Compile Data Set for Download or QSAR

Found 2588 hits with Last Name = 'lemieux' and Initial = 'rm'   

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 (Homo sapiens (Human))	BDBM50465394 (CHEMBL4278793) Show SMILES O[C@H]1C[C@@H](CC(=O)N([C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c2cc(F)cc(F)c2)N(C1=O)c1cc(ccn1)C#N |r| Show InChI InChI=1S/C30H24ClF4N5O4/c31-23-4-2-1-3-22(23)27(28(43)38-19-13-30(34,35)14-19)40(20-9-17(32)8-18(33)10-20)26(42)12-21-11-24(41)29(44)39(21)25-7-16(15-36)5-6-37-25/h1-10,19,21,24,27,41H,11-14H2,(H,38,43)/t21-,24-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465396 (CHEMBL4289465) Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C30H24ClF4N5O3/c31-24-4-2-1-3-23(24)28(29(43)38-20-14-30(34,35)15-20)40(22-11-18(32)10-19(33)12-22)27(42)13-21-5-6-26(41)39(21)25-9-17(16-36)7-8-37-25/h1-4,7-12,20-21,28H,5-6,13-15H2,(H,38,43)/t21-,28-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465384 (CHEMBL4282663) Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant in human Neurospheres assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465386 (CHEMBL4289061) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C30H25ClF3N5O3/c31-24-7-2-1-6-23(24)28(29(42)37-20-15-30(33,34)16-20)39(21-5-3-4-19(32)13-21)27(41)14-22-8-9-26(40)38(22)25-12-18(17-35)10-11-36-25/h1-7,10-13,20,22,28H,8-9,14-16H2,(H,37,42)/t22-,28-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465384 (CHEMBL4282663) Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of wild type IDH1/IDH1 R132H mutant heterodimer (unknown origin) after 16 hrs in presence of NADPH by diaphorase/resazurin coupled fluores...				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465396 (CHEMBL4289465) Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C30H24ClF4N5O3/c31-24-4-2-1-3-23(24)28(29(43)38-20-14-30(34,35)15-20)40(22-11-18(32)10-19(33)12-22)27(42)13-21-5-6-26(41)39(21)25-9-17(16-36)7-8-37-25/h1-4,7-12,20-21,28H,5-6,13-15H2,(H,38,43)/t21-,28-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465388 (CHEMBL4292864) Show SMILES O[C@H]1C[C@@H](CC(=O)N([C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c2cc(F)cc(F)c2)N(C1=O)c1nccc(n1)C#N |r| Show InChI InChI=1S/C29H23ClF4N6O4/c30-22-4-2-1-3-21(22)25(26(43)37-18-12-29(33,34)13-18)39(19-8-15(31)7-16(32)9-19)24(42)11-20-10-23(41)27(44)40(20)28-36-6-5-17(14-35)38-28/h1-9,18,20,23,25,41H,10-13H2,(H,37,43)/t20-,23-,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465384 (CHEMBL4282663) Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465384 (CHEMBL4282663) Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132G mutant (unknown origin)				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465386 (CHEMBL4289061) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C30H25ClF3N5O3/c31-24-7-2-1-6-23(24)28(29(42)37-20-15-30(33,34)16-20)39(21-5-3-4-19(32)13-21)27(41)14-22-8-9-26(40)38(22)25-12-18(17-35)10-11-36-25/h1-7,10-13,20,22,28H,8-9,14-16H2,(H,37,42)/t22-,28-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465394 (CHEMBL4278793) Show SMILES O[C@H]1C[C@@H](CC(=O)N([C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c2cc(F)cc(F)c2)N(C1=O)c1cc(ccn1)C#N |r| Show InChI InChI=1S/C30H24ClF4N5O4/c31-23-4-2-1-3-22(23)27(28(43)38-19-13-30(34,35)14-19)40(20-9-17(32)8-18(33)10-20)26(42)12-21-11-24(41)29(44)39(21)25-7-16(15-36)5-6-37-25/h1-10,19,21,24,27,41H,11-14H2,(H,38,43)/t21-,24-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465389 (CHEMBL4282267) Show SMILES NS(=O)(=O)c1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C30H26ClF3N6O5S/c31-24-4-2-1-3-23(24)28(29(43)38-19-14-30(33,34)15-19)40(21-10-18(32)11-22(12-21)46(36,44)45)27(42)13-20-5-6-26(41)39(20)25-9-17(16-35)7-8-37-25/h1-4,7-12,19-20,28H,5-6,13-15H2,(H,38,43)(H2,36,44,45)/t20-,28-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465384 (CHEMBL4282663) Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of wild type IDH1/IDH1 R132H mutant heterodimer (unknown origin) after 60 mins in presence of NADPH by diaphorase/resazurin coupled fluore...				