Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]' and Ligand = 'BDBM279991'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279991 (US10028961, Compound 144 | US10172864, Compound 14...) Show SMILES FC1(F)CC(C1)Nc1nc(NC2CC(F)(F)C2)nc(n1)-c1cncc(Cl)n1 Show InChI InChI=1S/C15H14ClF4N7/c16-10-6-21-5-9(24-10)11-25-12(22-7-1-14(17,18)2-7)27-13(26-11)23-8-3-15(19,20)4-8/h5-8H,1-4H2,(H2,22,23,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	6.5	25
Agios Pharmaceuticals, Inc. US Patent					Assay Description In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...				US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279991 (US10028961, Compound 144 | US10172864, Compound 14...) Show SMILES FC1(F)CC(C1)Nc1nc(NC2CC(F)(F)C2)nc(n1)-c1cncc(Cl)n1 Show InChI InChI=1S/C15H14ClF4N7/c16-10-6-21-5-9(24-10)11-25-12(22-7-1-14(17,18)2-7)27-13(26-11)23-8-3-15(19,20)4-8/h5-8H,1-4H2,(H2,22,23,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	7.5	25
Agios Pharmaceuticals, Inc. US Patent					Assay Description A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...				US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279991 (US10028961, Compound 144 | US10172864, Compound 14...) Show SMILES FC1(F)CC(C1)Nc1nc(NC2CC(F)(F)C2)nc(n1)-c1cncc(Cl)n1 Show InChI InChI=1S/C15H14ClF4N7/c16-10-6-21-5-9(24-10)11-25-12(22-7-1-14(17,18)2-7)27-13(26-11)23-8-3-15(19,20)4-8/h5-8H,1-4H2,(H2,22,23,25,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals, Inc. US Patent					Assay Description In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...				US Patent US10946023 (2021) BindingDB Entry DOI: 10.7270/Q2S46W3H
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279991 (US10028961, Compound 144 | US10172864, Compound 14...) Show SMILES FC1(F)CC(C1)Nc1nc(NC2CC(F)(F)C2)nc(n1)-c1cncc(Cl)n1 Show InChI InChI=1S/C15H14ClF4N7/c16-10-6-21-5-9(24-10)11-25-12(22-7-1-14(17,18)2-7)27-13(26-11)23-8-3-15(19,20)4-8/h5-8H,1-4H2,(H2,22,23,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals, Inc. US Patent					Assay Description A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...				US Patent US10172864 (2019) BindingDB Entry DOI: 10.7270/Q2ZK5JQ3
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279991 (US10028961, Compound 144 | US10172864, Compound 14...) Show SMILES FC1(F)CC(C1)Nc1nc(NC2CC(F)(F)C2)nc(n1)-c1cncc(Cl)n1 Show InChI InChI=1S/C15H14ClF4N7/c16-10-6-21-5-9(24-10)11-25-12(22-7-1-14(17,18)2-7)27-13(26-11)23-8-3-15(19,20)4-8/h5-8H,1-4H2,(H2,22,23,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals, Inc. US Patent					Assay Description A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...				US Patent US10946023 (2021) BindingDB Entry DOI: 10.7270/Q2S46W3H
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279991 (US10028961, Compound 144 | US10172864, Compound 14...) Show SMILES FC1(F)CC(C1)Nc1nc(NC2CC(F)(F)C2)nc(n1)-c1cncc(Cl)n1 Show InChI InChI=1S/C15H14ClF4N7/c16-10-6-21-5-9(24-10)11-25-12(22-7-1-14(17,18)2-7)27-13(26-11)23-8-3-15(19,20)4-8/h5-8H,1-4H2,(H2,22,23,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals, Inc. US Patent					Assay Description In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...				US Patent US10172864 (2019) BindingDB Entry DOI: 10.7270/Q2ZK5JQ3
					More data for this Ligand-Target Pair