h2-6,11-12H,7-10H2,1H3,(H,22,23,26)
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n/an/a 1.53E+4n/an/an/an/a8.025



Whitehead Institute for Biomedical Research



Assay Description
PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM P...


Nat Chem Biol 12: 452-8 (2016)


Article DOI: 10.1038/nchembio.2070
BindingDB Entry DOI: 10.7270/Q2H70DN5
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM58473
PNG
(MLS001172437 | N-(4-methyl-2-pyridinyl)-4-[3-(trif...)
Show SMILES Cc1ccnc(NC(=S)N2CCN(CC2)c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C18H19F3N4S/c1-13-5-6-22-16(11-13)23-17(26)25-9-7-24(8-10-25)15-4-2-3-14(12-15)18(19,20)21/h2-6,11-12H,7-10H2,1H3,(H,22,23,26)
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n/an/a 1.53E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of human liver N-terminal His6-tagged PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3 -phosphoglycerate as substarte measur...


J Med Chem 60: 1227-1237 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01167
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50230347
PNG
(CHEMBL4096521)
Show SMILES Clc1ccc(cc1)C(=O)C(=S)N1CCOCC1
Show InChI InChI=1S/C12H12ClNO2S/c13-10-3-1-9(2-4-10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2
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n/an/a 1.55E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human HL60 cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


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


(Homo sapiens (Human))
BDBM50230356
PNG
((3,4-DICHLOROPHENYL)(MORPHOLINO)METHANETHIONE)
Show SMILES Clc1ccc(cc1Cl)C(=S)N1CCOCC1
Show InChI InChI=1S/C11H11Cl2NOS/c12-9-2-1-8(7-10(9)13)11(16)14-3-5-15-6-4-14/h1-2,7H,3-6H2
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n/an/a 1.60E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged PHGDH (1 to 533 residues) expressed in Escherichia coli assessed as reduction in NADH formation...


J Med Chem 60: 1591-1597 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01166
More data for this
Ligand-Target Pair
Phosphoglycerate dehydrogenase (PHGDH)


(Homo sapiens (Human))
BDBM50230350
PNG
(CHEMBL4087895)
Show SMILES Brc1ccc(cc1)C(=O)C(=S)N1CCOCC1
Show InChI InChI=1S/C12H12BrNO2S/c13-10-3-1-9(2-4-10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2
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n/an/a 1.69E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human HL60 cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


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


(Homo sapiens (Human))
BDBM50230354
PNG
(CHEMBL4084694)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(=S)N1CCOCC1
Show InChI InChI=1S/C12H12N2O4S/c15-11(12(19)13-5-7-18-8-6-13)9-1-3-10(4-2-9)14(16)17/h1-4H,5-8H2
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n/an/a 1.76E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human HL60 cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01166
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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n/an/a 1.83E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human HL60 cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


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


(Homo sapiens (Human))
BDBM50230356
PNG
((3,4-DICHLOROPHENYL)(MORPHOLINO)METHANETHIONE)
Show SMILES Clc1ccc(cc1Cl)C(=S)N1CCOCC1
Show InChI InChI=1S/C11H11Cl2NOS/c12-9-2-1-8(7-10(9)13)11(16)14-3-5-15-6-4-14/h1-2,7H,3-6H2
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n/an/a 1.91E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


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


(Homo sapiens (Human))
BDBM50230353
PNG
(CHEMBL4075188)
Show SMILES Ic1ccc(cc1)C(=O)C(=S)N1CCOCC1
Show InChI InChI=1S/C12H12INO2S/c13-10-3-1-9(2-4-10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2
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n/an/a 1.96E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human HL60 cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


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


(Homo sapiens (Human))
BDBM50230350
PNG
(CHEMBL4087895)
Show SMILES Brc1ccc(cc1)C(=O)C(=S)N1CCOCC1
Show InChI InChI=1S/C12H12BrNO2S/c13-10-3-1-9(2-4-10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2
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n/an/a 2.04E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01166
More data for this
Ligand-Target Pair
Phosphoglycerate dehydrogenase (PHGDH)


