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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)
LigandTarget/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
pHTemp
°C
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM247777
PNG
(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/an/a 45.5n/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
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H)


(Homo sapiens (Human))
BDBM247777
PNG
(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/an/a 36n/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)


BindingDB Entry DOI: 10.7270/Q2251GBM
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247777
PNG
(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/an/a 36n/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)


BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247777
PNG
(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/an/a 36n/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)


BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247777
PNG
(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/an/a 50n/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)


BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H)


(Homo sapiens (Human))
BDBM247777
PNG
(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/an/a 45n/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)


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