null

SMILES: Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1ccc(cn1)C#N

InChI Key: InChIKey=COACOKWKMBXXGC-OZXSUGGESA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 363556   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	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	<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
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	<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
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 US10640534 (2020)
					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					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)
					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)
					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					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)
					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					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)
					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 US10717764 (2020)
					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)
					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 US10689414 (2020)
					More data for this Ligand-Target Pair