BDBM247777 US10112931, Example 380::US9434719, 380::US9688672, Example 380

SMILES: C[C@@H](N)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cnc(s2)-c2ccc(Cl)cc2)n1

InChI Key: InChIKey=TWTIWFVVDBVARH-TYNCELHUSA-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 = 247777   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM247777 (US10112931, Example 380 | US9434719, 380 | US96886...) Show SMILES C[C@@H](N)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cnc(s2)-c2ccc(Cl)cc2)n1 Show InChI InChI=1S/C20H21ClN6O2S/c1-11(22)15-10-29-20(28)27(15)17-7-8-23-19(26-17)25-12(2)16-9-24-18(30-16)13-3-5-14(21)6-4-13/h3-9,11-12,15H,10,22H2,1-2H3,(H,23,25,26)/t11-,12+,15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	45.5	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))	BDBM247777 (US10112931, Example 380 | US9434719, 380 | US96886...) Show SMILES C[C@@H](N)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cnc(s2)-c2ccc(Cl)cc2)n1 Show InChI InChI=1S/C20H21ClN6O2S/c1-11(22)15-10-29-20(28)27(15)17-7-8-23-19(26-17)25-12(2)16-9-24-18(30-16)13-3-5-14(21)6-4-13/h3-9,11-12,15H,10,22H2,1-2H3,(H,23,25,26)/t11-,12+,15-/m1/s1	PDB GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	36	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))	BDBM247777 (US10112931, Example 380 | US9434719, 380 | US96886...) Show SMILES C[C@@H](N)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cnc(s2)-c2ccc(Cl)cc2)n1 Show InChI InChI=1S/C20H21ClN6O2S/c1-11(22)15-10-29-20(28)27(15)17-7-8-23-19(26-17)25-12(2)16-9-24-18(30-16)13-3-5-14(21)6-4-13/h3-9,11-12,15H,10,22H2,1-2H3,(H,23,25,26)/t11-,12+,15-/m1/s1	PDB GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	36	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))	BDBM247777 (US10112931, Example 380 | US9434719, 380 | US96886...) Show SMILES C[C@@H](N)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cnc(s2)-c2ccc(Cl)cc2)n1 Show InChI InChI=1S/C20H21ClN6O2S/c1-11(22)15-10-29-20(28)27(15)17-7-8-23-19(26-17)25-12(2)16-9-24-18(30-16)13-3-5-14(21)6-4-13/h3-9,11-12,15H,10,22H2,1-2H3,(H,23,25,26)/t11-,12+,15-/m1/s1	PDB GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	36	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))	BDBM247777 (US10112931, Example 380 | US9434719, 380 | US96886...) Show SMILES C[C@@H](N)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cnc(s2)-c2ccc(Cl)cc2)n1 Show InChI InChI=1S/C20H21ClN6O2S/c1-11(22)15-10-29-20(28)27(15)17-7-8-23-19(26-17)25-12(2)16-9-24-18(30-16)13-3-5-14(21)6-4-13/h3-9,11-12,15H,10,22H2,1-2H3,(H,23,25,26)/t11-,12+,15-/m1/s1	PDB GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	50	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))	BDBM247777 (US10112931, Example 380 | US9434719, 380 | US96886...) Show SMILES C[C@@H](N)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cnc(s2)-c2ccc(Cl)cc2)n1 Show InChI InChI=1S/C20H21ClN6O2S/c1-11(22)15-10-29-20(28)27(15)17-7-8-23-19(26-17)25-12(2)16-9-24-18(30-16)13-3-5-14(21)6-4-13/h3-9,11-12,15H,10,22H2,1-2H3,(H,23,25,26)/t11-,12+,15-/m1/s1	PDB GoogleScholar	PC cid PC sid UniChem	US Patent	n/a	n/a	45	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