BDBM247599 US10112931, Example 197::US9434719, 197::US9688672, Example 197

SMILES: C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2nc(C)c(s2)-c2ccnc(c2)C(C)(C)C(F)(F)F)n1

InChI Key: InChIKey=USESWMZOECWBKB-IGLHTZBQSA-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 = 247599   

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))	BDBM247599 (US10112931, Example 197 | US9434719, 197 | US96886...) Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2nc(C)c(s2)-c2ccnc(c2)C(C)(C)C(F)(F)F)n1 |r,w:15.16| Show InChI InChI=1S/C24H27F3N6O3S/c1-12-19(15-6-8-28-17(10-15)23(4,5)24(25,26)27)37-20(30-12)13(2)31-21-29-9-7-18(32-21)33-16(14(3)34)11-36-22(33)35/h6-10,13-14,16,34H,11H2,1-5H3,(H,29,31,32)/t13?,14-,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	2.01E+3	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))	BDBM247599 (US10112931, Example 197 | US9434719, 197 | US96886...) Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2nc(C)c(s2)-c2ccnc(c2)C(C)(C)C(F)(F)F)n1 |r,w:15.16| Show InChI InChI=1S/C24H27F3N6O3S/c1-12-19(15-6-8-28-17(10-15)23(4,5)24(25,26)27)37-20(30-12)13(2)31-21-29-9-7-18(32-21)33-16(14(3)34)11-36-22(33)35/h6-10,13-14,16,34H,11H2,1-5H3,(H,29,31,32)/t13?,14-,16-/m1/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<16	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
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H) (Homo sapiens (Human))	BDBM247599 (US10112931, Example 197 | US9434719, 197 | US96886...) Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2nc(C)c(s2)-c2ccnc(c2)C(C)(C)C(F)(F)F)n1 |r,w:15.16| Show InChI InChI=1S/C24H27F3N6O3S/c1-12-19(15-6-8-28-17(10-15)23(4,5)24(25,26)27)37-20(30-12)13(2)31-21-29-9-7-18(32-21)33-16(14(3)34)11-36-22(33)35/h6-10,13-14,16,34H,11H2,1-5H3,(H,29,31,32)/t13?,14-,16-/m1/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.01E+3	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
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H) (Homo sapiens (Human))	BDBM247599 (US10112931, Example 197 | US9434719, 197 | US96886...) Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2nc(C)c(s2)-c2ccnc(c2)C(C)(C)C(F)(F)F)n1 |r,w:15.16| Show InChI InChI=1S/C24H27F3N6O3S/c1-12-19(15-6-8-28-17(10-15)23(4,5)24(25,26)27)37-20(30-12)13(2)31-21-29-9-7-18(32-21)33-16(14(3)34)11-36-22(33)35/h6-10,13-14,16,34H,11H2,1-5H3,(H,29,31,32)/t13?,14-,16-/m1/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<15.9	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
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H) (Homo sapiens (Human))	BDBM247599 (US10112931, Example 197 | US9434719, 197 | US96886...) Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2nc(C)c(s2)-c2ccnc(c2)C(C)(C)C(F)(F)F)n1 |r,w:15.16| Show InChI InChI=1S/C24H27F3N6O3S/c1-12-19(15-6-8-28-17(10-15)23(4,5)24(25,26)27)37-20(30-12)13(2)31-21-29-9-7-18(32-21)33-16(14(3)34)11-36-22(33)35/h6-10,13-14,16,34H,11H2,1-5H3,(H,29,31,32)/t13?,14-,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))	BDBM247599 (US10112931, Example 197 | US9434719, 197 | US96886...) Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2nc(C)c(s2)-c2ccnc(c2)C(C)(C)C(F)(F)F)n1 |r,w:15.16| Show InChI InChI=1S/C24H27F3N6O3S/c1-12-19(15-6-8-28-17(10-15)23(4,5)24(25,26)27)37-20(30-12)13(2)31-21-29-9-7-18(32-21)33-16(14(3)34)11-36-22(33)35/h6-10,13-14,16,34H,11H2,1-5H3,(H,29,31,32)/t13?,14-,16-/m1/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.01E+3	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