(Homo sapiens (Human))
BDBM50230347
PNG
(CHEMBL4096521)
Show SMILES Clc1ccc(cc1)C(=O)C(=S)N1CCOCC1
Show InChI InChI=1S/C12H12ClNO2S/c13-10-3-1-9(2-4-10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2
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n/an/a 2.10E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


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


(Homo sapiens (Human))
BDBM50230354
PNG
(CHEMBL4084694)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(=S)N1CCOCC1
Show InChI InChI=1S/C12H12N2O4S/c15-11(12(19)13-5-7-18-8-6-13)9-1-3-10(4-2-9)14(16)17/h1-4H,5-8H2
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n/an/a 2.28E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


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


(Homo sapiens (Human))
BDBM50230356
PNG
((3,4-DICHLOROPHENYL)(MORPHOLINO)METHANETHIONE)
Show SMILES Clc1ccc(cc1Cl)C(=S)N1CCOCC1
Show InChI InChI=1S/C11H11Cl2NOS/c12-9-2-1-8(7-10(9)13)11(16)14-3-5-15-6-4-14/h1-2,7H,3-6H2
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n/an/a 2.43E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human HL60 cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


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


(Homo sapiens (Human))
BDBM50230353
PNG
(CHEMBL4075188)
Show SMILES Ic1ccc(cc1)C(=O)C(=S)N1CCOCC1
Show InChI InChI=1S/C12H12INO2S/c13-10-3-1-9(2-4-10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2
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n/an/a 2.57E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01166
More data for this
Ligand-Target Pair
Phosphoglycerate dehydrogenase (PHGDH)


(Homo sapiens (Human))
BDBM209927
PNG
(PKUMDL-WQ-2203)
Show SMILES OC(=O)CSC1=C(SCC(O)=O)C(=O)C(SCC(O)=O)=C(SCC(O)=O)C1=O
Show InChI InChI=1S/C14H12O10S4/c15-5(16)1-25-11-9(23)13(27-3-7(19)20)14(28-4-8(21)22)10(24)12(11)26-2-6(17)18/h1-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
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n/an/a 2.81E+4n/an/an/an/a7.1n/a



Peking University



Assay Description
To evaluate the effects of compounds on PHGDH activity, compounds were first pre-incubated with enzyme samples in the assay buffer (25 mM HEPES, pH 7...


Cell Chem Biol 24: 55-65 (2017)


Article DOI: 10.1016/j.chembiol.2016.11.013
BindingDB Entry DOI: 10.7270/Q2X63KR3
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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n/an/a 3.09E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged PHGDH (1 to 533 residues) expressed in Escherichia coli assessed as reduction in NADH formation...


J Med Chem 60: 1591-1597 (2017)


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


(Homo sapiens (Human))
BDBM50230362
PNG
(CHEMBL4070806)
Show SMILES CCOC(=O)c1sc(NC(=O)c2ccco2)c(SC#N)c1C
Show InChI InChI=1S/C14H12N2O4S2/c1-3-19-14(18)11-8(2)10(21-7-15)13(22-11)16-12(17)9-5-4-6-20-9/h4-6H,3H2,1-2H3,(H,16,17)
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n/an/a 3.30E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH (unknown origin) expressed in Escherichia coli BL21 using 3 -phosphoglycerate as substrate preincubated for 30 mins followed by s...


J Med Chem 60: 1227-1237 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01167
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50230362
PNG
(CHEMBL4070806)
Show SMILES CCOC(=O)c1sc(NC(=O)c2ccco2)c(SC#N)c1C
Show InChI InChI=1S/C14H12N2O4S2/c1-3-19-14(18)11-8(2)10(21-7-15)13(22-11)16-12(17)9-5-4-6-20-9/h4-6H,3H2,1-2H3,(H,16,17)
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n/an/a 3.30E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Non-competitive inhibition of His6-tagged full length PHGDH (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in NADH f...