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465384 (CHEMBL4282663) Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132S mutant in human HCCC-9810 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465384 (CHEMBL4282663) Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465384 (CHEMBL4282663) Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132S mutant (unknown origin)				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465389 (CHEMBL4282267) Show SMILES NS(=O)(=O)c1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C30H26ClF3N6O5S/c31-24-4-2-1-3-23(24)28(29(43)38-19-14-30(33,34)15-19)40(21-10-18(32)11-22(12-21)46(36,44)45)27(42)13-20-5-6-26(41)39(20)25-9-17(16-35)7-8-37-25/h1-4,7-12,19-20,28H,5-6,13-15H2,(H,38,43)(H2,36,44,45)/t20-,28-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465384 (CHEMBL4282663) Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132L mutant (unknown origin)				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465384 (CHEMBL4282663) Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465384 (CHEMBL4282663) Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132C mutant in human COR-L105 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465384 (CHEMBL4282663) Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) expressed in human U87MG cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS an...				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465384 (CHEMBL4282663) Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of wild type IDH1 (unknown origin) using DL-isocitrate as substrate after 16 hrs in presence of NADPH by diaphorase/resazurin coupled fluo...				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465391 (CHEMBL4277931) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCCN1c1ncccn1 |r| Show InChI InChI=1S/C28H27ClF3N5O2/c29-23-10-2-1-9-22(23)25(26(39)35-19-16-28(31,32)17-19)37(21-7-3-6-18(30)14-21)24(38)15-20-8-4-13-36(20)27-33-11-5-12-34-27/h1-3,5-7,9-12,14,19-20,25H,4,8,13,15-17H2,(H,35,39)/t20-,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465393 (CHEMBL4281172) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(F)ccn1 |r| Show InChI InChI=1S/C29H25ClF4N4O3/c30-23-7-2-1-6-22(23)27(28(41)36-19-15-29(33,34)16-19)38(20-5-3-4-17(31)12-20)26(40)14-21-8-9-25(39)37(21)24-13-18(32)10-11-35-24/h1-7,10-13,19,21,27H,8-9,14-16H2,(H,36,41)/t21-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465395 (CHEMBL4285854) Show SMILES COC(=O)N1CCC[C@H]1CC(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r| Show InChI InChI=1S/C26H27ClF3N3O4/c1-37-25(36)32-11-5-8-18(32)13-22(34)33(19-7-4-6-16(28)12-19)23(20-9-2-3-10-21(20)27)24(35)31-17-14-26(29,30)15-17/h2-4,6-7,9-10,12,17-18,23H,5,8,11,13-15H2,1H3,(H,31,35)/t18-,23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465392 (CHEMBL4285677) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C28H25ClF3N5O3/c29-22-8-2-1-7-21(22)25(26(40)35-18-15-28(31,32)16-18)36(19-6-3-5-17(30)13-19)24(39)14-20-9-10-23(38)37(20)27-33-11-4-12-34-27/h1-8,11-13,18,20,25H,9-10,14-16H2,(H,35,40)/t20-,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465385 (CHEMBL4282455) Show SMILES COC(=O)NCC(=O)N([C@H](C(=O)NC1CCCCC1)c1ccccc1C)c1cccc(F)c1 |r| Show InChI InChI=1S/C25H30FN3O4/c1-17-9-6-7-14-21(17)23(24(31)28-19-11-4-3-5-12-19)29(20-13-8-10-18(26)15-20)22(30)16-27-25(32)33-2/h6-10,13-15,19,23H,3-5,11-12,16H2,1-2H3,(H,27,32)(H,28,31)/t23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465391 (CHEMBL4277931) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCCN1c1ncccn1 |r| Show InChI InChI=1S/C28H27ClF3N5O2/c29-23-10-2-1-9-22(23)25(26(39)35-19-16-28(31,32)17-19)37(21-7-3-6-18(30)14-21)24(38)15-20-8-4-13-36(20)27-33-11-5-12-34-27/h1-3,5-7,9-12,14,19-20,25H,4,8,13,15-17H2,(H,35,39)/t20-,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465393 (CHEMBL4281172) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(F)ccn1 |r| Show InChI InChI=1S/C29H25ClF4N4O3/c30-23-7-2-1-6-22(23)27(28(41)36-19-15-29(33,34)16-19)38(20-5-3-4-17(31)12-20)26(40)14-21-8-9-25(39)37(21)24-13-18(32)10-11-35-24/h1-7,10-13,19,21,27H,8-9,14-16H2,(H,36,41)/t21-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	66	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465387 (CHEMBL4289678) Show SMILES Cc1nccn1CC(=O)N([C@H](C(=O)NC1CCCCC1)c1ccccc1C)c1cccc(F)c1 |r| Show InChI InChI=1S/C27H31FN4O2/c1-19-9-6-7-14-24(19)26(27(34)30-22-11-4-3-5-12-22)32(23-13-8-10-21(28)17-23)25(33)18-31-16-15-29-20(31)2/h6-10,13-17,22,26H,3-5,11-12,18H2,1-2H3,(H,30,34)/t26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465384 (CHEMBL4282663) Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of wild type IDH1 (unknown origin) using DL-isocitrate as substrate after 60 mins in presence of NADPH by diaphorase/resazurin coupled flu...				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50465392 (CHEMBL4285677) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C28H25ClF3N5O3/c29-22-8-2-1-7-21(22)25(26(40)35-18-15-28(31,32)16-18)36(19-6-3-5-17(30)13-19)24(39)14-20-9-10-23(38)37(20)27-33-11-4-12-34-27/h1-8,11-13,18,20,25H,9-10,14-16H2,(H,35,40)/t20-,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis				ACS Med Chem Lett 9: 300-305 (2018) Article DOI: 10.1021/acsmedchemlett.7b00421 BindingDB Entry DOI: 10.7270/Q2NC63WG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM363612 (US10640534, Compound 101 | US10689414, Compound 10...) Show SMILES CN1C[C@H](N(C(=O)C1)c1cc(ccn1)C#N)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C30H25ClF4N6O3/c1-39-15-24(41(26(42)16-39)25-8-17(14-36)6-7-37-25)29(44)40(21-10-18(32)9-19(33)11-21)27(22-4-2-3-5-23(22)31)28(43)38-20-12-30(34,35)13-20/h2-11,20,24,27H,12-13,15-16H2,1H3,(H,38,43)/t24-,27-/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))	BDBM363613 (US10640534, Compound 102 | US10689414, Compound 10...) Show SMILES CS(=O)(=O)c1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1nccc(n1)C#N |r| Show InChI InChI=1S/C29H25ClF2N6O5S/c1-44(42,43)20-6-4-5-19(13-20)37(27(41)23-9-10-24(39)38(23)28-34-12-11-17(16-33)36-28)25(21-7-2-3-8-22(21)30)26(40)35-18-14-29(31,32)15-18/h2-8,11-13,18,23,25H,9-10,14-15H2,1H3,(H,35,40)/t23-,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 [R132C] (Homo sapiens (Human))	BDBM363613 (US10640534, Compound 102 | US10689414, Compound 10...) Show SMILES CS(=O)(=O)c1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1nccc(n1)C#N |r| Show InChI