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Compile Data Set for Download or QSAR

Found 367 hits with Last Name = 'cantley' and Initial = 'lc'   
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))
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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n/an/a 15n/an/an/an/an/an/a



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)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM15234
PNG
((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15|
Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
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n/an/a 17.6n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of PI3K (unknown origin) by fluorescence energy transfer assay


J Med Chem 51: 4699-707 (2008)


Article DOI: 10.1021/jm800374f
BindingDB Entry DOI: 10.7270/Q22B8XV3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50262092
PNG
(5-[Methyl-(7-nitro-benzo[1,2,5]oxadiazol-4-yl)-ami...)
Show SMILES COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C([C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(=O)CCCCN(C)c1ccc([N+]([O-])=O)c2nonc12)C3=O |r,t:16|
Show InChI InChI=1S/C33H34N4O11/c1-32-13-20(46-23(39)7-5-6-12-36(3)18-9-10-19(37(42)43)28-27(18)34-48-35-28)26-24(17(32)8-11-21(32)38)29(40)30-25-16(14-45-30)31(41)47-22(15-44-4)33(25,26)2/h9-10,14,17,20,22H,5-8,11-13,15H2,1-4H3/t17-,20+,22+,32-,33-/m0/s1
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n/an/a 24.2n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of PI3K (unknown origin) by fluorescence energy transfer assay


J Med Chem 51: 4699-707 (2008)


Article DOI: 10.1021/jm800374f
BindingDB Entry DOI: 10.7270/Q22B8XV3
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50512573
PNG
(CHEMBL4476654)
Show SMILES Cn1c(cc2c(Cl)c(Cl)ccc12)C(=O)NC1(COC1)c1ccc(cc1)C(CC(O)=O)c1cccnc1
Show InChI InChI=1S/C27H23Cl2N3O4/c1-32-22-9-8-21(28)25(29)20(22)11-23(32)26(35)31-27(14-36-15-27)18-6-4-16(5-7-18)19(12-24(33)34)17-3-2-10-30-13-17/h2-11,13,19H,12,14-15H2,1H3,(H,31,35)(H,33,34)
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n/an/a 25n/an/an/an/an/an/a



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
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50512582
PNG
(CHEMBL4578644)
Show SMILES Cn1c(cc2c(Cl)c(Cl)ccc12)C(=O)NC1(COC1)c1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C21H18Cl2N2O4/c1-25-16-7-6-15(22)19(23)14(16)9-17(25)20(28)24-21(10-29-11-21)13-4-2-12(3-5-13)8-18(26)27/h2-7,9H,8,10-11H2,1H3,(H,24,28)(H,26,27)
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n/an/a 30n/an/an/an/an/an/a



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
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50512587
PNG
(CHEMBL4452531)
Show SMILES Cn1c(cc2c(Cl)c(Cl)ccc12)C(=O)NC1(COC1)c1ccc(CC(O)=O)c(F)c1
Show InChI InChI=1S/C21H17Cl2FN2O4/c1-26-16-5-4-14(22)19(23)13(16)8-17(26)20(29)25-21(9-30-10-21)12-3-2-11(6-18(27)28)15(24)7-12/h2-5,7-8H,6,9-10H2,1H3,(H,25,29)(H,27,28)
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n/an/a 34n/an/an/an/an/an/a



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
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50512589
PNG
(CHEMBL4455598)
Show SMILES Cn1c(cc2c(Cl)c(Cl)ccc12)C(=O)NC1(COC1)c1ccc(C(O)=O)c(F)c1
Show InChI InChI=1S/C20H15Cl2FN2O4/c1-25-15-5-4-13(21)17(22)12(15)7-16(25)18(26)24-20(8-29-9-20)10-2-3-11(19(27)28)14(23)6-10/h2-7H,8-9H2,1H3,(H,24,26)(H,27,28)
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n/an/a 37n/an/an/an/an/an/a



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
1-phosphatidylinositol 3-phosphate 5-kinase


(Homo sapiens)
BDBM50511422
PNG
(CHEMBL4446338)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc1cccc(Nc2cc(ncn2)-c2c[nH]c3ccccc23)c1
Show InChI InChI=1S/C31H29N7O2/c1-38(2)16-6-11-30(39)36-22-14-12-21(13-15-22)31(40)37-24-8-5-7-23(17-24)35-29-18-28(33-20-34-29)26-19-32-27-10-4-3-9-25(26)27/h3-15,17-20,32H,16H2,1-2H3,(H,36,39)(H,37,40)(H,33,34,35)/b11-6+
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n/an/a 40n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged full length human PIKFYVE (1 to 2098 residues) using PI(3)P and Phosphatidylserine as substrate by ADP-Glo assay


