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BDBM247615 US10112931, Example 217::US9434719, 217 as TFA salt::US9688672, Example 217

SMILES: C[C@@H](O)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2cnc(s2)-c2ccc(Cl)cc2)ncc1F

InChI Key: InChIKey=WUFHWWGCPRCXLY-JOGVEPCDNA-N

Data: 5 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 5 hits for monomerid = 247615   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM247615
PNG
(US10112931, Example 217 | US9434719, 217 as TFA sa...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2cnc(s2)-c2ccc(Cl)cc2)ncc1F
Show InChI InChI=1/C20H19ClFN5O3S/c1-10(16-8-23-18(31-16)12-3-5-13(21)6-4-12)25-19-24-7-14(22)17(26-19)27-15(11(2)28)9-30-20(27)29/h3-8,10-11,15,28H,9H2,1-2H3,(H,24,25,26)/t10-,11+,15+/s2
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 22.5n/an/an/an/a7.525



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
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM247615
PNG
(US10112931, Example 217 | US9434719, 217 as TFA sa...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2cnc(s2)-c2ccc(Cl)cc2)ncc1F
Show InChI InChI=1/C20H19ClFN5O3S/c1-10(16-8-23-18(31-16)12-3-5-13(21)6-4-12)25-19-24-7-14(22)17(26-19)27-15(11(2)28)9-30-20(27)29/h3-8,10-11,15,28H,9H2,1-2H3,(H,24,25,26)/t10-,11+,15+/s2
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 22n/an/an/an/a7.425



Novartis AG

US Patent


Assay Description
The biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction ...


US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247615
PNG
(US10112931, Example 217 | US9434719, 217 as TFA sa...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2cnc(s2)-c2ccc(Cl)cc2)ncc1F
Show InChI InChI=1/C20H19ClFN5O3S/c1-10(16-8-23-18(31-16)12-3-5-13(21)6-4-12)25-19-24-7-14(22)17(26-19)27-15(11(2)28)9-30-20(27)29/h3-8,10-11,15,28H,9H2,1-2H3,(H,24,25,26)/t10-,11+,15+/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 19n/an/an/an/a7.425



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)


Article DOI: 10.1016/j.ab.2006.10.017
BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247615
PNG
(US10112931, Example 217 | US9434719, 217 as TFA sa...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2cnc(s2)-c2ccc(Cl)cc2)ncc1F
Show InChI InChI=1/C20H19ClFN5O3S/c1-10(16-8-23-18(31-16)12-3-5-13(21)6-4-12)25-19-24-7-14(22)17(26-19)27-15(11(2)28)9-30-20(27)29/h3-8,10-11,15,28H,9H2,1-2H3,(H,24,25,26)/t10-,11+,15+/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 12n/an/an/an/a7.525



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)


Article DOI: 10.1016/j.ab.2006.10.017
BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H)


(Homo sapiens (Human))
BDBM247615
PNG
(US10112931, Example 217 | US9434719, 217 as TFA sa...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2cnc(s2)-c2ccc(Cl)cc2)ncc1F
Show InChI InChI=1/C20H19ClFN5O3S/c1-10(16-8-23-18(31-16)12-3-5-13(21)6-4-12)25-19-24-7-14(22)17(26-19)27-15(11(2)28)9-30-20(27)29/h3-8,10-11,15,28H,9H2,1-2H3,(H,24,25,26)/t10-,11+,15+/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 22n/an/an/an/a7.525



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)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q2251GBM
More data for this
Ligand-Target Pair