BDBM247601 US10112931, Example 201::US9434719, 201::US9688672, Example 201

SMILES: C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2ncc(cn2)-c2cccc(c2F)C(F)(F)F)n1

InChI Key: InChIKey=OMLKQWGXCCTPMV-ZLXOECBPSA-N

Data: 6 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 247601   

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 (Homo sapiens (Human))	BDBM247601 (US10112931, Example 201 | US9434719, 201 | US96886...) Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2ncc(cn2)-c2cccc(c2F)C(F)(F)F)n1 |r| Show InChI InChI=1S/C22H20F4N6O3/c1-11(30-20-27-7-6-17(31-20)32-16(12(2)33)10-35-21(32)34)19-28-8-13(9-29-19)14-4-3-5-15(18(14)23)22(24,25)26/h3-9,11-12,16,33H,10H2,1-2H3,(H,27,30,31)/t11?,12-,16-/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	344	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide ph...				US Patent US9434719 (2016) BindingDB Entry DOI: 10.7270/Q2QV3KFR
					More data for this Ligand-Target Pair
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H) (Homo sapiens (Human))	BDBM247601 (US10112931, Example 201 | US9434719, 201 | US96886...) Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2ncc(cn2)-c2cccc(c2F)C(F)(F)F)n1 |r| Show InChI InChI=1S/C22H20F4N6O3/c1-11(30-20-27-7-6-17(31-20)32-16(12(2)33)10-35-21(32)34)19-28-8-13(9-29-19)14-4-3-5-15(18(14)23)22(24,25)26/h3-9,11-12,16,33H,10H2,1-2H3,(H,27,30,31)/t11?,12-,16-/m1/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	43	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description The IDH1 (R132H) mutant catalyzes the reduced form of NADP+(NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide pho...				US Patent US9688672 (2017) BindingDB Entry DOI: 10.7270/Q2251GBM
					More data for this Ligand-Target Pair
IDH1 R132H (Homo sapiens (Human))	BDBM247601 (US10112931, Example 201 | US9434719, 201 | US96886...) Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2ncc(cn2)-c2cccc(c2F)C(F)(F)F)n1 |r| Show InChI InChI=1S/C22H20F4N6O3/c1-11(30-20-27-7-6-17(31-20)32-16(12(2)33)10-35-21(32)34)19-28-8-13(9-29-19)14-4-3-5-15(18(14)23)22(24,25)26/h3-9,11-12,16,33H,10H2,1-2H3,(H,27,30,31)/t11?,12-,16-/m1/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	344	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide ph...				US Patent US10112931 (2018) BindingDB Entry DOI: 10.7270/Q2PG1TRT
					More data for this Ligand-Target Pair
IDH1 R132H (Homo sapiens (Human))	BDBM247601 (US10112931, Example 201 | US9434719, 201 | US96886...) Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2ncc(cn2)-c2cccc(c2F)C(F)(F)F)n1 |r| Show InChI InChI=1S/C22H20F4N6O3/c1-11(30-20-27-7-6-17(31-20)32-16(12(2)33)10-35-21(32)34)19-28-8-13(9-29-19)14-4-3-5-15(18(14)23)22(24,25)26/h3-9,11-12,16,33H,10H2,1-2H3,(H,27,30,31)/t11?,12-,16-/m1/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	43	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide ph...				US Patent US10112931 (2018) BindingDB Entry DOI: 10.7270/Q2PG1TRT
					More data for this Ligand-Target Pair
IDH1 R132H (Homo sapiens (Human))	BDBM247601 (US10112931, Example 201 | US9434719, 201 | US96886...) Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2ncc(cn2)-c2cccc(c2F)C(F)(F)F)n1 |r| Show InChI InChI=1S/C22H20F4N6O3/c1-11(30-20-27-7-6-17(31-20)32-16(12(2)33)10-35-21(32)34)19-28-8-13(9-29-19)14-4-3-5-15(18(14)23)22(24,25)26/h3-9,11-12,16,33H,10H2,1-2H3,(H,27,30,31)/t11?,12-,16-/m1/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.4	25
NOVARTIS AG US Patent					Assay Description Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a produc...				US Patent US10112931 (2018) BindingDB Entry DOI: 10.7270/Q2PG1TRT
					More data for this Ligand-Target Pair
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H) (Homo sapiens (Human))	BDBM247601 (US10112931, Example 201 | US9434719, 201 | US96886...) Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2ncc(cn2)-c2cccc(c2F)C(F)(F)F)n1 |r| Show InChI InChI=1S/C22H20F4N6O3/c1-11(30-20-27-7-6-17(31-20)32-16(12(2)33)10-35-21(32)34)19-28-8-13(9-29-19)14-4-3-5-15(18(14)23)22(24,25)26/h3-9,11-12,16,33H,10H2,1-2H3,(H,27,30,31)/t11?,12-,16-/m1/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	344	n/a	n/a	n/a	n/a	7.5	25
NOVARTIS AG US Patent					Assay Description The IDH1 (R132H) mutant catalyzes the reduced form of NADP+(NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide pho...				US Patent US9688672 (2017) BindingDB Entry DOI: 10.7270/Q2251GBM
					More data for this Ligand-Target Pair