ACS Med Chem Lett 11: 346-352 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00402
BindingDB Entry DOI: 10.7270/Q2TM7FDP
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50262097
PNG
(1-((5-acetoxy-11-hydroxy-4-(methoxymethyl)-4a,6a-d...)
Show SMILES COC[C@H]1OC(=O)C(=CN2CCCC2C(O)=O)C2C(=O)C(=O)C3=C([C@@H](C[C@@]4(C)[C@H]3CCC4=O)OC(C)=O)[C@@]12C |r,w:8.8,t:23|
Show InChI InChI=1S/C28H33NO10/c1-13(30)38-17-10-27(2)15(7-8-18(27)31)20-22(17)28(3)19(12-37-4)39-26(36)14(21(28)24(33)23(20)32)11-29-9-5-6-16(29)25(34)35/h11,15-17,19,21H,5-10,12H2,1-4H3,(H,34,35)/t15-,16?,17+,19+,21?,27-,28-/m0/s1
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n/an/a 105n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of PI3K (unknown origin) by fluorescence energy transfer assay


J Med Chem 51: 4699-707 (2008)


Article DOI: 10.1021/jm800374f
BindingDB Entry DOI: 10.7270/Q22B8XV3
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50262093
PNG
(11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-1-((me...)
Show SMILES COC[C@H]1OC(=O)C(=CN(C)c2ccncc2)C2C(=O)C(=O)C3=C([C@@H](C[C@@]4(C)[C@H]3CCC4=O)OC(C)=O)[C@@]12C |r,w:8.8,t:23|
Show InChI InChI=1S/C29H32N2O8/c1-15(32)38-19-12-28(2)18(6-7-20(28)33)22-24(19)29(3)21(14-37-5)39-27(36)17(23(29)26(35)25(22)34)13-31(4)16-8-10-30-11-9-16/h8-11,13,18-19,21,23H,6-7,12,14H2,1-5H3/t18-,19+,21+,23?,28-,29-/m0/s1
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n/an/a 119n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of PI3K (unknown origin) by fluorescence energy transfer assay


J Med Chem 51: 4699-707 (2008)


Article DOI: 10.1021/jm800374f
BindingDB Entry DOI: 10.7270/Q22B8XV3
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50262095
PNG
((Z)-6-(((5-acetoxy-11-hydroxy-4-(methoxymethyl)-4a...)
Show SMILES COC[C@H]1OC(=O)C(=CN(C)CCCCCC(O)=O)C2C(=O)C(=O)C3=C([C@@H](C[C@@]4(C)[C@H]3CCC4=O)OC(C)=O)[C@@]12C |r,w:8.8,t:24|
Show InChI InChI=1S/C30H39NO10/c1-16(32)40-19-13-29(2)18(10-11-20(29)33)23-25(19)30(3)21(15-39-5)41-28(38)17(24(30)27(37)26(23)36)14-31(4)12-8-6-7-9-22(34)35/h14,18-19,21,24H,6-13,15H2,1-5H3,(H,34,35)/t18-,19+,21+,24?,29-,30-/m0/s1
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n/an/a 128n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of PI3K (unknown origin) by fluorescence energy transfer assay


J Med Chem 51: 4699-707 (2008)


Article DOI: 10.1021/jm800374f
BindingDB Entry DOI: 10.7270/Q22B8XV3
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50527943
PNG
(CHEMBL4447308)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cncc(\C=C2/SC(=O)NC2=O)c1
Show InChI InChI=1S/C16H13N3O4S2/c1-25(22,23)19-13-4-2-11(3-5-13)12-6-10(8-17-9-12)7-14-15(20)18-16(21)24-14/h2-9,19H,1H3,(H,18,20,21)/b14-7-
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n/an/a 130n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay


J Med Chem 63: 4880-4895 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00227
BindingDB Entry DOI: 10.7270/Q2SB4964
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50512574
PNG
(CHEMBL4471410)
Show SMILES Cn1c(cc2c(Cl)c(Cl)ccc12)C(=O)NC1(COC1)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C20H16Cl2N2O4/c1-24-15-7-6-14(21)17(22)13(15)8-16(24)18(25)23-20(9-28-10-20)12-4-2-11(3-5-12)19(26)27/h2-8H,9-10H2,1H3,(H,23,25)(H,26,27)
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n/an/a 153n/an/an/an/an/an/a



