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BDBM247579 US10112931, Example 157::US9434719, 157::US9688672, Example 157

SMILES: C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2nc(no2)-c2ccc(Cl)cc2C(F)(F)F)n1

InChI Key: InChIKey=UXGRUBLQGMQKGE-LOSDWXTDNA-N

Data: 8 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 8 hits for monomerid = 247579   
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))
BDBM247579
PNG
(US10112931, Example 157 | US9434719, 157 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2nc(no2)-c2ccc(Cl)cc2C(F)(F)F)n1
Show InChI InChI=1/C20H18ClF3N6O4/c1-9(17-28-16(29-34-17)12-4-3-11(21)7-13(12)20(22,23)24)26-18-25-6-5-15(27-18)30-14(10(2)31)8-33-19(30)32/h3-7,9-10,14,31H,8H2,1-2H3,(H,25,26,27)/t9?,10-,14-/s2
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 33n/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))
BDBM247579
PNG
(US10112931, Example 157 | US9434719, 157 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2nc(no2)-c2ccc(Cl)cc2C(F)(F)F)n1
Show InChI InChI=1/C20H18ClF3N6O4/c1-9(17-28-16(29-34-17)12-4-3-11(21)7-13(12)20(22,23)24)26-18-25-6-5-15(27-18)30-14(10(2)31)8-33-19(30)32/h3-7,9-10,14,31H,8H2,1-2H3,(H,25,26,27)/t9?,10-,14-/s2
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 32n/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
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H)


(Homo sapiens (Human))
BDBM247579
PNG
(US10112931, Example 157 | US9434719, 157 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2nc(no2)-c2ccc(Cl)cc2C(F)(F)F)n1
Show InChI InChI=1/C20H18ClF3N6O4/c1-9(17-28-16(29-34-17)12-4-3-11(21)7-13(12)20(22,23)24)26-18-25-6-5-15(27-18)30-14(10(2)31)8-33-19(30)32/h3-7,9-10,14,31H,8H2,1-2H3,(H,25,26,27)/t9?,10-,14-/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 2.70E+3n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM247579
PNG
(US10112931, Example 157 | US9434719, 157 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2nc(no2)-c2ccc(Cl)cc2C(F)(F)F)n1
Show InChI InChI=1/C20H18ClF3N6O4/c1-9(17-28-16(29-34-17)12-4-3-11(21)7-13(12)20(22,23)24)26-18-25-6-5-15(27-18)30-14(10(2)31)8-33-19(30)32/h3-7,9-10,14,31H,8H2,1-2H3,(H,25,26,27)/t9?,10-,14-/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 32n/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))
BDBM247579
PNG
(US10112931, Example 157 | US9434719, 157 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2nc(no2)-c2ccc(Cl)cc2C(F)(F)F)n1
Show InChI InChI=1/C20H18ClF3N6O4/c1-9(17-28-16(29-34-17)12-4-3-11(21)7-13(12)20(22,23)24)26-18-25-6-5-15(27-18)30-14(10(2)31)8-33-19(30)32/h3-7,9-10,14,31H,8H2,1-2H3,(H,25,26,27)/t9?,10-,14-/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 2.70E+3n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM247579
PNG
(US10112931, Example 157 | US9434719, 157 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2nc(no2)-c2ccc(Cl)cc2C(F)(F)F)n1
Show InChI InChI=1/C20H18ClF3N6O4/c1-9(17-28-16(29-34-17)12-4-3-11(21)7-13(12)20(22,23)24)26-18-25-6-5-15(27-18)30-14(10(2)31)8-33-19(30)32/h3-7,9-10,14,31H,8H2,1-2H3,(H,25,26,27)/t9?,10-,14-/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 1.15E+3n/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))
BDBM247579
PNG
(US10112931, Example 157 | US9434719, 157 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2nc(no2)-c2ccc(Cl)cc2C(F)(F)F)n1
Show InChI InChI=1/C20H18ClF3N6O4/c1-9(17-28-16(29-34-17)12-4-3-11(21)7-13(12)20(22,23)24)26-18-25-6-5-15(27-18)30-14(10(2)31)8-33-19(30)32/h3-7,9-10,14,31H,8H2,1-2H3,(H,25,26,27)/t9?,10-,14-/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 33n/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))
BDBM247579
PNG
(US10112931, Example 157 | US9434719, 157 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2nc(no2)-c2ccc(Cl)cc2C(F)(F)F)n1
Show InChI InChI=1/C20H18ClF3N6O4/c1-9(17-28-16(29-34-17)12-4-3-11(21)7-13(12)20(22,23)24)26-18-25-6-5-15(27-18)30-14(10(2)31)8-33-19(30)32/h3-7,9-10,14,31H,8H2,1-2H3,(H,25,26,27)/t9?,10-,14-/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 33n/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