BindingDB PrimarySearch

BDBM195601 GSK321

SMILES: C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1

InChI Key:

Data: 13 IC50 1 EC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 195601
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM195601 (GSK321) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	25
Albert Einstein College of Medicine					Assay Description For WT IDH1 and IDH2, reactions were conducted at room temperature in 384-well Greiner black microtiter plates in a total volume of 10 μL of ass...				Nat Chem Biol 11: 878-86 (2015) Article DOI: 10.1038/nchembio.1930 BindingDB Entry DOI: 10.7270/Q2RR1X2G
Albert Einstein College of Medicine					More data for this Ligand-Target Pair				3D Structure (crystal)
IDH1 R132H (Homo sapiens (Human))	BDBM195601 (GSK321) Show SMILES Show InChI	PDB GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	25
Albert Einstein College of Medicine					Assay Description RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...				Nat Chem Biol 11: 878-86 (2015) Article DOI: 10.1038/nchembio.1930 BindingDB Entry DOI: 10.7270/Q2RR1X2G
Albert Einstein College of Medicine					More data for this Ligand-Target Pair				3D Structure (crystal)
IDH1 R132C (Homo sapiens (Human))	BDBM195601 (GSK321) Show SMILES Show InChI	PDB GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	25
Albert Einstein College of Medicine					Assay Description RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...				Nat Chem Biol 11: 878-86 (2015) Article DOI: 10.1038/nchembio.1930 BindingDB Entry DOI: 10.7270/Q2RR1X2G
Albert Einstein College of Medicine					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase 1 mutant (R132G) (Homo sapiens (Human))	BDBM195601 (GSK321) Show SMILES Show InChI	PDB GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	25
Albert Einstein College of Medicine					Assay Description RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...				Nat Chem Biol 11: 878-86 (2015) Article DOI: 10.1038/nchembio.1930 BindingDB Entry DOI: 10.7270/Q2RR1X2G
Albert Einstein College of Medicine					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase 2 (IDH2) (Homo sapiens (Human))	BDBM195601 (GSK321) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	496	n/a	n/a	n/a	n/a	n/a	25
Albert Einstein College of Medicine					Assay Description For WT IDH1 and IDH2, reactions were conducted at room temperature in 384-well Greiner black microtiter plates in a total volume of 10 μL of ass...				Nat Chem Biol 11: 878-86 (2015) Article DOI: 10.1038/nchembio.1930 BindingDB Entry DOI: 10.7270/Q2RR1X2G
Albert Einstein College of Medicine					More data for this Ligand-Target Pair
Isocitrate dehydrogenase 2 mutant (R140Q) (Homo sapiens (Human))	BDBM195601 (GSK321) Show SMILES Show InChI	PDB GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.36E+3	n/a	n/a	n/a	n/a	n/a	25
Albert Einstein College of Medicine					Assay Description RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...				Nat Chem Biol 11: 878-86 (2015) Article DOI: 10.1038/nchembio.1930 BindingDB Entry DOI: 10.7270/Q2RR1X2G
Albert Einstein College of Medicine					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM195601 (GSK321) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	970	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305
TBA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM195601 (GSK321) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) using alphaKG as substrate after 2 hrs by fluorescence assay				Bioorg Med Chem 25: 6379-6387 (2017) Article DOI: 10.1016/j.bmc.2017.10.009 BindingDB Entry DOI: 10.7270/Q26M39CG
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM195601 (GSK321) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of IDH1 R132C mutant (unknown origin) using alphaKG as substrate after 2 hrs by fluorescence assay				Bioorg Med Chem 25: 6379-6387 (2017) Article DOI: 10.1016/j.bmc.2017.10.009 BindingDB Entry DOI: 10.7270/Q26M39CG
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM195601 (GSK321) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of IDH1 RI32C mutant in human HT1080 cells assessed as reduction in intracellular 2-HG levels after 24 hrs by LC-MS analysis				J Med Chem 61: 8981-9003 (2018) Article DOI: 10.1021/acs.jmedchem.8b00159
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM195601 (GSK321) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	85	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of IDH1 RI32C mutant in human HT1080 cells assessed as reduction in intracellular 2-HG levels after 24 hrs by LC-MS analysis				J Med Chem 61: 8981-9003 (2018) Article DOI: 10.1021/acs.jmedchem.8b00159
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM195601 (GSK321) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of IDH1 R132G mutant (unknown origin) using alphaKG as substrate by LC-MS/MS analysis				J Med Chem 61: 8981-9003 (2018) Article DOI: 10.1021/acs.jmedchem.8b00159
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM195601 (GSK321) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) using alphaKG as substrate by LC-MS/MS analysis				J Med Chem 61: 8981-9003 (2018) Article DOI: 10.1021/acs.jmedchem.8b00159
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase 2 mutant (R172S) (Homo sapiens (Human))	BDBM195601 (GSK321) Show SMILES Show InChI	PDB GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.03E+3	n/a	n/a	n/a	n/a	n/a	25
Albert Einstein College of Medicine					Assay Description RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...				Nat Chem Biol 11: 878-86 (2015) Article DOI: 10.1038/nchembio.1930 BindingDB Entry DOI: 10.7270/Q2RR1X2G
Albert Einstein College of Medicine					More data for this Ligand-Target Pair