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PubMed code 28042046

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
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))		BDBM209924
PNG
(PKUMDL-WQ-2101 | US10722489, Compound PKUMDL-WL-21...)
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))		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 |c:5,t:19|
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 [3-314]


(Homo sapiens (Human))		BDBM209924
PNG
(PKUMDL-WQ-2101 | US10722489, Compound PKUMDL-WL-21...)
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 3.01E+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))		BDBM209924
PNG
(PKUMDL-WQ-2101 | US10722489, Compound PKUMDL-WL-21...)
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
D-3-phosphoglycerate dehydrogenase [3-314]


(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 3.50E+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))		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))		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))		BDBM209924
PNG
(PKUMDL-WQ-2101 | US10722489, Compound PKUMDL-WL-21...)
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
D-3-phosphoglycerate dehydrogenase


(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 |r|
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
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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))		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 |c:5,t:19|
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/an/a 7.22E+3n/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))		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/an/a 6.69E+4n/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))		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/an/a 2.90E+4n/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
* indicates data uncertainty>20%