Compile Data Set for Download or QSAR

Found 404 hits Enz. Inhib. hit(s) with all data for entry = 9935   

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))	BDBM363504 (US10640534, Compound 1 | US10689414, Compound 1 | ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C27H23ClF3N5O3/c28-20-8-2-1-7-19(20)23(24(38)34-17-14-27(30,31)15-17)35(18-6-3-5-16(29)13-18)25(39)21-9-10-22(37)36(21)26-32-11-4-12-33-26/h1-8,11-13,17,21,23H,9-10,14-15H2,(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 [R132C] (Homo sapiens (Human))	BDBM363504 (US10640534, Compound 1 | US10689414, Compound 1 | ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C27H23ClF3N5O3/c28-20-8-2-1-7-19(20)23(24(38)34-17-14-27(30,31)15-17)35(18-6-3-5-16(29)13-18)25(39)21-9-10-22(37)36(21)26-32-11-4-12-33-26/h1-8,11-13,17,21,23H,9-10,14-15H2,(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									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))	BDBM363511 (US10640534, Compound 4 | US10689414, Compound 4 | ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)C1CCC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C29H27ClF3N5O3/c30-22-8-2-1-7-21(22)25(26(40)36-19-11-13-29(32,33)14-12-19)37(20-6-3-5-18(31)17-20)27(41)23-9-10-24(39)38(23)28-34-15-4-16-35-28/h1-8,15-17,19,23,25H,9-14H2,(H,36,40)/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 US11021515 (2021) BindingDB Entry DOI: 10.7270/Q24J0J8K
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM363511 (US10640534, Compound 4 | US10689414, Compound 4 | ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)C1CCC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C29H27ClF3N5O3/c30-22-8-2-1-7-21(22)25(26(40)36-19-11-13-29(32,33)14-12-19)37(20-6-3-5-18(31)17-20)27(41)23-9-10-24(39)38(23)28-34-15-4-16-35-28/h1-8,15-17,19,23,25H,9-14H2,(H,36,40)/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									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))	BDBM501369 (US11021515, Compound 5 | US11667673, Compound 5) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ccccn1 |r| Show InChI InChI=1S/C28H24ClF3N4O3/c29-21-9-2-1-8-20(21)25(26(38)34-18-15-28(31,32)16-18)35(19-7-5-6-17(30)14-19)27(39)22-11-12-24(37)36(22)23-10-3-4-13-33-23/h1-10,13-14,18,22,25H,11-12,15-16H2,(H,34,38)/t22-,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 [R132C] (Homo sapiens (Human))	BDBM501369 (US11021515, Compound 5 | US11667673, Compound 5) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ccccn1 |r| Show InChI InChI=1S/C28H24ClF3N4O3/c29-21-9-2-1-8-20(21)25(26(38)34-18-15-28(31,32)16-18)35(19-7-5-6-17(30)14-19)27(39)22-11-12-24(37)36(22)23-10-3-4-13-33-23/h1-10,13-14,18,22,25H,11-12,15-16H2,(H,34,38)/t22-,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									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))	BDBM363513 (US10640534, Compound 6 | US10689414, Compound 6 | ...) Show SMILES Fc1cccc(c1)N([C@@H](C(=O)NC1CCCCC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C29H29ClFN5O3/c30-23-13-5-4-12-22(23)26(27(38)34-20-9-2-1-3-10-20)35(21-11-6-8-19(31)18-21)28(39)24-14-15-25(37)36(24)29-32-16-7-17-33-29/h4-8,11-13,16-18,20,24,26H,1-3,9-10,14-15H2,(H,34,38)/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 US11021515 (2021) BindingDB Entry DOI: 10.7270/Q24J0J8K
