Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]' and Ligand = 'BDBM363657'   

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))	BDBM363657 (US10640534, Compound 144 | US10689414, Compound 14...) Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCOC(=O)N1c1nccc(n1)C#N |r| Show InChI InChI=1S/C30H25ClF4N6O4/c31-23-4-2-1-3-22(23)25(26(42)38-19-5-9-30(34,35)10-6-19)40(21-14-17(32)13-18(33)15-21)27(43)24-8-12-45-29(44)41(24)28-37-11-7-20(16-36)39-28/h1-4,7,11,13-15,19,24-25H,5-6,8-10,12H2,(H,38,42)/t24-,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 US10717764 (2020) BindingDB Entry DOI: 10.7270/Q2J38WNX
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM363657 (US10640534, Compound 144 | US10689414, Compound 14...) Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCOC(=O)N1c1nccc(n1)C#N |r| Show InChI InChI=1S/C30H25ClF4N6O4/c31-23-4-2-1-3-22(23)25(26(42)38-19-5-9-30(34,35)10-6-19)40(21-14-17(32)13-18(33)15-21)27(43)24-8-12-45-29(44)41(24)28-37-11-7-20(16-36)39-28/h1-4,7,11,13-15,19,24-25H,5-6,8-10,12H2,(H,38,42)/t24-,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))	BDBM363657 (US10640534, Compound 144 | US10689414, Compound 14...) Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCOC(=O)N1c1nccc(n1)C#N |r| Show InChI InChI=1S/C30H25ClF4N6O4/c31-23-4-2-1-3-22(23)25(26(42)38-19-5-9-30(34,35)10-6-19)40(21-14-17(32)13-18(33)15-21)27(43)24-8-12-45-29(44)41(24)28-37-11-7-20(16-36)39-28/h1-4,7,11,13-15,19,24-25H,5-6,8-10,12H2,(H,38,42)/t24-,25-/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))	BDBM363657 (US10640534, Compound 144 | US10689414, Compound 14...) Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCOC(=O)N1c1nccc(n1)C#N |r| Show InChI InChI=1S/C30H25ClF4N6O4/c31-23-4-2-1-3-22(23)25(26(42)38-19-5-9-30(34,35)10-6-19)40(21-14-17(32)13-18(33)15-21)27(43)24-8-12-45-29(44)41(24)28-37-11-7-20(16-36)39-28/h1-4,7,11,13-15,19,24-25H,5-6,8-10,12H2,(H,38,42)/t24-,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))	BDBM363657 (US10640534, Compound 144 | US10689414, Compound 14...) Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCOC(=O)N1c1nccc(n1)C#N |r| Show InChI InChI=1S/C30H25ClF4N6O4/c31-23-4-2-1-3-22(23)25(26(42)38-19-5-9-30(34,35)10-6-19)40(21-14-17(32)13-18(33)15-21)27(43)24-8-12-45-29(44)41(24)28-37-11-7-20(16-36)39-28/h1-4,7,11,13-15,19,24-25H,5-6,8-10,12H2,(H,38,42)/t24-,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))	BDBM363657 (US10640534, Compound 144 | US10689414, Compound 14...) Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCOC(=O)N1c1nccc(n1)C#N |r| Show InChI InChI=1S/C30H25ClF4N6O4/c31-23-4-2-1-3-22(23)25(26(42)38-19-5-9-30(34,35)10-6-19)40(21-14-17(32)13-18(33)15-21)27(43)24-8-12-45-29(44)41(24)28-37-11-7-20(16-36)39-28/h1-4,7,11,13-15,19,24-25H,5-6,8-10,12H2,(H,38,42)/t24-,25-/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