Meyer Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of PHGDH (unknown origin) using 140 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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50262096
PNG
(6-(((11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-5...)
Show SMILES COCC1OC(=O)C([CH-]N(C)CCCCCC(O)=O)=C2C(=[OH+])C(=O)C3=C(C(CC4(C)C3CCC4=O)OC(=O)CCCCN(C)c3ccc([N+]([O-])=O)c4nonc34)C12C |t:18,24|
Show InChI InChI=1S/C40H48N5O13/c1-39-19-26(56-30(49)12-8-10-18-44(4)24-14-15-25(45(53)54)35-34(24)41-58-42-35)33-31(23(39)13-16-27(39)46)36(50)37(51)32-22(20-43(3)17-9-6-7-11-29(47)48)38(52)57-28(21-55-5)40(32,33)2/h14-15,20,23,26,28H,6-13,16-19,21H2,1-5H3,(H,47,48)/q-1/p+1
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of PI3K (unknown origin) by fluorescence energy transfer assay


J Med Chem 51: 4699-707 (2008)


Article DOI: 10.1021/jm800374f
BindingDB Entry DOI: 10.7270/Q22B8XV3
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50512590
PNG
(CHEMBL4466146)
Show SMILES COc1cc2n(C)c(cc2cc1Cl)C(=O)N[C@H](C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C20H19ClN2O4/c1-11(12-4-6-13(7-5-12)20(25)26)22-19(24)17-9-14-8-15(21)18(27-3)10-16(14)23(17)2/h4-11H,1-3H3,(H,22,24)(H,25,26)/t11-/m1/s1
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Meyer Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of PHGDH (unknown origin) using 140 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
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50512571
PNG
(CHEMBL4576611)
Show SMILES COc1cc2n(C)c(cc2cc1Cl)C(=O)NC(CO)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C20H19ClN2O5/c1-23-16-9-18(28-2)14(21)7-13(16)8-17(23)19(25)22-15(10-24)11-3-5-12(6-4-11)20(26)27/h3-9,15,24H,10H2,1-2H3,(H,22,25)(H,26,27)
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Meyer Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of PHGDH (unknown origin) using 140 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
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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Meyer Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of PHGDH (unknown origin) by surface plasmon resonance method


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))
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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Meyer Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of PHGDH (unknown origin) using 140 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))
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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Meyer Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of PHGDH (unknown origin)


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)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50262094
PNG
(11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-1-((me...)
Show SMILES COCC1OC(=O)C([CH-]N(C)c2ccncc2)=C2C(=[OH+])C(=O)C3=C(C(CC4(C)C3CCC4=O)OC(=O)CCCCN(C)c3ccc([N+]([O-])=O)c4nonc34)C12C |t:17,23|
Show InChI InChI=1S/C39H41N6O11/c1-38-18-26(54-29(47)8-6-7-17-43(3)24-10-11-25(45(51)52)34-33(24)41-56-42-34)32-30(23(38)9-12-27(38)46)35(48)36(49)31-22(19-44(4)21-13-15-40-16-14-21)37(50)55-28(20-53-5)39(31,32)2/h10-11,13-16,19,23,26,28H,6-9,12,17-18,20H2,1-5H3/q-1/p+1
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Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of PI3K (unknown origin) by fluorescence energy transfer assay


J Med Chem 51: 4699-707 (2008)


Article DOI: 10.1021/jm800374f
BindingDB Entry DOI: 10.7270/Q22B8XV3
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50527927
PNG
(CHEMBL4436648)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cncc(\C=C2/SC(=N)NC2=O)c1
Show InChI InChI=1S/C16H14N4O3S2/c1-25(22,23)20-13-4-2-11(3-5-13)12-6-10(8-18-9-12)7-14-15(21)19-16(17)24-14/h2-9,20H,1H3,(H2,17,19,21)/b14-7-
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay