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM363514 (US10640534, Compound 7 | US10689414, Compound 7 | ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CCCCC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C29H29ClFN5O3/c30-23-13-5-4-12-22(23)26(27(38)34-20-9-2-1-3-10-20)35(21-11-6-8-19(31)18-21)28(39)24-14-15-25(37)36(24)29-32-16-7-17-33-29/h4-8,11-13,16-18,20,24,26H,1-3,9-10,14-15H2,(H,34,38)/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 US11021515 (2021) BindingDB Entry DOI: 10.7270/Q24J0J8K
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM363514 (US10640534, Compound 7 | US10689414, Compound 7 | ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CCCCC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C29H29ClFN5O3/c30-23-13-5-4-12-22(23)26(27(38)34-20-9-2-1-3-10-20)35(21-11-6-8-19(31)18-21)28(39)24-14-15-25(37)36(24)29-32-16-7-17-33-29/h4-8,11-13,16-18,20,24,26H,1-3,9-10,14-15H2,(H,34,38)/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									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))	BDBM363516 (US10640534, Compound 9 | US10689414, Compound 9 | ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1COC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C26H21ClF3N5O4/c27-19-8-2-1-7-18(19)21(22(36)33-16-12-26(29,30)13-16)34(17-6-3-5-15(28)11-17)23(37)20-14-39-25(38)35(20)24-31-9-4-10-32-24/h1-11,16,20-21H,12-14H2,(H,33,36)/t20-,21-/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 [R132C] (Homo sapiens (Human))	BDBM363516 (US10640534, Compound 9 | US10689414, Compound 9 | ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1COC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C26H21ClF3N5O4/c27-19-8-2-1-7-18(19)21(22(36)33-16-12-26(29,30)13-16)34(17-6-3-5-15(28)11-17)23(37)20-14-39-25(38)35(20)24-31-9-4-10-32-24/h1-11,16,20-21H,12-14H2,(H,33,36)/t20-,21-/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 [R132H] (Homo sapiens (Human))	BDBM501376 (US11021515, Compound 12 | US11667673, Compound 12) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ncccc1F |r| Show InChI InChI=1S/C28H23ClF4N4O3/c29-20-8-2-1-7-19(20)24(26(39)35-17-14-28(32,33)15-17)36(18-6-3-5-16(30)13-18)27(40)22-10-11-23(38)37(22)25-21(31)9-4-12-34-25/h1-9,12-13,17,22,24H,10-11,14-15H2,(H,35,39)/t22-,24-/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))	BDBM363522 (US10640534, Compound 14 | US10689414, Compound 14 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1nccs1 |r| Show InChI InChI=1S/C26H22ClF3N4O3S/c27-19-7-2-1-6-18(19)22(23(36)32-16-13-26(29,30)14-16)33(17-5-3-4-15(28)12-17)24(37)20-8-9-21(35)34(20)25-31-10-11-38-25/h1-7,10-12,16,20,22H,8-9,13-14H2,(H,32,36)/t20-,22-/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 [R132C] (Homo sapiens (Human))	BDBM363522 (US10640534, Compound 14 | US10689414, Compound 14 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1nccs1 |r| Show InChI InChI=1S/C26H22ClF3N4O3S/c27-19-7-2-1-6-18(19)22(23(36)32-16-13-26(29,30)14-16)33(17-5-3-4-15(28)12-17)24(37)20-8-9-21(35)34(20)25-31-10-11-38-25/h1-7,10-12,16,20,22H,8-9,13-14H2,(H,32,36)/t20-,22-/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 [R132H] (Homo sapiens (Human))	BDBM363523 (US10640534, Compound 15 | US10689414, Compound 15 ...) Show SMILES Cc1cccnc1N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r| Show InChI InChI=1S/C29H26ClF3N4O3/c1-17-6-5-13-34-26(17)37-23(11-12-24(37)38)28(40)36(20-8-4-7-18(31)14-20)25(21-9-2-3-10-22(21)30)27(39)35-19-15-29(32,33)16-19/h2-10,13-14,19,23,25H,11-12,15-16H2,1H3,(H,35,39)/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 US11021515 (2021) BindingDB Entry DOI: 10.7270/Q24J0J8K
