Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]' and Ligand = 'BDBM363539'   

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))	BDBM363539 (US10640534, Compound 31 | US10689414, Compound 31 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ccc(cn1)C(F)(F)F |r| Show InChI InChI=1S/C29H23ClF6N4O3/c30-21-7-2-1-6-20(21)25(26(42)38-18-13-28(32,33)14-18)39(19-5-3-4-17(31)12-19)27(43)22-9-11-24(41)40(22)23-10-8-16(15-37-23)29(34,35)36/h1-8,10,12,15,18,22,25H,9,11,13-14H2,(H,38,42)/t22-,25-/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))	BDBM363539 (US10640534, Compound 31 | US10689414, Compound 31 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ccc(cn1)C(F)(F)F |r| Show InChI InChI=1S/C29H23ClF6N4O3/c30-21-7-2-1-6-20(21)25(26(42)38-18-13-28(32,33)14-18)39(19-5-3-4-17(31)12-19)27(43)22-9-11-24(41)40(22)23-10-8-16(15-37-23)29(34,35)36/h1-8,10,12,15,18,22,25H,9,11,13-14H2,(H,38,42)/t22-,25-/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))	BDBM363539 (US10640534, Compound 31 | US10689414, Compound 31 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ccc(cn1)C(F)(F)F |r| Show InChI InChI=1S/C29H23ClF6N4O3/c30-21-7-2-1-6-20(21)25(26(42)38-18-13-28(32,33)14-18)39(19-5-3-4-17(31)12-19)27(43)22-9-11-24(41)40(22)23-10-8-16(15-37-23)29(34,35)36/h1-8,10,12,15,18,22,25H,9,11,13-14H2,(H,38,42)/t22-,25-/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))	BDBM363539 (US10640534, Compound 31 | US10689414, Compound 31 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ccc(cn1)C(F)(F)F |r| Show InChI InChI=1S/C29H23ClF6N4O3/c30-21-7-2-1-6-20(21)25(26(42)38-18-13-28(32,33)14-18)39(19-5-3-4-17(31)12-19)27(43)22-9-11-24(41)40(22)23-10-8-16(15-37-23)29(34,35)36/h1-8,10,12,15,18,22,25H,9,11,13-14H2,(H,38,42)/t22-,25-/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))	BDBM363539 (US10640534, Compound 31 | US10689414, Compound 31 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ccc(cn1)C(F)(F)F |r| Show InChI InChI=1S/C29H23ClF6N4O3/c30-21-7-2-1-6-20(21)25(26(42)38-18-13-28(32,33)14-18)39(19-5-3-4-17(31)12-19)27(43)22-9-11-24(41)40(22)23-10-8-16(15-37-23)29(34,35)36/h1-8,10,12,15,18,22,25H,9,11,13-14H2,(H,38,42)/t22-,25-/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))	BDBM363539 (US10640534, Compound 31 | US10689414, Compound 31 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ccc(cn1)C(F)(F)F |r| Show InChI InChI=1S/C29H23ClF6N4O3/c30-21-7-2-1-6-20(21)25(26(42)38-18-13-28(32,33)14-18)39(19-5-3-4-17(31)12-19)27(43)22-9-11-24(41)40(22)23-10-8-16(15-37-23)29(34,35)36/h1-8,10,12,15,18,22,25H,9,11,13-14H2,(H,38,42)/t22-,25-/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