J Med Chem 63: 4880-4895 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00227
BindingDB Entry DOI: 10.7270/Q2SB4964
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50512585
PNG
(CHEMBL4445276)
Show SMILES CONC(=O)Cc1ccc(cc1)C1(COC1)NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C
Show InChI InChI=1S/C22H21Cl2N3O4/c1-27-17-8-7-16(23)20(24)15(17)10-18(27)21(29)25-22(11-31-12-22)14-5-3-13(4-6-14)9-19(28)26-30-2/h3-8,10H,9,11-12H2,1-2H3,(H,25,29)(H,26,28)
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Meyer Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of PHGDH (unknown origin) using 140 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
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50512580
PNG
(CHEMBL4585294)
Show SMILES Cn1c(cc2c(Cl)c(Cl)ccc12)C(=O)NC1(COC1)c1ccc(cc1)[C@@H](O)c1cccnc1 |r|
Show InChI InChI=1S/C25H21Cl2N3O3/c1-30-20-9-8-19(26)22(27)18(20)11-21(30)24(32)29-25(13-33-14-25)17-6-4-15(5-7-17)23(31)16-3-2-10-28-12-16/h2-12,23,31H,13-14H2,1H3,(H,29,32)/t23-/m1/s1
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Meyer Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of PHGDH (unknown origin) using 140 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
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50512583
PNG
(CHEMBL4529734)
Show SMILES Cn1c(cc2c(Cl)c(Cl)ccc12)C(=O)NC1(COC1)c1ccc(CC(=O)NS(C)(=O)=O)cc1
Show InChI InChI=1S/C22H21Cl2N3O5S/c1-27-17-8-7-16(23)20(24)15(17)10-18(27)21(29)25-22(11-32-12-22)14-5-3-13(4-6-14)9-19(28)26-33(2,30)31/h3-8,10H,9,11-12H2,1-2H3,(H,25,29)(H,26,28)
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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
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50527938
PNG
(CHEMBL4454033)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cc(\C=C2/SC(=N)NC2=O)cnc1N
Show InChI InChI=1S/C16H15N5O3S2/c1-26(23,24)21-11-4-2-10(3-5-11)12-6-9(8-19-14(12)17)7-13-15(22)20-16(18)25-13/h2-8,21H,1H3,(H2,17,19)(H2,18,20,22)/b13-7-
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay


J Med Chem 63: 4880-4895 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00227
BindingDB Entry DOI: 10.7270/Q2SB4964
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50511422
PNG
(CHEMBL4446338)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc1cccc(Nc2cc(ncn2)-c2c[nH]c3ccccc23)c1
Show InChI InChI=1S/C31H29N7O2/c1-38(2)16-6-11-30(39)36-22-14-12-21(13-15-22)31(40)37-24-8-5-7-23(17-24)35-29-18-28(33-20-34-29)26-19-32-27-10-4-3-9-25(26)27/h3-15,17-20,32H,16H2,1-2H3,(H,36,39)(H,37,40)(H,33,34,35)/b11-6+
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay


ACS Med Chem Lett 11: 346-352 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00402
BindingDB Entry DOI: 10.7270/Q2TM7FDP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50512572
PNG
(CHEMBL4556384)
Show SMILES Cn1c(cc2c(Cl)c(Cl)ccc12)C(=O)NC1(COC1)c1ccc(cc1)[C@H](O)c1cccnc1 |r|
Show InChI InChI=1S/C25H21Cl2N3O3/c1-30-20-9-8-19(26)22(27)18(20)11-21(30)24(32)29-25(13-33-14-25)17-6-4-15(5-7-17)23(31)16-3-2-10-28-12-16/h2-12,23,31H,13-14H2,1H3,(H,29,32)/t23-/m0/s1
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Meyer Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of PHGDH (unknown origin) using 140 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
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50511420
PNG
(CHEMBL4449493)
Show SMILES CN(C)C\C=C\C(=O)NC1CCN(CC1)C(=O)Cc1cccc(Nc2cc(ncn2)-c2cnc3[nH]ccc3c2)c1
Show InChI InChI=1S/C30H34N8O2/c1-37(2)12-4-7-28(39)36-24-9-13-38(14-10-24)29(40)16-21-5-3-6-25(15-21)35-27-18-26(33-20-34-27)23-17-22-8-11-31-30(22)32-19-23/h3-8,11,15,17-20,24H,9-10,12-14,16H2,1-2H3,(H,31,32)(H,36,39)(H,33,34,35)/b7-4+
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay


ACS Med Chem Lett 11: 346-352 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00402
BindingDB Entry DOI: 10.7270/Q2TM7FDP
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma


