Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]' and Ligand = 'BDBM363606'   

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))	BDBM363606 (US10640534, Compound 95 | US10689414, Compound 95 ...) Show SMILES CS(=O)(=O)c1cccc(c1)N(C(C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C32H30ClF2N5O5S/c1-46(44,45)23-6-4-5-22(18-23)39(31(43)26-9-10-28(41)40(26)27-17-20(19-36)13-16-37-27)29(24-7-2-3-8-25(24)33)30(42)38-21-11-14-32(34,35)15-12-21/h2-8,13,16-18,21,26,29H,9-12,14-15H2,1H3,(H,38,42)/t26-,29?/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))	BDBM363606 (US10640534, Compound 95 | US10689414, Compound 95 ...) Show SMILES CS(=O)(=O)c1cccc(c1)N(C(C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C32H30ClF2N5O5S/c1-46(44,45)23-6-4-5-22(18-23)39(31(43)26-9-10-28(41)40(26)27-17-20(19-36)13-16-37-27)29(24-7-2-3-8-25(24)33)30(42)38-21-11-14-32(34,35)15-12-21/h2-8,13,16-18,21,26,29H,9-12,14-15H2,1H3,(H,38,42)/t26-,29?/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))	BDBM363606 (US10640534, Compound 95 | US10689414, Compound 95 ...) Show SMILES CS(=O)(=O)c1cccc(c1)N(C(C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C32H30ClF2N5O5S/c1-46(44,45)23-6-4-5-22(18-23)39(31(43)26-9-10-28(41)40(26)27-17-20(19-36)13-16-37-27)29(24-7-2-3-8-25(24)33)30(42)38-21-11-14-32(34,35)15-12-21/h2-8,13,16-18,21,26,29H,9-12,14-15H2,1H3,(H,38,42)/t26-,29?/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))	BDBM363606 (US10640534, Compound 95 | US10689414, Compound 95 ...) Show SMILES CS(=O)(=O)c1cccc(c1)N(C(C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C32H30ClF2N5O5S/c1-46(44,45)23-6-4-5-22(18-23)39(31(43)26-9-10-28(41)40(26)27-17-20(19-36)13-16-37-27)29(24-7-2-3-8-25(24)33)30(42)38-21-11-14-32(34,35)15-12-21/h2-8,13,16-18,21,26,29H,9-12,14-15H2,1H3,(H,38,42)/t26-,29?/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))	BDBM363606 (US10640534, Compound 95 | US10689414, Compound 95 ...) Show SMILES CS(=O)(=O)c1cccc(c1)N(C(C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C32H30ClF2N5O5S/c1-46(44,45)23-6-4-5-22(18-23)39(31(43)26-9-10-28(41)40(26)27-17-20(19-36)13-16-37-27)29(24-7-2-3-8-25(24)33)30(42)38-21-11-14-32(34,35)15-12-21/h2-8,13,16-18,21,26,29H,9-12,14-15H2,1H3,(H,38,42)/t26-,29?/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))	BDBM363606 (US10640534, Compound 95 | US10689414, Compound 95 ...) Show SMILES CS(=O)(=O)c1cccc(c1)N(C(C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C32H30ClF2N5O5S/c1-46(44,45)23-6-4-5-22(18-23)39(31(43)26-9-10-28(41)40(26)27-17-20(19-36)13-16-37-27)29(24-7-2-3-8-25(24)33)30(42)38-21-11-14-32(34,35)15-12-21/h2-8,13,16-18,21,26,29H,9-12,14-15H2,1H3,(H,38,42)/t26-,29?/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