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM363523 (US10640534, Compound 15 | US10689414, Compound 15 ...) Show SMILES Cc1cccnc1N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r| Show InChI InChI=1S/C29H26ClF3N4O3/c1-17-6-5-13-34-26(17)37-23(11-12-24(37)38)28(40)36(20-8-4-7-18(31)14-20)25(21-9-2-3-10-22(21)30)27(39)35-19-15-29(32,33)16-19/h2-10,13-14,19,23,25H,11-12,15-16H2,1H3,(H,35,39)/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									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))	BDBM501382 (US11021515, Compound 18) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cnccn1 |r| Show InChI InChI=1S/C27H23ClF3N5O3/c28-20-7-2-1-6-19(20)24(25(38)34-17-13-27(30,31)14-17)35(18-5-3-4-16(29)12-18)26(39)21-8-9-23(37)36(21)22-15-32-10-11-33-22/h1-7,10-12,15,17,21,24H,8-9,13-14H2,(H,34,38)/t21-,24-/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 [R132C] (Homo sapiens (Human))	BDBM501382 (US11021515, Compound 18) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cnccn1 |r| Show InChI InChI=1S/C27H23ClF3N5O3/c28-20-7-2-1-6-19(20)24(25(38)34-17-13-27(30,31)14-17)35(18-5-3-4-16(29)12-18)26(39)21-8-9-23(37)36(21)22-15-32-10-11-33-22/h1-7,10-12,15,17,21,24H,8-9,13-14H2,(H,34,38)/t21-,24-/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 [R132H] (Homo sapiens (Human))	BDBM363528 (US10640534, Compound 20 | US10689414, Compound 20 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCCC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C28H25ClF3N5O3/c29-21-9-2-1-8-20(21)24(25(39)35-18-15-28(31,32)16-18)36(19-7-3-6-17(30)14-19)26(40)22-10-4-11-23(38)37(22)27-33-12-5-13-34-27/h1-3,5-9,12-14,18,22,24H,4,10-11,15-16H2,(H,35,39)/t22-,24-/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))	BDBM363529 (US10640534, Compound 21 | US10689414, Compound 21 ...) Show SMILES Cc1ccc(nc1)N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r| Show InChI InChI=1S/C29H26ClF3N4O3/c1-17-9-11-24(34-16-17)37-23(10-12-25(37)38)28(40)36(20-6-4-5-18(31)13-20)26(21-7-2-3-8-22(21)30)27(39)35-19-14-29(32,33)15-19/h2-9,11,13,16,19,23,26H,10,12,14-15H2,1H3,(H,35,39)/t23-,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 US11021515 (2021) BindingDB Entry DOI: 10.7270/Q24J0J8K
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM363529 (US10640534, Compound 21 | US10689414, Compound 21 ...) Show SMILES Cc1ccc(nc1)N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r| Show InChI InChI=1S/C29H26ClF3N4O3/c1-17-9-11-24(34-16-17)37-23(10-12-25(37)38)28(40)36(20-6-4-5-18(31)13-20)26(21-7-2-3-8-22(21)30)27(39)35-19-14-29(32,33)15-19/h2-9,11,13,16,19,23,26H,10,12,14-15H2,1H3,(H,35,39)/t23-,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 [R132H] (Homo sapiens (Human))	BDBM501387 (US11021515, Compound 23 | US11667673, Compound 23) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ccccc1 |r| Show InChI InChI=1S/C29H25ClF3N3O3/c30-23-12-5-4-11-22(23)26(27(38)34-19-16-29(32,33)17-19)36(21-10-6-7-18(31)15-21)28(39)24-13-14-25(37)35(24)20-8-2-1-3-9-20/h1-12,15,19,24,26H,13-14,16-17H2,(H,34,38)/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 US11021515 (2021) BindingDB Entry DOI: 10.7270/Q24J0J8K
