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Patent code US10919862

Compile Data Set for Download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
IDH1 R132H


(Homo sapiens (Human))
BDBM482795
PNG
(US10919862, Example 2-6 | [(1 S,5R)-1,3,3-trimethy...)
Show SMILES CC1(C)C[C@H](C[C@@](C)(CO)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cnccc12
Show InChI InChI=1S/C23H27F3N4O2/c1-21(2)10-16(11-22(3,13-21)14-31)30-19-8-9-27-12-18(19)29-20(30)28-15-4-6-17(7-5-15)32-23(24,25)26/h4-9,12,16,31H,10-11,13-14H2,1-3H3,(H,28,29)/t16-,22-/m1/s1
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 30n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10919862 (2021)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM482792
PNG
(3-(1-[(1R,5R)-5-(hydroxymethyl)-3,3-dimethylcycloh...)
Show SMILES CC1(C)C[C@@H](CO)C[C@H](C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(O)=O)ccc12
Show InChI InChI=1S/C26H30F3N3O4/c1-25(2)13-17(15-33)11-19(14-25)32-22-9-3-16(4-10-23(34)35)12-21(22)31-24(32)30-18-5-7-20(8-6-18)36-26(27,28)29/h3,5-9,12,17,19,33H,4,10-11,13-15H2,1-2H3,(H,30,31)(H,34,35)/t17-,19+/m0/s1
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 180n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10919862 (2021)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM482793
PNG
(3-(1-[(1R,5R)-3-(hydroxymethyl)-3,5-dimethylcycloh...)
Show SMILES C[C@H]1C[C@H](CC(C)(CO)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(O)=O)ccc12
Show InChI InChI=1S/C26H30F3N3O4/c1-16-11-19(14-25(2,13-16)15-33)32-22-9-3-17(4-10-23(34)35)12-21(22)31-24(32)30-18-5-7-20(8-6-18)36-26(27,28)29/h3,5-9,12,16,19,33H,4,10-11,13-15H2,1-2H3,(H,30,31)(H,34,35)/t16-,19+,25?/m0/s1
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 270n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10919862 (2021)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM482790
PNG
(1-[(1R,5R)-3-(hydroxymethyl)-3,5-dimethylcyclohexy...)
Show SMILES C[C@H]1C[C@H](CC(C)(CO)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(ccc12)C(O)=O
Show InChI InChI=1S/C24H26F3N3O4/c1-14-9-17(12-23(2,11-14)13-31)30-20-8-3-15(21(32)33)10-19(20)29-22(30)28-16-4-6-18(7-5-16)34-24(25,26)27/h3-8,10,14,17,31H,9,11-13H2,1-2H3,(H,28,29)(H,32,33)/t14-,17+,23?/m0/s1
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 500n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10919862 (2021)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM482792
PNG
(3-(1-[(1R,5R)-5-(hydroxymethyl)-3,3-dimethylcycloh...)
Show SMILES CC1(C)C[C@@H](CO)C[C@H](C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(O)=O)ccc12
Show InChI InChI=1S/C26H30F3N3O4/c1-25(2)13-17(15-33)11-19(14-25)32-22-9-3-16(4-10-23(34)35)12-21(22)31-24(32)30-18-5-7-20(8-6-18)36-26(27,28)29/h3,5-9,12,17,19,33H,4,10-11,13-15H2,1-2H3,(H,30,31)(H,34,35)/t17-,19+/m0/s1
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.20E+3n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Levels of (2R)-2-hydroxyglutarate (2HG) were measured in medium of a cell line with overexpression of mutated isocitrate dehydrogenase (mIDH) protein...


US Patent US10919862 (2021)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM482795
PNG
(US10919862, Example 2-6 | [(1 S,5R)-1,3,3-trimethy...)
Show SMILES CC1(C)C[C@H](C[C@@](C)(CO)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cnccc12
Show InChI InChI=1S/C23H27F3N4O2/c1-21(2)10-16(11-22(3,13-21)14-31)30-19-8-9-27-12-18(19)29-20(30)28-15-4-6-17(7-5-15)32-23(24,25)26/h4-9,12,16,31H,10-11,13-14H2,1-3H3,(H,28,29)/t16-,22-/m1/s1
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.60E+3n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Levels of (2R)-2-hydroxyglutarate (2HG) were measured in medium of a cell line with overexpression of mutated isocitrate dehydrogenase (mIDH) protein...


US Patent US10919862 (2021)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM482793
PNG
(3-(1-[(1R,5R)-3-(hydroxymethyl)-3,5-dimethylcycloh...)
Show SMILES C[C@H]1C[C@H](CC(C)(CO)C1)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(O)=O)ccc12
Show InChI InChI=1S/C26H30F3N3O4/c1-16-11-19(14-25(2,13-16)15-33)32-22-9-3-17(4-10-23(34)35)12-21(22)31-24(32)30-18-5-7-20(8-6-18)36-26(27,28)29/h3,5-9,12,16,19,33H,4,10-11,13-15H2,1-2H3,(H,30,31)(H,34,35)/t16-,19+,25?/m0/s1
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.20E+3n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Levels of (2R)-2-hydroxyglutarate (2HG) were measured in medium of a cell line with overexpression of mutated isocitrate dehydrogenase (mIDH) protein...


US Patent US10919862 (2021)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM482794
PNG
(3-(1-[(1R,4R,5S)-4-hydroxy-3,35-trimethylcyclohexy...)
Show SMILES C[C@H]1C[C@H](CC(C)(C)[C@@H]1O)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(O)=O)ccc12
Show InChI InChI=1S/C26H30F3N3O4/c1-15-12-18(14-25(2,3)23(15)35)32-21-10-4-16(5-11-22(33)34)13-20(21)31-24(32)30-17-6-8-19(9-7-17)36-26(27,28)29/h4,6-10,13,15,18,23,35H,5,11-12,14H2,1-3H3,(H,30,31)(H,33,34)/t15-,18+,23+/m0/s1
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 4.10E+3n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10919862 (2021)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM482791
PNG
(1-[(1R,4R,5S)-4-hydroxy-3,3,5-trimethylcyclohexyl]...)
Show SMILES C[C@H]1C[C@H](CC(C)(C)[C@@H]1O)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(ccc12)C(O)=O
Show InChI InChI=1S/C24H26F3N3O4/c1-13-10-16(12-23(2,3)20(13)31)30-19-9-4-14(21(32)33)11-18(19)29-22(30)28-15-5-7-17(8-6-15)34-24(25,26)27/h4-9,11,13,16,20,31H,10,12H2,1-3H3,(H,28,29)(H,32,33)/t13-,16+,20+/m0/s1
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 4.80E+3n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...


US Patent US10919862 (2021)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%