Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]' and Ligand = 'BDBM363712'   

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))	BDBM363712 (US10640534, Compound 199 | US10689414, Compound 19...) Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1c(Cl)cccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H21Cl2F4N5O3/c30-20-2-1-3-21(31)25(20)26(27(42)38-18-12-29(34,35)13-18)39(19-10-16(32)9-17(33)11-19)28(43)22-4-5-24(41)40(22)23-8-15(14-36)6-7-37-23/h1-3,6-11,18,22,26H,4-5,12-13H2,(H,38,42)/t22-,26-/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))	BDBM363712 (US10640534, Compound 199 | US10689414, Compound 19...) Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1c(Cl)cccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H21Cl2F4N5O3/c30-20-2-1-3-21(31)25(20)26(27(42)38-18-12-29(34,35)13-18)39(19-10-16(32)9-17(33)11-19)28(43)22-4-5-24(41)40(22)23-8-15(14-36)6-7-37-23/h1-3,6-11,18,22,26H,4-5,12-13H2,(H,38,42)/t22-,26-/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))	BDBM363712 (US10640534, Compound 199 | US10689414, Compound 19...) Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1c(Cl)cccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H21Cl2F4N5O3/c30-20-2-1-3-21(31)25(20)26(27(42)38-18-12-29(34,35)13-18)39(19-10-16(32)9-17(33)11-19)28(43)22-4-5-24(41)40(22)23-8-15(14-36)6-7-37-23/h1-3,6-11,18,22,26H,4-5,12-13H2,(H,38,42)/t22-,26-/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))	BDBM363712 (US10640534, Compound 199 | US10689414, Compound 19...) Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1c(Cl)cccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H21Cl2F4N5O3/c30-20-2-1-3-21(31)25(20)26(27(42)38-18-12-29(34,35)13-18)39(19-10-16(32)9-17(33)11-19)28(43)22-4-5-24(41)40(22)23-8-15(14-36)6-7-37-23/h1-3,6-11,18,22,26H,4-5,12-13H2,(H,38,42)/t22-,26-/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))	BDBM363712 (US10640534, Compound 199 | US10689414, Compound 19...) Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1c(Cl)cccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H21Cl2F4N5O3/c30-20-2-1-3-21(31)25(20)26(27(42)38-18-12-29(34,35)13-18)39(19-10-16(32)9-17(33)11-19)28(43)22-4-5-24(41)40(22)23-8-15(14-36)6-7-37-23/h1-3,6-11,18,22,26H,4-5,12-13H2,(H,38,42)/t22-,26-/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))	BDBM363712 (US10640534, Compound 199 | US10689414, Compound 19...) Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1c(Cl)cccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H21Cl2F4N5O3/c30-20-2-1-3-21(31)25(20)26(27(42)38-18-12-29(34,35)13-18)39(19-10-16(32)9-17(33)11-19)28(43)22-4-5-24(41)40(22)23-8-15(14-36)6-7-37-23/h1-3,6-11,18,22,26H,4-5,12-13H2,(H,38,42)/t22-,26-/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