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM363534 (US10640534, Compound 26 | US10689414, Compound 26 ...) Show SMILES COc1ccc(nc1)N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r| Show InChI InChI=1S/C29H26ClF3N4O4/c1-41-20-9-11-24(34-16-20)37-23(10-12-25(37)38)28(40)36(19-6-4-5-17(31)13-19)26(21-7-2-3-8-22(21)30)27(39)35-18-14-29(32,33)15-18/h2-9,11,13,16,18,23,26H,10,12,14-15H2,1H3,(H,35,39)/t23-,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 US11021515 (2021) BindingDB Entry DOI: 10.7270/Q24J0J8K
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM363535 (US10640534, Compound 27 | US10689414, Compound 27 ...) Show SMILES Cc1ccnc(c1)N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r| Show InChI InChI=1S/C29H26ClF3N4O3/c1-17-11-12-34-24(13-17)37-23(9-10-25(37)38)28(40)36(20-6-4-5-18(31)14-20)26(21-7-2-3-8-22(21)30)27(39)35-19-15-29(32,33)16-19/h2-8,11-14,19,23,26H,9-10,15-16H2,1H3,(H,35,39)/t23-,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 US11021515 (2021) BindingDB Entry DOI: 10.7270/Q24J0J8K
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM363536 (US10640534, Compound 28 | US10689414, Compound 28 ...) Show SMILES Cc1cccc(n1)N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r| Show InChI InChI=1S/C29H26ClF3N4O3/c1-17-6-4-11-24(34-17)37-23(12-13-25(37)38)28(40)36(20-8-5-7-18(31)14-20)26(21-9-2-3-10-22(21)30)27(39)35-19-15-29(32,33)16-19/h2-11,14,19,23,26H,12-13,15-16H2,1H3,(H,35,39)/t23-,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 US11021515 (2021) BindingDB Entry DOI: 10.7270/Q24J0J8K
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM363537 (US10640534, Compound 29 | US10689414, Compound 29 ...) Show SMILES Fc1ccc(nc1)N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r| Show InChI InChI=1S/C28H23ClF4N4O3/c29-21-7-2-1-6-20(21)25(26(39)35-18-13-28(32,33)14-18)36(19-5-3-4-16(30)12-19)27(40)22-9-11-24(38)37(22)23-10-8-17(31)15-34-23/h1-8,10,12,15,18,22,25H,9,11,13-14H2,(H,35,39)/t22-,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 [R132C] (Homo sapiens (Human))	BDBM363537 (US10640534, Compound 29 | US10689414, Compound 29 ...) Show SMILES Fc1ccc(nc1)N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r| Show InChI InChI=1S/C28H23ClF4N4O3/c29-21-7-2-1-6-20(21)25(26(39)35-18-13-28(32,33)14-18)36(19-5-3-4-16(30)12-19)27(40)22-9-11-24(38)37(22)23-10-8-17(31)15-34-23/h1-8,10,12,15,18,22,25H,9,11,13-14H2,(H,35,39)/t22-,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									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	<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))	BDBM363539 (US10640534, Compound 31 | US10689414, Compound 31 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ccc(cn1)C(F)(F)F |r| Show InChI InChI=1S/C29H23ClF6N4O3/c30-21-7-2-1-6-20(21)25(26(42)38-18-13-28(32,33)14-18)39(19-5-3-4-17(31)12-19)27(43)22-9-11-24(41)40(22)23-10-8-16(15-37-23)29(34,35)36/h1-8,10,12,15,18,22,25H,9,11,13-14H2,(H,38,42)/t22-,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))	BDBM363541 (US10640534, Compound 33 | US10689414, Compound 33 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(Cl)ccn1 |r| Show InChI InChI=1S/C28H23Cl2F3N4O3/c29-16-10-11-34-23(12-16)37-22(8-9-24(37)38)27(40)36(19-5-3-4-17(31)13-19)25(20-6-1-2-7-21(20)30)26(39)35-18-14-28(32,33)15-18/h1-7,10-13,18,22,25H,8-9,14-15H2,(H,35,39)/t22-,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))	