Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]' and Ligand = 'BDBM279875'   

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))	BDBM279875 (US10028961, Compound 22 | US10172864, Compound 22 ...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)c2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C22H23F3N6/c1-13(15-7-4-3-5-8-15)26-20-29-19(17-9-6-10-18(28-17)22(23,24)25)30-21(31-20)27-14(2)16-11-12-16/h3-10,13-14,16H,11-12H2,1-2H3,(H2,26,27,29,30,31)/t13-,14-/m1/s1	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))	BDBM279875 (US10028961, Compound 22 | US10172864, Compound 22 ...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)c2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C22H23F3N6/c1-13(15-7-4-3-5-8-15)26-20-29-19(17-9-6-10-18(28-17)22(23,24)25)30-21(31-20)27-14(2)16-11-12-16/h3-10,13-14,16H,11-12H2,1-2H3,(H2,26,27,29,30,31)/t13-,14-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	75	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))	BDBM279875 (US10028961, Compound 22 | US10172864, Compound 22 ...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)c2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C22H23F3N6/c1-13(15-7-4-3-5-8-15)26-20-29-19(17-9-6-10-18(28-17)22(23,24)25)30-21(31-20)27-14(2)16-11-12-16/h3-10,13-14,16H,11-12H2,1-2H3,(H2,26,27,29,30,31)/t13-,14-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	75	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))	BDBM279875 (US10028961, Compound 22 | US10172864, Compound 22 ...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)c2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C22H23F3N6/c1-13(15-7-4-3-5-8-15)26-20-29-19(17-9-6-10-18(28-17)22(23,24)25)30-21(31-20)27-14(2)16-11-12-16/h3-10,13-14,16H,11-12H2,1-2H3,(H2,26,27,29,30,31)/t13-,14-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	75	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))	BDBM279875 (US10028961, Compound 22 | US10172864, Compound 22 ...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)c2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C22H23F3N6/c1-13(15-7-4-3-5-8-15)26-20-29-19(17-9-6-10-18(28-17)22(23,24)25)30-21(31-20)27-14(2)16-11-12-16/h3-10,13-14,16H,11-12H2,1-2H3,(H2,26,27,29,30,31)/t13-,14-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	75	n/a	n/a	n/a	n/a	7.5	25
Agios Pharmaceuticals, Inc. US Patent					Assay Description The following describes the experimental procedures that can be used to obtain data on columns 3 and 6 of Table 4.A test compound is prepared as 10 m...				US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM
					More data for this Ligand-Target Pair