Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]' and Ligand = 'BDBM363538'   

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))	BDBM363538 (US10640534, Compound 30 | US10689414, Compound 30 ...) Show SMILES Fc1cccc(c1)N(C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1COCC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C27H23ClF3N5O4/c28-20-8-2-1-7-19(20)23(24(38)34-17-12-27(30,31)13-17)35(18-6-3-5-16(29)11-18)25(39)21-14-40-15-22(37)36(21)26-32-9-4-10-33-26/h1-11,17,21,23H,12-15H2,(H,34,38)/t21-,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))	BDBM363538 (US10640534, Compound 30 | US10689414, Compound 30 ...) Show SMILES Fc1cccc(c1)N(C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1COCC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C27H23ClF3N5O4/c28-20-8-2-1-7-19(20)23(24(38)34-17-12-27(30,31)13-17)35(18-6-3-5-16(29)11-18)25(39)21-14-40-15-22(37)36(21)26-32-9-4-10-33-26/h1-11,17,21,23H,12-15H2,(H,34,38)/t21-,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))	BDBM363538 (US10640534, Compound 30 | US10689414, Compound 30 ...) Show SMILES Fc1cccc(c1)N(C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1COCC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C27H23ClF3N5O4/c28-20-8-2-1-7-19(20)23(24(38)34-17-12-27(30,31)13-17)35(18-6-3-5-16(29)11-18)25(39)21-14-40-15-22(37)36(21)26-32-9-4-10-33-26/h1-11,17,21,23H,12-15H2,(H,34,38)/t21-,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))	BDBM363538 (US10640534, Compound 30 | US10689414, Compound 30 ...) Show SMILES Fc1cccc(c1)N(C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1COCC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C27H23ClF3N5O4/c28-20-8-2-1-7-19(20)23(24(38)34-17-12-27(30,31)13-17)35(18-6-3-5-16(29)11-18)25(39)21-14-40-15-22(37)36(21)26-32-9-4-10-33-26/h1-11,17,21,23H,12-15H2,(H,34,38)/t21-,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))	BDBM363538 (US10640534, Compound 30 | US10689414, Compound 30 ...) Show SMILES Fc1cccc(c1)N(C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1COCC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C27H23ClF3N5O4/c28-20-8-2-1-7-19(20)23(24(38)34-17-12-27(30,31)13-17)35(18-6-3-5-16(29)11-18)25(39)21-14-40-15-22(37)36(21)26-32-9-4-10-33-26/h1-11,17,21,23H,12-15H2,(H,34,38)/t21-,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))	BDBM363538 (US10640534, Compound 30 | US10689414, Compound 30 ...) Show SMILES Fc1cccc(c1)N(C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1COCC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C27H23ClF3N5O4/c28-20-8-2-1-7-19(20)23(24(38)34-17-12-27(30,31)13-17)35(18-6-3-5-16(29)11-18)25(39)21-14-40-15-22(37)36(21)26-32-9-4-10-33-26/h1-11,17,21,23H,12-15H2,(H,34,38)/t21-,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