J Med Chem 60: 1591-1597 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01166
More data for this
Ligand-Target Pair
Phosphoglycerate dehydrogenase (PHGDH)


(Homo sapiens (Human))
BDBM209924
PNG
(PKUMDL-WQ-2101)
Show SMILES Oc1ccc(C(=O)N\N=C\c2cc(ccc2O)[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C14H11N3O6/c18-10-2-3-11(13(20)6-10)14(21)16-15-7-8-5-9(17(22)23)1-4-12(8)19/h1-7,18-20H,(H,16,21)/b15-7+
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n/an/a 3.48E+4n/an/an/an/a7.1n/a



Peking University



Assay Description
To evaluate the effects of compounds on PHGDH activity, compounds were first pre-incubated with enzyme samples in the assay buffer (25 mM HEPES, pH 7...


Cell Chem Biol 24: 55-65 (2017)


Article DOI: 10.1016/j.chembiol.2016.11.013
BindingDB Entry DOI: 10.7270/Q2X63KR3
More data for this
Ligand-Target Pair
Phosphoglycerate dehydrogenase (PHGDH)


(Homo sapiens (Human))
BDBM50230354
PNG
(CHEMBL4084694)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(=S)N1CCOCC1
Show InChI InChI=1S/C12H12N2O4S/c15-11(12(19)13-5-7-18-8-6-13)9-1-3-10(4-2-9)14(16)17/h1-4H,5-8H2
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n/an/a 3.51E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged PHGDH (1 to 533 residues) expressed in Escherichia coli assessed as reduction in NADH formation...


J Med Chem 60: 1591-1597 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01166
More data for this
Ligand-Target Pair
Phosphoglycerate dehydrogenase (PHGDH)


(Homo sapiens (Human))
BDBM209925
PNG
(PKUMDL-WQ-2201)
Show SMILES CCNC(=S)N\N=C/c1ccc(o1)-c1ccc(C(O)=O)c(Cl)c1
Show InChI InChI=1S/C15H14ClN3O3S/c1-2-17-15(23)19-18-8-10-4-6-13(22-10)9-3-5-11(14(20)21)12(16)7-9/h3-8H,2H2,1H3,(H,20,21)(H2,17,19,23)/b18-8-
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n/an/a 3.57E+4n/an/an/an/a7.1n/a



Peking University



Assay Description
To evaluate the effects of compounds on PHGDH activity, compounds were first pre-incubated with enzyme samples in the assay buffer (25 mM HEPES, pH 7...


Cell Chem Biol 24: 55-65 (2017)


Article DOI: 10.1016/j.chembiol.2016.11.013
BindingDB Entry DOI: 10.7270/Q2X63KR3
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50230350
PNG
(CHEMBL4087895)
Show SMILES Brc1ccc(cc1)C(=O)C(=S)N1CCOCC1
Show InChI InChI=1S/C12H12BrNO2S/c13-10-3-1-9(2-4-10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2
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n/an/a 3.72E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human HL60 cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01166
More data for this
Ligand-Target Pair
Phosphoglycerate dehydrogenase (PHGDH)


(Homo sapiens (Human))
BDBM209926
PNG
(PKUMDL-WQ-2202)
Show SMILES Cc1c(\N=N\c2cccc(c2)C(O)=O)c(O)[nH]c(=O)c1C#N
Show InChI InChI=1S/C14H10N4O4/c1-7-10(6-15)12(19)16-13(20)11(7)18-17-9-4-2-3-8(5-9)14(21)22/h2-5H,1H3,(H,21,22)(H2,16,19,20)/b18-17+
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n/an/a 4.20E+4n/an/an/an/a7.1n/a



Peking University



Assay Description
To evaluate the effects of compounds on PHGDH activity, compounds were first pre-incubated with enzyme samples in the assay buffer (25 mM HEPES, pH 7...