BDBM363542 (US10640534, Compound 34 | US10689414, Compound 34 ...) Show SMILES Fc1cccc(c1)N([C@@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cccc(Cl)n1 |r| Show InChI InChI=1S/C28H23Cl2F3N4O3/c29-20-8-2-1-7-19(20)25(26(39)34-17-14-28(32,33)15-17)36(18-6-3-5-16(31)13-18)27(40)21-11-12-24(38)37(21)23-10-4-9-22(30)35-23/h1-10,13,17,21,25H,11-12,14-15H2,(H,34,39)/t21-,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))	BDBM363543 (US10640534, Compound 35 | US10689414, Compound 35 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cccc(Cl)n1 |r| Show InChI InChI=1S/C28H23Cl2F3N4O3/c29-20-8-2-1-7-19(20)25(26(39)34-17-14-28(32,33)15-17)36(18-6-3-5-16(31)13-18)27(40)21-11-12-24(38)37(21)23-10-4-9-22(30)35-23/h1-10,13,17,21,25H,11-12,14-15H2,(H,34,39)/t21-,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))	BDBM363545 (US10640534, Compound 64 | US10689414, Compound 64 ...) Show SMILES Fc1cccc(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/C29H23ClF3N5O3/c30-22-7-2-1-6-21(22)26(27(40)36-19-14-29(32,33)15-19)37(20-5-3-4-18(31)13-20)28(41)23-8-9-25(39)38(23)24-12-17(16-34)10-11-35-24/h1-7,10-13,19,23,26H,8-9,14-15H2,(H,36,40)/t23-,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 US11021515 (2021) BindingDB Entry DOI: 10.7270/Q24J0J8K
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM363545 (US10640534, Compound 64 | US10689414, Compound 64 ...) Show SMILES Fc1cccc(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/C29H23ClF3N5O3/c30-22-7-2-1-6-21(22)26(27(40)36-19-14-29(32,33)15-19)37(20-5-3-4-18(31)13-20)28(41)23-8-9-25(39)38(23)24-12-17(16-34)10-11-35-24/h1-7,10-13,19,23,26H,8-9,14-15H2,(H,36,40)/t23-,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 [R132H] (Homo sapiens (Human))	BDBM363548 (US10640534, Compound 40 | US10689414, Compound 40 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C(F)(F)F |r| Show InChI InChI=1S/C29H23ClF6N4O3/c30-21-7-2-1-6-20(21)25(26(42)38-18-14-28(32,33)15-18)39(19-5-3-4-17(31)13-19)27(43)22-8-9-24(41)40(22)23-12-16(10-11-37-23)29(34,35)36/h1-7,10-13,18,22,25H,8-9,14-15H2,(H,38,42)/t22-,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 [R132C] (Homo sapiens (Human))	BDBM363548 (US10640534, Compound 40 | US10689414, Compound 40 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C(F)(F)F |r| Show InChI InChI=1S/C29H23ClF6N4O3/c30-21-7-2-1-6-20(21)25(26(42)38-18-14-28(32,33)15-18)39(19-5-3-4-17(31)13-19)27(43)22-8-9-24(41)40(22)23-12-16(10-11-37-23)29(34,35)36/h1-7,10-13,18,22,25H,8-9,14-15H2,(H,38,42)/t22-,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									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))	BDBM363549 (US10640534, Compound 41 | US10689414, Compound 41 ...) Show SMILES COc1cccc(n1)N1[C@@H](CCC1=O)C(=O)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1cccc(F)c1 |r| Show InChI InChI=1S/C29H26ClF3N4O4/c1-41-24-11-5-10-23(35-24)37-22(12-13-25(37)38)28(40)36(19-7-4-6-17(31)14-19)26(20-8-2-3-9-21(20)30)27(39)34-18-15-29(32,33)16-18/h2-11,14,18,22,26H,12-13,15-16H2,1H3,(H,34,39)/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 US11021515 (2021) BindingDB Entry DOI: 10.7270/Q24J0J8K
