Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]' and Ligand = 'BDBM363549'   

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))	BDBM363549 (US10640534, Compound 41 | US10689414, Compound 41 ...) Show SMILES COc1cccc(n1)N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r| Show InChI InChI=1S/C29H26ClF3N4O4/c1-41-24-11-5-10-23(35-24)37-22(12-13-25(37)38)28(40)36(19-7-4-6-17(31)14-19)26(20-8-2-3-9-21(20)30)27(39)34-18-15-29(32,33)16-18/h2-11,14,18,22,26H,12-13,15-16H2,1H3,(H,34,39)/t22-,26-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	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 US10689414 (2020) BindingDB Entry DOI: 10.7270/Q2HH6P3B
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM363549 (US10640534, Compound 41 | US10689414, Compound 41 ...) Show SMILES COc1cccc(n1)N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r| Show InChI InChI=1S/C29H26ClF3N4O4/c1-41-24-11-5-10-23(35-24)37-22(12-13-25(37)38)28(40)36(19-7-4-6-17(31)14-19)26(20-8-2-3-9-21(20)30)27(39)34-18-15-29(32,33)16-18/h2-11,14,18,22,26H,12-13,15-16H2,1H3,(H,34,39)/t22-,26-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	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 US11021515 (2021) BindingDB Entry DOI: 10.7270/Q24J0J8K
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM363549 (US10640534, Compound 41 | US10689414, Compound 41 ...) Show SMILES COc1cccc(n1)N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r| Show InChI InChI=1S/C29H26ClF3N4O4/c1-41-24-11-5-10-23(35-24)37-22(12-13-25(37)38)28(40)36(19-7-4-6-17(31)14-19)26(20-8-2-3-9-21(20)30)27(39)34-18-15-29(32,33)16-18/h2-11,14,18,22,26H,12-13,15-16H2,1H3,(H,34,39)/t22-,26-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<100	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 US10640534 (2020) BindingDB Entry DOI: 10.7270/Q24Q7Z1S
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM363549 (US10640534, Compound 41 | US10689414, Compound 41 ...) Show SMILES COc1cccc(n1)N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r| Show InChI InChI=1S/C29H26ClF3N4O4/c1-41-24-11-5-10-23(35-24)37-22(12-13-25(37)38)28(40)36(19-7-4-6-17(31)14-19)26(20-8-2-3-9-21(20)30)27(39)34-18-15-29(32,33)16-18/h2-11,14,18,22,26H,12-13,15-16H2,1H3,(H,34,39)/t22-,26-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q26T0RMX
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM363549 (US10640534, Compound 41 | US10689414, Compound 41 ...) Show SMILES COc1cccc(n1)N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r| Show InChI InChI=1S/C29H26ClF3N4O4/c1-41-24-11-5-10-23(35-24)37-22(12-13-25(37)38)28(40)36(19-7-4-6-17(31)14-19)26(20-8-2-3-9-21(20)30)27(39)34-18-15-29(32,33)16-18/h2-11,14,18,22,26H,12-13,15-16H2,1H3,(H,34,39)/t22-,26-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	300	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 US10717764 (2020) BindingDB Entry DOI: 10.7270/Q2J38WNX
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM363549 (US10640534, Compound 41 | US10689414, Compound 41 ...) Show SMILES COc1cccc(n1)N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r| Show InChI InChI=1S/C29H26ClF3N4O4/c1-41-24-11-5-10-23(35-24)37-22(12-13-25(37)38)28(40)36(19-7-4-6-17(31)14-19)26(20-8-2-3-9-21(20)30)27(39)34-18-15-29(32,33)16-18/h2-11,14,18,22,26H,12-13,15-16H2,1H3,(H,34,39)/t22-,26-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.75E+3	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 US9850277 (2017) BindingDB Entry DOI: 10.7270/Q24170CS
					More data for this Ligand-Target Pair