(Homo sapiens (Human))
BDBM50497347
PNG
(CHEMBL1529478)
Show SMILES FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1
Show InChI InChI=1S/C20H14F3N3S/c21-20(22,23)16-9-3-1-7-14(16)19-25-17-10-4-2-8-15(17)18(26-19)24-12-13-6-5-11-27-13/h1-11H,12H2,(H,24,25,26)
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of PI5P4Kgamma (unknown origin)


ACS Med Chem Lett 11: 346-352 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00402
BindingDB Entry DOI: 10.7270/Q2TM7FDP
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM60983
PNG
((E)-2-(3,4-dihydroxybenzoyl)-3-(4-hydroxy-3-iodo-5...)
Show SMILES COc1cc(\C=C(/C#N)C(=O)c2ccc(O)c(O)c2)cc(I)c1O
Show InChI InChI=1S/C17H12INO5/c1-24-15-6-9(5-12(18)17(15)23)4-11(8-19)16(22)10-2-3-13(20)14(21)7-10/h2-7,20-21,23H,1H3/b11-4+
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay


ACS Med Chem Lett 11: 346-352 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00402
BindingDB Entry DOI: 10.7270/Q2TM7FDP
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50511414
PNG
(CHEMBL4472811)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc1cccc(Nc2cc(Nc3ccc(cc3)-c3ccccc3)ncn2)c1
Show InChI InChI=1S/C35H33N7O2/c1-42(2)21-7-12-34(43)40-29-19-15-27(16-20-29)35(44)41-31-11-6-10-30(22-31)39-33-23-32(36-24-37-33)38-28-17-13-26(14-18-28)25-8-4-3-5-9-25/h3-20,22-24H,21H2,1-2H3,(H,40,43)(H,41,44)(H2,36,37,38,39)/b12-7+
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay


ACS Med Chem Lett 11: 346-352 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00402
BindingDB Entry DOI: 10.7270/Q2TM7FDP
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50511415
PNG
(CHEMBL4461694)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc1cccc(Nc2cc(Nc3ccc(C)cc3)ncn2)c1
Show InChI InChI=1S/C30H31N7O2/c1-21-9-13-23(14-10-21)33-27-19-28(32-20-31-27)34-25-6-4-7-26(18-25)36-30(39)22-11-15-24(16-12-22)35-29(38)8-5-17-37(2)3/h4-16,18-20H,17H2,1-3H3,(H,35,38)(H,36,39)(H2,31,32,33,34)/b8-5+
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay


ACS Med Chem Lett 11: 346-352 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00402
BindingDB Entry DOI: 10.7270/Q2TM7FDP
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50512581
PNG
(CHEMBL4473812)
Show SMILES CCOC(=O)C(c1ccc(cc1)C1(COC1)NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1cccnc1
Show InChI InChI=1S/C28H25Cl2N3O4/c1-3-37-27(35)24(18-5-4-12-31-14-18)17-6-8-19(9-7-17)28(15-36-16-28)32-26(34)23-13-20-22(33(23)2)11-10-21(29)25(20)30/h4-14,24H,3,15-16H2,1-2H3,(H,32,34)
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Meyer Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of PHGDH (unknown origin) using 140 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
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50511421
PNG
(CHEMBL4439287)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc1cccc(Nc2ncnc3n(ccc23)-c2ccc(C)cc2)c1
Show InChI InChI=1S/C32H31N7O2/c1-22-9-15-27(16-10-22)39-19-17-28-30(33-21-34-31(28)39)36-25-6-4-7-26(20-25)37-32(41)23-11-13-24(14-12-23)35-29(40)8-5-18-38(2)3/h4-17,19-21H,18H2,1-3H3,(H,35,40)(H,37,41)(H,33,34,36)/b8-5+
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n/an/a 1.34E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay


ACS Med Chem Lett 11: 346-352 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00402
BindingDB Entry DOI: 10.7270/Q2TM7FDP
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50527931
PNG
(CHEMBL4519752)
Show SMILES CNS(=O)(=O)c1ccc(cc1)-c1cncc(\C=C2/SC(=N)NC2=O)c1
Show InChI InChI=1S/C16H14N4O3S2/c1-18-25(22,23)13-4-2-11(3-5-13)12-6-10(8-19-9-12)7-14-15(21)20-16(17)24-14/h2-9,18H,1H3,(H2,17,20,21)/b14-7-
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n/an/a 1.40E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay