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM363551 (US10640534, Compound 43 | US10689414, Compound 43 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cscn1 |r| Show InChI InChI=1S/C26H22ClF3N4O3S/c27-19-7-2-1-6-18(19)23(24(36)32-16-11-26(29,30)12-16)33(17-5-3-4-15(28)10-17)25(37)20-8-9-22(35)34(20)21-13-38-14-31-21/h1-7,10,13-14,16,20,23H,8-9,11-12H2,(H,32,36)/t20-,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 [R132C] (Homo sapiens (Human))	BDBM363551 (US10640534, Compound 43 | US10689414, Compound 43 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cscn1 |r| Show InChI InChI=1S/C26H22ClF3N4O3S/c27-19-7-2-1-6-18(19)23(24(36)32-16-11-26(29,30)12-16)33(17-5-3-4-15(28)10-17)25(37)20-8-9-22(35)34(20)21-13-38-14-31-21/h1-7,10,13-14,16,20,23H,8-9,11-12H2,(H,32,36)/t20-,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									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))	BDBM363553 (US10640534, Compound 45 | US10689414, Compound 45 ...) Show SMILES Fc1cccc(c1)N([C@H](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))	BDBM363556 (US10640534, Compound 47 | US10689414, Compound 47 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ccc(cn1)C#N |r| Show InChI InChI=1S/C29H23ClF3N5O3/c30-22-7-2-1-6-21(22)26(27(40)36-19-13-29(32,33)14-19)37(20-5-3-4-18(31)12-20)28(41)23-9-11-25(39)38(23)24-10-8-17(15-34)16-35-24/h1-8,10,12,16,19,23,26H,9,11,13-14H2,(H,36,40)/t23-,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 US11021515 (2021) BindingDB Entry DOI: 10.7270/Q24J0J8K
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM363556 (US10640534, Compound 47 | US10689414, Compound 47 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ccc(cn1)C#N |r| Show InChI InChI=1S/C29H23ClF3N5O3/c30-22-7-2-1-6-21(22)26(27(40)36-19-13-29(32,33)14-19)37(20-5-3-4-18(31)12-20)28(41)23-9-11-25(39)38(23)24-10-8-17(15-34)16-35-24/h1-8,10,12,16,19,23,26H,9,11,13-14H2,(H,36,40)/t23-,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 [R132H] (Homo sapiens (Human))	BDBM363557 (US10640534, Compound 48 | US10689414, Compound 48 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ccc(Cl)cn1 |r| Show InChI InChI=1S/C28H23Cl2F3N4O3/c29-16-8-10-23(34-15-16)37-22(9-11-24(37)38)27(40)36(19-5-3-4-17(31)12-19)25(20-6-1-2-7-21(20)30)26(39)35-18-13-28(32,33)14-18/h1-8,10,12,15,18,22,25H,9,11,13-14H2,(H,35,39)/t22-,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))	BDBM363558 (US10640534, Compound 49 | US10689414, Compound 49 ...) Show SMILES FC1CC(C1)NC(=O)[C@@H](N(C(=O)[C@@H]1CCC(=O)N1c1ncccn1)c1cccc(F)c1)c1ccccc1Cl |r,wU:8.9,wD:12.12,(-7.54,2.24,;-6.21,1.47,;-4.72,1.87,;-4.32,.38,;-5.81,-.01,;-2.99,-.38,;-1.65,.38,;-1.65,1.93,;-.32,-.38,;1.01,.38,;2.35,-.38,;2.35,-1.93,;3.68,.38,;3.68,1.93,;5.15,2.4,;6.05,1.15,;7.54,.76,;5.15,-.09,;5.55,-1.58,;4.46,-2.67,;4.86,-4.15,;6.34,-4.55,;7.43,-3.46,;7.03,-1.98,;1.01,1.93,;-.32,2.69,;-.32,4.23,;1.01,5,;2.35,4.23,;3.68,5,;2.35,2.69,;-.32,-1.93,;1.01,-2.69,;1.01,-4.23,;-.32,-5,;-1.65,-4.23,;-1.65,-2.69,;-3.19,-2.69,)| Show InChI InChI=1S/C27H24ClF2N5O3/c28-21-8-2-1-7-20(21)24(25(37)33-18-13-17(30)14-18)34(19-6-3-5-16(29)15-19)26(38)22-9-10-23(36)35(22)27-31-11-4-12-32-27/h1-8,11-12,15,17-18,22,24H,9-10,13-14H2,(H,33,37)/t17?,18?,22-,24-/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 [R132C] (Homo sapiens (Human))	BDBM363558 (US10640534, Compound 49 | US10689414, Compound 49 ...) Show SMILES