Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]' and Ligand = 'BDBM363551'   

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))	BDBM363551 (US10640534, Compound 43 | US10689414, Compound 43 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cscn1 |r| Show InChI InChI=1S/C26H22ClF3N4O3S/c27-19-7-2-1-6-18(19)23(24(36)32-16-11-26(29,30)12-16)33(17-5-3-4-15(28)10-17)25(37)20-8-9-22(35)34(20)21-13-38-14-31-21/h1-7,10,13-14,16,20,23H,8-9,11-12H2,(H,32,36)/t20-,23-/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))	BDBM363551 (US10640534, Compound 43 | US10689414, Compound 43 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cscn1 |r| Show InChI InChI=1S/C26H22ClF3N4O3S/c27-19-7-2-1-6-18(19)23(24(36)32-16-11-26(29,30)12-16)33(17-5-3-4-15(28)10-17)25(37)20-8-9-22(35)34(20)21-13-38-14-31-21/h1-7,10,13-14,16,20,23H,8-9,11-12H2,(H,32,36)/t20-,23-/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))	BDBM363551 (US10640534, Compound 43 | US10689414, Compound 43 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cscn1 |r| Show InChI InChI=1S/C26H22ClF3N4O3S/c27-19-7-2-1-6-18(19)23(24(36)32-16-11-26(29,30)12-16)33(17-5-3-4-15(28)10-17)25(37)20-8-9-22(35)34(20)21-13-38-14-31-21/h1-7,10,13-14,16,20,23H,8-9,11-12H2,(H,32,36)/t20-,23-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<100	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))	BDBM363551 (US10640534, Compound 43 | US10689414, Compound 43 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cscn1 |r| Show InChI InChI=1S/C26H22ClF3N4O3S/c27-19-7-2-1-6-18(19)23(24(36)32-16-11-26(29,30)12-16)33(17-5-3-4-15(28)10-17)25(37)20-8-9-22(35)34(20)21-13-38-14-31-21/h1-7,10,13-14,16,20,23H,8-9,11-12H2,(H,32,36)/t20-,23-/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 US10717764 (2020) BindingDB Entry DOI: 10.7270/Q2J38WNX
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM363551 (US10640534, Compound 43 | US10689414, Compound 43 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cscn1 |r| Show InChI InChI=1S/C26H22ClF3N4O3S/c27-19-7-2-1-6-18(19)23(24(36)32-16-11-26(29,30)12-16)33(17-5-3-4-15(28)10-17)25(37)20-8-9-22(35)34(20)21-13-38-14-31-21/h1-7,10,13-14,16,20,23H,8-9,11-12H2,(H,32,36)/t20-,23-/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))	BDBM363551 (US10640534, Compound 43 | US10689414, Compound 43 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cscn1 |r| Show InChI InChI=1S/C26H22ClF3N4O3S/c27-19-7-2-1-6-18(19)23(24(36)32-16-11-26(29,30)12-16)33(17-5-3-4-15(28)10-17)25(37)20-8-9-22(35)34(20)21-13-38-14-31-21/h1-7,10,13-14,16,20,23H,8-9,11-12H2,(H,32,36)/t20-,23-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<500	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