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Compile Data Set for Download or QSAR

Found 4 hits with Last Name = 'abu-remaileh' and Initial = 'm'   
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
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)
PDB

UniProtKB/SwissProt

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UniChem
Article
PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



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))
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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PC sid
UniChem
Article
PubMed
n/an/a 3.70E+3n/an/an/an/an/an/a



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))
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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Similars

Article
PubMed
n/an/a 1.53E+4n/an/an/an/an/an/a



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))
BDBM195607
PNG
(PHGDH-inactive)
Show SMILES Cc1cc(C)nc(NC(=S)N2CCN(CC2)c2ccncc2)c1
Show InChI InChI=1S/C17H21N5S/c1-13-11-14(2)19-16(12-13)20-17(23)22-9-7-21(8-10-22)15-3-5-18-6-4-15/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,23)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>5.70E+4n/an/an/an/an/an/a



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