InChI=1S/C29H25ClF2N6O5S/c1-44(42,43)20-6-4-5-19(13-20)37(27(41)23-9-10-24(39)38(23)28-34-12-11-17(16-33)36-28)25(21-7-2-3-8-22(21)30)26(40)35-18-14-29(31,32)15-18/h2-8,11-13,18,23,25H,9-10,14-15H2,1H3,(H,35,40)/t23-,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))	BDBM363614 (US10640534, Compound 103 | US10689414, Compound 10...) Show SMILES CS(=O)(=O)c1cccc(c1)N([C@H](C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1nccc(n1)C#N |r| Show InChI InChI=1S/C31H29ClF2N6O5S/c1-46(44,45)22-6-4-5-21(17-22)39(29(43)25-9-10-26(41)40(25)30-36-16-13-20(18-35)38-30)27(23-7-2-3-8-24(23)32)28(42)37-19-11-14-31(33,34)15-12-19/h2-8,13,16-17,19,25,27H,9-12,14-15H2,1H3,(H,37,42)/t25-,27-/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))	BDBM363614 (US10640534, Compound 103 | US10689414, Compound 10...) Show SMILES CS(=O)(=O)c1cccc(c1)N([C@H](C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1nccc(n1)C#N |r| Show InChI InChI=1S/C31H29ClF2N6O5S/c1-46(44,45)22-6-4-5-21(17-22)39(29(43)25-9-10-26(41)40(25)30-36-16-13-20(18-35)38-30)27(23-7-2-3-8-24(23)32)28(42)37-19-11-14-31(33,34)15-12-19/h2-8,13,16-17,19,25,27H,9-12,14-15H2,1H3,(H,37,42)/t25-,27-/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))	BDBM363615 (US10640534, Compound 104 | US10689414, Compound 10...) Show SMILES CCOC(=O)CN1C[C@H](N(C(=O)C1)c1cc(ccn1)C#N)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C33H29ClF4N6O5/c1-2-49-29(46)18-42-16-26(44(28(45)17-42)27-9-19(15-39)7-8-40-27)32(48)43(23-11-20(35)10-21(36)12-23)30(24-5-3-4-6-25(24)34)31(47)41-22-13-33(37,38)14-22/h3-12,22,26,30H,2,13-14,16-18H2,1H3,(H,41,47)/t26-,30-/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))	BDBM363615 (US10640534, Compound 104 | US10689414, Compound 10...) Show SMILES CCOC(=O)CN1C[C@H](N(C(=O)C1)c1cc(ccn1)C#N)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C33H29ClF4N6O5/c1-2-49-29(46)18-42-16-26(44(28(45)17-42)27-9-19(15-39)7-8-40-27)32(48)43(23-11-20(35)10-21(36)12-23)30(24-5-3-4-6-25(24)34)31(47)41-22-13-33(37,38)14-22/h3-12,22,26,30H,2,13-14,16-18H2,1H3,(H,41,47)/t26-,30-/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))	BDBM441912 (US10640534, Compound 105 | US10689414, Compound 11...) Show SMILES CS(=O)(=O)c1cc(F)cc(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/C32H29ClF3N5O5S/c1-47(45,46)23-16-20(34)15-22(17-23)40(31(44)26-6-7-28(42)41(26)27-14-19(18-37)10-13-38-27)29(24-4-2-3-5-25(24)33)30(43)39-21-8-11-32(35,36)12-9-21/h2-5,10,13-17,21,26,29H,6-9,11-12H2,1H3,(H,39,43)/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 [R132C] (Homo sapiens (Human))	BDBM441912 (US10640534, Compound 105 | US10689414, Compound 11...) Show SMILES CS(=O)(=O)c1cc(F)cc(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/C32H29ClF3N5O5S/c1-47(45,46)23-16-20(34)15-22(17-23)40(31(44)26-6-7-28(42)41(26)27-14-19(18-37)10-13-38-27)29(24-4-2-3-5-25(24)33)30(43)39-21-8-11-32(35,36)12-9-21/h2-5,10,13-17,21,26,29H,6-9,11-12H2,1H3,(H,39,43)/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))	BDBM363617 (US10640534, Compound 106 | US10689414, Compound 10...) Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CN(CC(=O)N1c1cc(ccn1)C#N)C1CC1 |r| Show InChI InChI=1S/C32H27ClF4N6O3/c33-25-4-2-1-3-24(25)29(30(45)40-21-13-32(36,37)14-21)42(23-11-19(34)10-20(35)12-23)31(46)26-16-41(22-5-6-22)17-28(44)43(26)27-9-18(15-38)7-8-39-27/h1-4,7-12,21-22,26,29H,5-6,13-14,16-17H2,(H,40,45)/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))	BDBM363618 (US10640534, Compound 107 | US10689414, Compound 10...) Show SMILES