FC1CC(C1)NC(=O)[C@@H](N(C(=O)[C@@H]1CCC(=O)N1c1ncccn1)c1cccc(F)c1)c1ccccc1Cl |r,wU:8.9,wD:12.12,(-7.54,2.24,;-6.21,1.47,;-4.72,1.87,;-4.32,.38,;-5.81,-.01,;-2.99,-.38,;-1.65,.38,;-1.65,1.93,;-.32,-.38,;1.01,.38,;2.35,-.38,;2.35,-1.93,;3.68,.38,;3.68,1.93,;5.15,2.4,;6.05,1.15,;7.54,.76,;5.15,-.09,;5.55,-1.58,;4.46,-2.67,;4.86,-4.15,;6.34,-4.55,;7.43,-3.46,;7.03,-1.98,;1.01,1.93,;-.32,2.69,;-.32,4.23,;1.01,5,;2.35,4.23,;3.68,5,;2.35,2.69,;-.32,-1.93,;1.01,-2.69,;1.01,-4.23,;-.32,-5,;-1.65,-4.23,;-1.65,-2.69,;-3.19,-2.69,)| Show InChI InChI=1S/C27H24ClF2N5O3/c28-21-8-2-1-7-20(21)24(25(37)33-18-13-17(30)14-18)34(19-6-3-5-16(29)15-19)26(38)22-9-10-23(36)35(22)27-31-11-4-12-32-27/h1-8,11-12,15,17-18,22,24H,9-10,13-14H2,(H,33,37)/t17?,18?,22-,24-/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 [R132H] (Homo sapiens (Human))	BDBM363560 (US10640534, Compound 51 | US10689414, Compound 51 ...) Show SMILES Fc1cccc(c1)N(C(C(=O)NC1CC(F)(F)C1)c1c(Cl)cccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ncccn1 |r| Show InChI InChI=1S/C27H22Cl2F3N5O3/c28-18-6-2-7-19(29)22(18)23(24(39)35-16-13-27(31,32)14-16)36(17-5-1-4-15(30)12-17)25(40)20-8-9-21(38)37(20)26-33-10-3-11-34-26/h1-7,10-12,16,20,23H,8-9,13-14H2,(H,35,39)/t20-,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))	BDBM363561 (US10640534, Compound 52 | US10689414, Compound 52 ...) Show SMILES Fc1cccc(c1)N([C@@H](C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C31H27ClF3N5O3/c32-24-7-2-1-6-23(24)28(29(42)38-21-10-13-31(34,35)14-11-21)39(22-5-3-4-20(33)17-22)30(43)25-8-9-27(41)40(25)26-16-19(18-36)12-15-37-26/h1-7,12,15-17,21,25,28H,8-11,13-14H2,(H,38,42)/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 US11021515 (2021) BindingDB Entry DOI: 10.7270/Q24J0J8K
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM363561 (US10640534, Compound 52 | US10689414, Compound 52 ...) Show SMILES Fc1cccc(c1)N([C@@H](C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C31H27ClF3N5O3/c32-24-7-2-1-6-23(24)28(29(42)38-21-10-13-31(34,35)14-11-21)39(22-5-3-4-20(33)17-22)30(43)25-8-9-27(41)40(25)26-16-19(18-36)12-15-37-26/h1-7,12,15-17,21,25,28H,8-11,13-14H2,(H,38,42)/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									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))	BDBM363563 (US10640534, Compound 53 | US10689414, Compound 53 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CCC(F)(F)CC1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C31H27ClF3N5O3/c32-24-7-2-1-6-23(24)28(29(42)38-21-10-13-31(34,35)14-11-21)39(22-5-3-4-20(33)17-22)30(43)25-8-9-27(41)40(25)26-16-19(18-36)12-15-37-26/h1-7,12,15-17,21,25,28H,8-11,13-14H2,(H,38,42)/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 US11021515 (2021) BindingDB Entry DOI: 10.7270/Q24J0J8K
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM363565 (US10640534, Compound 55 | US10689414, Compound 55 ...) Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCCC(=O)N1c1cc(ccn1)C#N |r| Show InChI InChI=1S/C30H25ClF3N5O3/c31-23-8-2-1-7-22(23)27(28(41)37-20-15-30(33,34)16-20)38(21-6-3-5-19(32)14-21)29(42)24-9-4-10-26(40)39(24)25-13-18(17-35)11-12-36-25/h1-3,5-8,11-14,20,24,27H,4,9-10,15-16H2,(H,37,41)/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 US11021515 (2021) BindingDB Entry DOI: 10.7270/Q24J0J8K
					More data for this Ligand-Target Pair

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