Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]' and Ligand = 'BDBM363703'   

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 [R132C] (Homo sapiens (Human))	BDBM363703 (US10640534, Compound 190 | US10689414, Compound 19...) Show SMILES C[S@](=O)c1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C30H25ClF3N5O4S/c1-44(43)21-12-18(32)11-20(13-21)38(29(42)24-6-7-26(40)39(24)25-10-17(16-35)8-9-36-25)27(22-4-2-3-5-23(22)31)28(41)37-19-14-30(33,34)15-19/h2-5,8-13,19,24,27H,6-7,14-15H2,1H3,(H,37,41)/t24-,27-,44-/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 [R132C] (Homo sapiens (Human))	BDBM363703 (US10640534, Compound 190 | US10689414, Compound 19...) Show SMILES C[S@](=O)c1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C30H25ClF3N5O4S/c1-44(43)21-12-18(32)11-20(13-21)38(29(42)24-6-7-26(40)39(24)25-10-17(16-35)8-9-36-25)27(22-4-2-3-5-23(22)31)28(41)37-19-14-30(33,34)15-19/h2-5,8-13,19,24,27H,6-7,14-15H2,1H3,(H,37,41)/t24-,27-,44-/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 [R132C] (Homo sapiens (Human))	BDBM363703 (US10640534, Compound 190 | US10689414, Compound 19...) Show SMILES C[S@](=O)c1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C30H25ClF3N5O4S/c1-44(43)21-12-18(32)11-20(13-21)38(29(42)24-6-7-26(40)39(24)25-10-17(16-35)8-9-36-25)27(22-4-2-3-5-23(22)31)28(41)37-19-14-30(33,34)15-19/h2-5,8-13,19,24,27H,6-7,14-15H2,1H3,(H,37,41)/t24-,27-,44-/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 [R132C] (Homo sapiens (Human))	BDBM363703 (US10640534, Compound 190 | US10689414, Compound 19...) Show SMILES C[S@](=O)c1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C30H25ClF3N5O4S/c1-44(43)21-12-18(32)11-20(13-21)38(29(42)24-6-7-26(40)39(24)25-10-17(16-35)8-9-36-25)27(22-4-2-3-5-23(22)31)28(41)37-19-14-30(33,34)15-19/h2-5,8-13,19,24,27H,6-7,14-15H2,1H3,(H,37,41)/t24-,27-,44-/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 [R132C] (Homo sapiens (Human))	BDBM363703 (US10640534, Compound 190 | US10689414, Compound 19...) Show SMILES C[S@](=O)c1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C30H25ClF3N5O4S/c1-44(43)21-12-18(32)11-20(13-21)38(29(42)24-6-7-26(40)39(24)25-10-17(16-35)8-9-36-25)27(22-4-2-3-5-23(22)31)28(41)37-19-14-30(33,34)15-19/h2-5,8-13,19,24,27H,6-7,14-15H2,1H3,(H,37,41)/t24-,27-,44-/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									US Patent US11021515 (2021) BindingDB Entry DOI: 10.7270/Q24J0J8K
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM363703 (US10640534, Compound 190 | US10689414, Compound 19...) Show SMILES C[S@](=O)c1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C30H25ClF3N5O4S/c1-44(43)21-12-18(32)11-20(13-21)38(29(42)24-6-7-26(40)39(24)25-10-17(16-35)8-9-36-25)27(22-4-2-3-5-23(22)31)28(41)37-19-14-30(33,34)15-19/h2-5,8-13,19,24,27H,6-7,14-15H2,1H3,(H,37,41)/t24-,27-,44-/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