null

SMILES: Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)c1

InChI Key: InChIKey=PJNSZIQUFLWRLH-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 195606   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
D-3-phosphoglycerate dehydrogenase (Homo sapiens (Human))	BDBM195606 (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 GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	8.0	25
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))	BDBM195606 (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 GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2VM4FH6
					More data for this Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase (Homo sapiens (Human))	BDBM195606 (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 GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim RCV GmbH & Co. KG Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-tagged human PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS assessed as effect on NADH fluorescence incubated f...				J Med Chem 62: 7976-7997 (2019) Article DOI: 10.1021/acs.jmedchem.9b00718
					More data for this Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase (Homo sapiens (Human))	BDBM195606 (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 GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 2...				Bioorg Med Chem 26: 1727-1739 (2018) Article DOI: 10.1016/j.bmc.2018.02.016 BindingDB Entry DOI: 10.7270/Q2542R3R
					More data for this Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase (Homo sapiens (Human))	BDBM195606 (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 GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of PHGDH in human MDA-MB-468 cells assessed as decrease in serine flux				Bioorg Med Chem 26: 1727-1739 (2018) Article DOI: 10.1016/j.bmc.2018.02.016 BindingDB Entry DOI: 10.7270/Q2542R3R
					More data for this Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase (Homo sapiens (Human))	BDBM195606 (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 GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q21N83CP
					More data for this Ligand-Target Pair