OCCN1C[C@H](N(C(=O)C1)c1cc(ccn1)C#N)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C31H27ClF4N6O4/c32-24-4-2-1-3-23(24)28(29(45)39-21-13-31(35,36)14-21)41(22-11-19(33)10-20(34)12-22)30(46)25-16-40(7-8-43)17-27(44)42(25)26-9-18(15-37)5-6-38-26/h1-6,9-12,21,25,28,43H,7-8,13-14,16-17H2,(H,39,45)/t25-,28-/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))	BDBM363618 (US10640534, Compound 107 | US10689414, Compound 10...) Show SMILES OCCN1C[C@H](N(C(=O)C1)c1cc(ccn1)C#N)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cc(F)cc(F)c1 |r| Show InChI InChI=1S/C31H27ClF4N6O4/c32-24-4-2-1-3-23(24)28(29(45)39-21-13-31(35,36)14-21)41(22-11-19(33)10-20(34)12-22)30(46)25-16-40(7-8-43)17-27(44)42(25)26-9-18(15-37)5-6-38-26/h1-6,9-12,21,25,28,43H,7-8,13-14,16-17H2,(H,39,45)/t25-,28-/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))	BDBM363619 (US10640534, Compound 108 | US10689414, Compound 10...) Show SMILES CS(=O)(=O)c1cc(F)cc(c1)N(C(C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1nccc(n1)C#N |r| Show InChI InChI=1S/C31H28ClF3N6O5S/c1-47(45,46)22-15-18(33)14-21(16-22)40(29(44)25-6-7-26(42)41(25)30-37-13-10-20(17-36)39-30)27(23-4-2-3-5-24(23)32)28(43)38-19-8-11-31(34,35)12-9-19/h2-5,10,13-16,19,25,27H,6-9,11-12H2,1H3,(H,38,43)/t25-,27?/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))	BDBM363619 (US10640534, Compound 108 | US10689414, Compound 10...) Show SMILES CS(=O)(=O)c1cc(F)cc(c1)N(C(C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1nccc(n1)C#N |r| Show InChI InChI=1S/C31H28ClF3N6O5S/c1-47(45,46)22-15-18(33)14-21(16-22)40(29(44)25-6-7-26(42)41(25)30-37-13-10-20(17-36)39-30)27(23-4-2-3-5-24(23)32)28(43)38-19-8-11-31(34,35)12-9-19/h2-5,10,13-16,19,25,27H,6-9,11-12H2,1H3,(H,38,43)/t25-,27?/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))	BDBM363620 (US10640534, Compound 109 | US10717764, Compound 10...) Show SMILES CS(=O)(=O)c1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1nccc(n1)C#N |r| Show InChI InChI=1S/C29H24ClF3N6O5S/c1-45(43,44)20-11-16(31)10-19(12-20)38(27(42)23-6-7-24(40)39(23)28-35-9-8-17(15-34)37-28)25(21-4-2-3-5-22(21)30)26(41)36-18-13-29(32,33)14-18/h2-5,8-12,18,23,25H,6-7,13-14H2,1H3,(H,36,41)/t23-,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))	BDBM441917 (US10640534, Compound 110) Show SMILES CS(=O)(=O)c1cc(F)cc(c1)N(C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1nccc(n1)C#N |r| Show InChI InChI=1S/C29H24ClF3N6O5S/c1-45(43,44)20-11-16(31)10-19(12-20)38(27(42)23-6-7-24(40)39(23)28-35-9-8-17(15-34)37-28)25(21-4-2-3-5-22(21)30)26(41)36-18-13-29(32,33)14-18/h2-5,8-12,18,23,25H,6-7,13-14H2,1H3,(H,36,41)/t23-,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 [R132C] (Homo sapiens (Human))	BDBM441917 (US10640534, Compound 110) Show SMILES CS(=O)(=O)c1cc(F)cc(c1)N(C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1nccc(n1)C#N |r| Show InChI InChI=1S/C29H24ClF3N6O5S/c1-45(43,44)20-11-16(31)10-19(12-20)38(27(42)23-6-7-24(40)39(23)28-35-9-8-17(15-34)37-28)25(21-4-2-3-5-22(21)30)26(41)36-18-13-29(32,33)14-18/h2-5,8-12,18,23,25H,6-7,13-14H2,1H3,(H,36,41)/t23-,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))	BDBM363622 (US10640534, Compound 111 | US10689414, Compound 11...) Show SMILES CCOC(=O)CN1C[C@H](N(C1=O)c1nccc(n1)C#N)C(=O)N(C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r| Show InChI InChI=1S/C31H27ClF3N7O5/c1-2-47-25(43)17-40-16-24(42(30(40)46)29-37-11-10-19(15-36)39-29)28(45)41(21-7-5-6-18(33)12-21)26(22-8-3-4-9-23(22)32)27(44)38-20-13-31(34,35)14-20/h3-12,20,24,26H,2,13-14,16-17H2,1H3,(H,38,44)/t24-,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

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