Cell Chem Biol 24: 55-65 (2017)


Article DOI: 10.1016/j.chembiol.2016.11.013
BindingDB Entry DOI: 10.7270/Q2X63KR3
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50230344
PNG
(CHEMBL4060605)
Show SMILES Fc1ccc(cc1)C(=O)C(=S)N1CCOCC1
Show InChI InChI=1S/C12H12FNO2S/c13-10-3-1-9(2-4-10)11(15)12(17)14-5-7-16-8-6-14/h1-4H,5-8H2
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n/an/a 4.33E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine depleted medium after 5 days by presto blue assay


J Med Chem 60: 1591-1597 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01166
More data for this
Ligand-Target Pair
Phosphoglycerate dehydrogenase (PHGDH)


(Homo sapiens (Human))
BDBM209924
PNG
(PKUMDL-WQ-2101)
Show SMILES Oc1ccc(C(=O)N\N=C\c2cc(ccc2O)[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C14H11N3O6/c18-10-2-3-11(13(20)6-10)14(21)16-15-7-8-5-9(17(22)23)1-4-12(8)19/h1-7,18-20H,(H,16,21)/b15-7+
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n/an/a 4.49E+4n/an/an/an/a7.1n/a



Peking University



Assay Description
To evaluate the effects of compounds on PHGDH activity, compounds were first pre-incubated with enzyme samples in the assay buffer (25 mM HEPES, pH 7...


Cell Chem Biol 24: 55-65 (2017)


Article DOI: 10.1016/j.chembiol.2016.11.013
BindingDB Entry DOI: 10.7270/Q2X63KR3
More data for this
Ligand-Target Pair
Phosphoglycerate dehydrogenase (PHGDH)


(Homo sapiens (Human))
BDBM209928
PNG
(PKUMDL-WQ-2101-Biotin)
Show SMILES Oc1ccc(C(=O)N\N=C\c2cc(cc(COC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c2O)[N+]([O-])=O)c(O)c1
Show InChI InChI=1S/C25H27N5O9S/c31-16-5-6-17(19(32)9-16)24(35)29-26-10-13-7-15(30(37)38)8-14(23(13)34)11-39-21(33)4-2-1-3-20-22-18(12-40-20)27-25(36)28-22/h5-10,18,20,22,31-32,34H,1-4,11-12H2,(H,29,35)(H2,27,28,36)/b26-10+/t18-,20-,22-/m0/s1
PDB

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UniChem
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PubMed
n/an/a 4.95E+4n/an/an/an/a7.1n/a



Peking University



Assay Description
To evaluate the effects of compounds on PHGDH activity, compounds were first pre-incubated with enzyme samples in the assay buffer (25 mM HEPES, pH 7...


Cell Chem Biol 24: 55-65 (2017)


Article DOI: 10.1016/j.chembiol.2016.11.013
BindingDB Entry DOI: 10.7270/Q2X63KR3
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50232878
PNG
(CHEMBL4095492)
Show SMILES Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(n[nH]3)-c3ccccc3O)cc2)n1
Show InChI InChI=1S/C21H18N6O4S/c1-13-10-11-22-21(23-13)27-32(30,31)15-8-6-14(7-9-15)24-20(29)18-12-17(25-26-18)16-4-2-3-5-19(16)28/h2-12,28H,1H3,(H,24,29)(H,25,26)(H,22,23,27)
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n/an/a<5.00E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin ...


J Med Chem 60: 1227-1237 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01167
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50232857
PNG
(CHEMBL4067810)
Show SMILES Cn1nc(cc1C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1)-c1ccccc1
Show InChI InChI=1S/C21H18N6O3S/c1-27-19(14-18(25-27)15-6-3-2-4-7-15)20(28)24-16-8-10-17(11-9-16)31(29,30)26-21-22-12-5-13-23-21/h2-14H,1H3,(H,24,28)(H,22,23,26)
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n/an/a<5.00E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin ...


J Med Chem 60: 1227-1237 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01167
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50232868
PNG
(CHEMBL4087786)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1)c1cc(n[nH]1)-c1ccccc1
Show InChI InChI=1S/C21H17N5O3S/c27-21(19-14-18(24-25-19)15-6-2-1-3-7-15)23-16-9-11-17(12-10-16)30(28,29)26-20-8-4-5-13-22-20/h1-14H,(H,22,26)(H,23,27)(H,24,25)
PDB

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PC cid
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Article
PubMed
n/an/a 5.00E+4n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin ...


J Med Chem 60: 1227-1237 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01167
More data for this
Ligand-Target Pair
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