J Med Chem 63: 4880-4895 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00227
BindingDB Entry DOI: 10.7270/Q2SB4964
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50512586
PNG
(CHEMBL4589459)
Show SMILES CC(OC(C)=O)OC(=O)C(c1ccc(cc1)C1(COC1)NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1cccnc1
Show InChI InChI=1S/C30H27Cl2N3O6/c1-17(36)40-18(2)41-29(38)26(20-5-4-12-33-14-20)19-6-8-21(9-7-19)30(15-39-16-30)34-28(37)25-13-22-24(35(25)3)11-10-23(31)27(22)32/h4-14,18,26H,15-16H2,1-3H3,(H,34,37)
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n/an/a 1.46E+3n/an/an/an/an/an/a



Meyer Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of PHGDH (unknown origin) using 140 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
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))
BDBM50512579
PNG
(CHEMBL4442828)
Show SMILES Cn1c(cc2c(Cl)c(Cl)ccc12)C(=O)NC1(COC1)c1ccc(CO)cc1
Show InChI InChI=1S/C20H18Cl2N2O3/c1-24-16-7-6-15(21)18(22)14(16)8-17(24)19(26)23-20(10-27-11-20)13-4-2-12(9-25)3-5-13/h2-8,25H,9-11H2,1H3,(H,23,26)
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n/an/a 1.58E+3n/an/an/an/an/an/a



Meyer Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of PHGDH (unknown origin) using 140 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
Phosphatidylinositol 5-phosphate 4-kinase type-2 beta


(Homo sapiens (Human))
BDBM50527927
PNG
(CHEMBL4436648)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cncc(\C=C2/SC(=N)NC2=O)c1
Show InChI InChI=1S/C16H14N4O3S2/c1-25(22,23)20-13-4-2-11(3-5-13)12-6-10(8-18-9-12)7-14-15(21)19-16(17)24-14/h2-9,20H,1H3,(H2,17,19,21)/b14-7-
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n/an/a 1.70E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant PI5P4Kbeta (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay


J Med Chem 63: 4880-4895 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00227
BindingDB Entry DOI: 10.7270/Q2SB4964
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50527925
PNG
(CHEMBL4577337)
Show SMILES CNC(=O)Nc1ccc(cc1)-c1cncc(\C=C2/SC(=N)NC2=O)c1
Show InChI InChI=1S/C17H15N5O2S/c1-19-17(24)21-13-4-2-11(3-5-13)12-6-10(8-20-9-12)7-14-15(23)22-16(18)25-14/h2-9H,1H3,(H2,18,22,23)(H2,19,21,24)/b14-7-
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n/an/a 1.80E+3n/an/an/an/an/an/a



Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay


J Med Chem 63: 4880-4895 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00227
BindingDB Entry DOI: 10.7270/Q2SB4964
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 beta


(Homo sapiens (Human))
BDBM50527943
PNG
(CHEMBL4447308)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cncc(\C=C2/SC(=O)NC2=O)c1
Show InChI InChI=1S/C16H13N3O4S2/c1-25(22,23)19-13-4-2-11(3-5-13)12-6-10(8-17-9-12)7-14-15(20)18-16(21)24-14/h2-9,19H,1H3,(H,18,20,21)/b14-7-
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant PI5P4Kbeta (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay


J Med Chem 63: 4880-4895 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00227
BindingDB Entry DOI: 10.7270/Q2SB4964
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50511410
PNG
(CHEMBL4284040)
Show SMILES N#C\C(=C/c1cccc2cnccc12)c1c[nH]c2ccccc12
Show InChI InChI=1S/C20H13N3/c21-11-16(19-13-23-20-7-2-1-6-18(19)20)10-14-4-3-5-15-12-22-9-8-17(14)15/h1-10,12-13,23H/b16-10+
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay


ACS Med Chem Lett 11: 346-352 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00402
BindingDB Entry DOI: 10.7270/Q2TM7FDP
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50511425
PNG
(CHEMBL4572941)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc1ccc(Nc2cc(ncn2)-c2cnc3[nH]ccc3c2)cc1
Show InChI InChI=1S/C30H28N8O2/c1-38(2)15-3-4-28(39)36-24-7-5-20(6-8-24)30(40)37-25-11-9-23(10-12-25)35-27-17-26(33-19-34-27)22-16-21-13-14-31-29(21)32-18-22/h3-14,16-19H,15H2,1-2H3,(H,31,32)(H,36,39)(H,37,40)(H,33,34,35)/b4-3+
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay


ACS Med Chem Lett 11: 346-352 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00402
BindingDB Entry DOI: 10.7270/Q2TM7FDP
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50527929
PNG
(CHEMBL4455633)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cncc(c1)-c1cccc2[nH]ccc12
Show InChI InChI=1S/C20H17N3O2S/c1-26(24,25)23-17-7-5-14(6-8-17)15-11-16(13-21-12-15)18-3-2-4-20-19(18)9-10-22-20/h2-13,22-23H,1H3
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay


J Med Chem 63: 4880-4895 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00227
BindingDB Entry DOI: 10.7270/Q2SB4964
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50511419
PNG
(CHEMBL4517979)
Show SMILES CN(C)C\C=C\C(=O)NC1CCC(CC1)C(=O)Nc1cccc(Nc2cc(ncn2)-c2cnc3[nH]ccc3c2)c1 |(4.78,-11.85,;6.12,-11.08,;6.12,-9.54,;7.45,-11.85,;8.78,-11.08,;10.12,-11.85,;11.45,-11.08,;11.45,-9.54,;12.78,-11.85,;14.11,-11.08,;15.44,-11.85,;16.78,-11.08,;16.78,-9.54,;15.44,-8.77,;14.11,-9.54,;18.11,-8.77,;18.11,-7.23,;19.44,-9.54,;20.77,-8.77,;20.77,-7.23,;22.11,-6.46,;23.44,-7.24,;23.44,-8.76,;24.78,-9.53,;26.11,-8.76,;27.45,-9.54,;28.78,-8.76,;28.78,-7.23,;27.44,-6.46,;26.11,-7.22,;30.11,-9.53,;30.11,-11.08,;31.44,-11.84,;32.77,-11.07,;34.24,-11.54,;35.14,-10.3,;34.24,-9.05,;32.77,-9.53,;31.44,-8.76,;22.12,-9.54,)|
Show InChI InChI=1S/C30H34N8O2/c1-38(2)14-4-7-28(39)36-23-10-8-20(9-11-23)30(40)37-25-6-3-5-24(16-25)35-27-17-26(33-19-34-27)22-15-21-12-13-31-29(21)32-18-22/h3-7,12-13,15-20,23H,8-11,14H2,1-2H3,(H,31,32)(H,36,39)(H,37,40)(H,33,34,35)/b7-4+
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay


ACS Med Chem Lett 11: 346-352 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00402
BindingDB Entry DOI: 10.7270/Q2TM7FDP
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50511413
PNG
(CHEMBL4571099)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc1cccc(Nc2cc(ncn2)-c2cnc3[nH]ccc3c2)c1
Show InChI InChI=1S/C30H28N8O2/c1-38(2)14-4-7-28(39)36-23-10-8-20(9-11-23)30(40)37-25-6-3-5-24(16-25)35-27-17-26(33-19-34-27)22-15-21-12-13-31-29(21)32-18-22/h3-13,15-19H,14H2,1-2H3,(H,31,32)(H,36,39)(H,37,40)(H,33,34,35)/b7-4+
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay


ACS Med Chem Lett 11: 346-352 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00402
BindingDB Entry DOI: 10.7270/Q2TM7FDP
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50511418
PNG
(CHEMBL4533123)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1cccc(Nc2cc(ncn2)-c2cnc3[nH]ccc3c2)c1
Show InChI InChI=1S/C30H28N8O2/c1-38(2)13-5-10-28(39)36-23-7-3-6-21(15-23)30(40)37-25-9-4-8-24(16-25)35-27-17-26(33-19-34-27)22-14-20-11-12-31-29(20)32-18-22/h3-12,14-19H,13H2,1-2H3,(H,31,32)(H,36,39)(H,37,40)(H,33,34,35)/b10-5+
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay


ACS Med Chem Lett 11: 346-352 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00402
BindingDB Entry DOI: 10.7270/Q2TM7FDP
More data for this
Ligand-Target Pair
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha


(Homo sapiens)
BDBM50527932
PNG
(CHEMBL4456203)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cncc(c1)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C20H17N3O2S/c1-26(24,25)23-19-5-2-14(3-6-19)17-11-18(13-21-12-17)15-4-7-20-16(10-15)8-9-22-20/h2-13,22-23H,1H3
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Dana-Farber Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay


J Med Chem 63: 4880-4895 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00227
BindingDB Entry DOI: 10.7270/Q2SB4964
More data for this
Ligand-Target Pair
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